CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178053_p7 (94228)

Formula C₃₇H₆₂N₁₁O₁₆

MW 916.96

InChIKey RRTIONDZEJYWBN-FVDAIGQTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 128

Number_Heavy_Atoms 64

Number_Rings 4

Number_Bonds 131

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 14

ONatoms 27

HB_Donor 15

HB_Acceptor 13

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -8.19

logP -6.0205

PSA 443.55

MR 229.131

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.02152

PM7_Total_Energy_ev -12150.34322

PM7_Electronic_Energy_ev -180707.79031

PM7_Dipole_Debye 14.68229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev -2.864

PM7_COSMO_Area_square_ang 655.04

PM7_COSMO_Volue_cubic_ang 1037.97

PM7_Electron_Affinity_ev 2.864

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -6.8365

PM7_Electronigativity_ev 6.8365

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 5.88265981749528

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-[(6~{S})-2-amino-1,4,5,6-tetrahydropyrimidin-3-ium-6-yl]-2-[[(1~{S})-1-[3-[[(1~{S},2~{S})-2-[(2~{S},3~{R},4~{S},5~{R})-5-(azaniumylmethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-1-carboxylato-2-[(2~{S},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]ethyl]ammonio]propylcarbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoylamino]-3-methyl-butanoate

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)C(C(C(=O)[O-])[NH2+]CCCNC(=O)C(CC(C)C)NC(=O)C(C3CC[NH+]=C(N3)N)NC(=O)NC(C(=O)[O-])C(C)C)OC4C(C(C(O4)C[NH3+])O)O)O)O

Canonical_SMILES [NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]([C@@H](C(=O)O)[NH2+]CCCNC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CC[NH]=C(N1)N)NC(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O

InChI 1/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/p+1/fC37H62N11O16/h38,40-47H,39H2/q+1

InChI_3D 1S/C37H62N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,42,44,50-53H,5-6,8-10,12-13,38-39H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H,45,49,61)(H2,46,47,60)/p+2/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1

AuxInfo 1/1/N:22,23,24,25,27,11,1,30,29,12,2,28,26,36,37,17,32,18,3,34,31,33,14,13,15,16,35,19,7,6,20,9,8,21,5,10,4,48,42,47,43,41,44,39,38,46,45,40,51,61,60,62,63,54,53,50,56,49,55,57,52,59,58,64/E:(1,2)(3,4)(56,57)(58,59)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNN+N+O-O-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;s11;;;s13;s14;s11;s14;s13;s15;s16;;;;;s18;;;s27;s27;s6s17;s7s28;s8;s9;s19s33;s22s23s28;s24s25s34;s3s4;s5s17;s2s4s20;d5s12;s5;s7s29;s6s32;s10s31;s10s34;s30s33;s26;s8;s9;d3;d4;d6;d7;d8;d9;d10;s19s20;s18s21;s13;s14;s15;s16;s21s35;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s42;s42;s43;s44;s45;s46;s47;s48;s48;s60;s61;s62;s63;s41;s47;s48;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7948,14.7828,0;-3.5446,11.4989,0;-4.6798,10.5093,0;-1.3406,6.1369,0;.5328,9.6813,0;-1.1533,11.3811,0;-.3566,13.3859,0;-.1121,14.3608,0;.2075,3.9942,0;-5.3747,2.7886,0;1.0743,3.4926,0;-4.4596,2.3818,0;-1.319,13.1143,0;-5.2682,3.7828,0;-.5345,3.324,0;.8674,2.5126,0;-3.788,3.1249,0;-7.2513,12.3498,0;-7.0294,13.7465,0;1.3192,11.7745,0;2.4178,10.884,0;-5.3747,4.7771,0;-3.9121,7.9774,0;-5.8546,12.1279,0;-4.4995,8.7867,0;-3.3247,7.1681,0;-2.7353,12.0863,0;-5.2672,11.3186,0;-2.1499,5.5495,0;.4287,10.6758,0;-1.5625,4.7402,0;-6.442,12.9372,0;1.4233,10.7799,0;1.7348,0,0;-2.0393,13.8079,0;.8674,1.5126,0;-.83,15.0641,0;-2.5152,15.4764,0;-5.087,9.596,0;-4.4579,11.906,0;-2.1479,11.277,0;-.5659,10.5718,0;-2.7373,6.3588,0;-5.4813,5.7714,0;-1.4447,7.1315,0;-.2765,9.0939,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.4405,10.5043,0;-3.6852,10.6134,0;-.4273,5.7298,0;1.4461,9.2741,0;-.7461,12.2944,0;-.1318,2.4083,0;-4.2905,3.9948,0;1.2364,5.4098,0;-5.916,1.1244,0;2.739,2.9527,0;-3.0448,1.3517,0;-2.3718,4.1528,0;-.4327,-.2506,0;-.4337,1.2538,0;-.306,12.8885,0;.1421,13.3499,0;.344,14.1559,0;.1697,14.7739,0;-.1643,4.3285,0;-5.8637,2.8931,0;1.2778,3.9493,0;-4.7097,1.9488,0;-1.1009,12.6644,0;-5.7682,3.7828,0;-.9682,3.0751,0;1.3647,2.4607,0;-3.4539,2.7529,0;-6.9576,11.9452,0;-7.545,12.7544,0;-7.656,12.0561,0;-7.4341,13.4528,0;-6.6248,14.0402,0;-7.3231,14.1511,0;.8219,11.7225,0;1.8165,11.8265,0;1.2672,12.2718,0;2.3658,11.3813,0;2.4699,10.3867,0;2.9151,10.936,0;-4.8776,4.8304,0;-5.8719,4.7239,0;-4.3168,7.6837,0;-3.5075,8.2711,0;-6.2593,11.8342,0;-5.45,12.4216,0;-4.0949,9.0804,0;-4.9042,8.493,0;-2.9201,7.4618,0;-3.7294,6.8744,0;-3.029,12.4909,0;-5.6718,11.0249,0;-2.5545,5.2558,0;.3767,11.1731,0;-1.1578,5.034,0;-6.0374,13.2309,0;1.4753,10.2826,0;2.1675,-.2506,0;-2.5199,13.6701,0;-2.3949,15.9617,0;-2.9956,15.3379,0;-5.5842,9.544,0;-4.5099,12.4033,0;-2.3514,10.8203,0;-.7695,10.1151,0;-2.3327,6.6525,0;-4.9841,5.8247,0;-5.9784,5.7182,0;1.7337,5.3575,0;-6.4051,1.0206,0;3.1103,3.2875,0;-3.0976,.8545,0;-.7084,15.5491,0;-3.142,6.0651,0;-5.5345,6.2686,0;

Duplicates ChEBI178053_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p7.sdf

Formula	C₃₇H₆₂N₁₁O₁₆
MW	916.96
InChIKey	RRTIONDZEJYWBN-FVDAIGQTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	128
Number_Heavy_Atoms	64
Number_Rings	4
Number_Bonds	131
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	14
ONatoms	27
HB_Donor	15
HB_Acceptor	13
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-8.19
logP	-6.0205
PSA	443.55
MR	229.131
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.02152
PM7_Total_Energy_ev	-12150.34322
PM7_Electronic_Energy_ev	-180707.79031
PM7_Dipole_Debye	14.68229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	-2.864
PM7_COSMO_Area_square_ang	655.04
PM7_COSMO_Volue_cubic_ang	1037.97
PM7_Electron_Affinity_ev	2.864
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-6.8365
PM7_Electronigativity_ev	6.8365
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	5.88265981749528
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-amino-1,4,5,6-tetrahydropyrimidin-3-ium-6-yl]-2-[[(1~{S})-1-[3-[[(1~{S},2~{S})-2-[(2~{S},3~{R},4~{S},5~{R})-5-(azaniumylmethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-1-carboxylato-2-[(2~{S},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]ethyl]ammonio]propylcarbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoylamino]-3-methyl-butanoate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)C(C(C(=O)[O-])[NH2+]CCCNC(=O)C(CC(C)C)NC(=O)C(C3CC[NH+]=C(N3)N)NC(=O)NC(C(=O)[O-])C(C)C)OC4C(C(C(O4)C[NH3+])O)O)O)O
Canonical_SMILES	[NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]([C@@H](C(=O)O)[NH2+]CCCNC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CC[NH]=C(N1)N)NC(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
InChI	1/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/p+1/fC37H62N11O16/h38,40-47H,39H2/q+1
InChI_3D	1S/C37H62N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,42,44,50-53H,5-6,8-10,12-13,38-39H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H,45,49,61)(H2,46,47,60)/p+2/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1
AuxInfo	1/1/N:22,23,24,25,27,11,1,30,29,12,2,28,26,36,37,17,32,18,3,34,31,33,14,13,15,16,35,19,7,6,20,9,8,21,5,10,4,48,42,47,43,41,44,39,38,46,45,40,51,61,60,62,63,54,53,50,56,49,55,57,52,59,58,64/E:(1,2)(3,4)(56,57)(58,59)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNN+N+O-O-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;s11;;;s13;s14;s11;s14;s13;s15;s16;;;;;s18;;;s27;s27;s6s17;s7s28;s8;s9;s19s33;s22s23s28;s24s25s34;s3s4;s5s17;s2s4s20;d5s12;s5;s7s29;s6s32;s10s31;s10s34;s30s33;s26;s8;s9;d3;d4;d6;d7;d8;d9;d10;s19s20;s18s21;s13;s14;s15;s16;s21s35;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s42;s42;s43;s44;s45;s46;s47;s48;s48;s60;s61;s62;s63;s41;s47;s48;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7948,14.7828,0;-3.5446,11.4989,0;-4.6798,10.5093,0;-1.3406,6.1369,0;.5328,9.6813,0;-1.1533,11.3811,0;-.3566,13.3859,0;-.1121,14.3608,0;.2075,3.9942,0;-5.3747,2.7886,0;1.0743,3.4926,0;-4.4596,2.3818,0;-1.319,13.1143,0;-5.2682,3.7828,0;-.5345,3.324,0;.8674,2.5126,0;-3.788,3.1249,0;-7.2513,12.3498,0;-7.0294,13.7465,0;1.3192,11.7745,0;2.4178,10.884,0;-5.3747,4.7771,0;-3.9121,7.9774,0;-5.8546,12.1279,0;-4.4995,8.7867,0;-3.3247,7.1681,0;-2.7353,12.0863,0;-5.2672,11.3186,0;-2.1499,5.5495,0;.4287,10.6758,0;-1.5625,4.7402,0;-6.442,12.9372,0;1.4233,10.7799,0;1.7348,0,0;-2.0393,13.8079,0;.8674,1.5126,0;-.83,15.0641,0;-2.5152,15.4764,0;-5.087,9.596,0;-4.4579,11.906,0;-2.1479,11.277,0;-.5659,10.5718,0;-2.7373,6.3588,0;-5.4813,5.7714,0;-1.4447,7.1315,0;-.2765,9.0939,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.4405,10.5043,0;-3.6852,10.6134,0;-.4273,5.7298,0;1.4461,9.2741,0;-.7461,12.2944,0;-.1318,2.4083,0;-4.2905,3.9948,0;1.2364,5.4098,0;-5.916,1.1244,0;2.739,2.9527,0;-3.0448,1.3517,0;-2.3718,4.1528,0;-.4327,-.2506,0;-.4337,1.2538,0;-.306,12.8885,0;.1421,13.3499,0;.344,14.1559,0;.1697,14.7739,0;-.1643,4.3285,0;-5.8637,2.8931,0;1.2778,3.9493,0;-4.7097,1.9488,0;-1.1009,12.6644,0;-5.7682,3.7828,0;-.9682,3.0751,0;1.3647,2.4607,0;-3.4539,2.7529,0;-6.9576,11.9452,0;-7.545,12.7544,0;-7.656,12.0561,0;-7.4341,13.4528,0;-6.6248,14.0402,0;-7.3231,14.1511,0;.8219,11.7225,0;1.8165,11.8265,0;1.2672,12.2718,0;2.3658,11.3813,0;2.4699,10.3867,0;2.9151,10.936,0;-4.8776,4.8304,0;-5.8719,4.7239,0;-4.3168,7.6837,0;-3.5075,8.2711,0;-6.2593,11.8342,0;-5.45,12.4216,0;-4.0949,9.0804,0;-4.9042,8.493,0;-2.9201,7.4618,0;-3.7294,6.8744,0;-3.029,12.4909,0;-5.6718,11.0249,0;-2.5545,5.2558,0;.3767,11.1731,0;-1.1578,5.034,0;-6.0374,13.2309,0;1.4753,10.2826,0;2.1675,-.2506,0;-2.5199,13.6701,0;-2.3949,15.9617,0;-2.9956,15.3379,0;-5.5842,9.544,0;-4.5099,12.4033,0;-2.3514,10.8203,0;-.7695,10.1151,0;-2.3327,6.6525,0;-4.9841,5.8247,0;-5.9784,5.7182,0;1.7337,5.3575,0;-6.4051,1.0206,0;3.1103,3.2875,0;-3.0976,.8545,0;-.7084,15.5491,0;-3.142,6.0651,0;-5.5345,6.2686,0;
Duplicates	ChEBI178053_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p7.sdf