CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178053_p0 (94227)

Formula C₃₇H₆₁N₁₁O₁₆

MW 915.95

InChIKey RRTIONDZEJYWBN-IVBGBEIJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 64

Number_Rings 4

Number_Bonds 130

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 14

ONatoms 27

HB_Donor 15

HB_Acceptor 13

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -8.19

logP -4.6034

PSA 438.97

MR 227.873

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -678.30069

PM7_Total_Energy_ev -12142.32511

PM7_Electronic_Energy_ev -179994.93587

PM7_Dipole_Debye 6.10382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 635.12

PM7_COSMO_Volue_cubic_ang 1044.72

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.537166626243027

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]amino]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-])NCCCNC(=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)NCCCNC(=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)/f/h38,41-47H,39H2

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+1/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:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNN+O-O-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s42;s43;s44;s45;s46;s47;s48;s48;s48;s60;s61;s62;s63;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.4954,-3.9177,0;-3.6448,-1.526,0;-2.9117,-.2105,0;-2.2968,5.7519,0;-.3173,-3.5568,0;-2.3293,-2.2591,0;-4.831,-5.0355,0;-5.7342,-5.4765,0;.2075,3.9942,0;1.9151,7.153,0;1.0743,3.4926,0;2.0182,6.1568,0;-4.7645,-4.0377,0;.9368,7.3598,0;-.5345,3.324,0;.8674,2.5126,0;1.1036,5.7487,0;-6.0589,.0976,0;-6.5651,1.4181,0;-2.2024,-4.7595,0;-1.1037,-5.65,0;1.4791,9.0237,0;-2.3105,2.366,0;-4.7384,.6038,0;-2.2064,1.3715,0;-2.4146,3.3606,0;-4.0519,-2.4394,0;-3.825,.1966,0;-1.7093,4.9426,0;-1.3119,-3.6609,0;-1.1219,4.1333,0;-5.6517,1.011,0;-1.2078,-4.6554,0;1.7348,0,0;-5.5922,-3.4766,0;.8674,1.5126,0;-6.5708,-4.9198,0;-7.323,-3.3565,0;-2.1024,.3769,0;-4.2322,-.7167,0;-3.1386,-2.8465,0;-1.4159,-2.6663,0;-2.5186,4.3552,0;1.789,9.9745,0;-1.8896,6.6652,0;.0899,-2.6434,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6502,-1.4219,0;-2.8076,-1.2051,0;-3.2913,5.6478,0;.2701,-4.3661,0;-2.4333,-1.2646,0;-.1318,2.4083,0;.4323,6.496,0;-.5361,4.6629,0;3.6651,7.1519,0;2.739,2.9527,0;2.5591,4.4925,0;-.3126,4.7207,0;-.4327,-.2506,0;-.4337,1.2538,0;-4.3339,-4.9821,0;-4.6925,-5.516,0;-5.4393,-5.8804,0;-6.0799,-5.8377,0;.5015,4.3987,0;1.9672,7.6503,0;1.2778,3.9493,0;2.5074,6.2604,0;-4.2791,-4.158,0;.4806,7.5646,0;-.9682,3.0751,0;1.3647,2.4607,0;1.3537,5.3157,0;-6.5156,.3012,0;-5.6022,-.106,0;-6.2625,-.3591,0;-6.7687,.9614,0;-6.3615,1.8748,0;-7.0218,1.6217,0;-2.1503,-5.2568,0;-2.2544,-4.2622,0;-2.6996,-4.8115,0;-1.601,-5.702,0;-.6064,-5.598,0;-1.0517,-6.1473,0;1.9545,8.8687,0;1.0037,9.1786,0;-2.8078,2.314,0;-1.8132,2.4181,0;-4.9419,.1471,0;-4.5348,1.0605,0;-2.7037,1.3194,0;-1.7091,1.4235,0;-1.9173,3.4126,0;-2.9119,3.3086,0;-4.5086,-2.2358,0;-3.6214,.6533,0;-1.3047,5.2363,0;-1.8091,-3.7129,0;-1.5266,3.8396,0;-5.4481,1.4676,0;-.7105,-4.6034,0;2.1675,-.2506,0;-5.5569,-2.9779,0;-7.0201,-5.1392,0;-7.287,-2.8578,0;-7.773,-3.5745,0;-1.6457,.1733,0;-4.7295,-.7688,0;-3.0865,-3.3438,0;-1.0113,-2.3726,0;-2.9753,4.5587,0;2.2644,9.8195,0;1.9439,10.4498,0;1.3136,10.1294,0;-.4325,5.152,0;3.9154,7.5847,0;3.1103,3.2875,0;3.0482,4.3886,0;

Duplicates ChEBI178053_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p0.sdf

Formula	C₃₇H₆₁N₁₁O₁₆
MW	915.95
InChIKey	RRTIONDZEJYWBN-IVBGBEIJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	64
Number_Rings	4
Number_Bonds	130
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	14
ONatoms	27
HB_Donor	15
HB_Acceptor	13
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-8.19
logP	-4.6034
PSA	438.97
MR	227.873
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-678.30069
PM7_Total_Energy_ev	-12142.32511
PM7_Electronic_Energy_ev	-179994.93587
PM7_Dipole_Debye	6.10382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	635.12
PM7_COSMO_Volue_cubic_ang	1044.72
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.537166626243027
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]amino]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-])NCCCNC(=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)NCCCNC(=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)/f/h38,41-47H,39H2
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+1/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:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNN+O-O-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s42;s43;s44;s45;s46;s47;s48;s48;s48;s60;s61;s62;s63;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.4954,-3.9177,0;-3.6448,-1.526,0;-2.9117,-.2105,0;-2.2968,5.7519,0;-.3173,-3.5568,0;-2.3293,-2.2591,0;-4.831,-5.0355,0;-5.7342,-5.4765,0;.2075,3.9942,0;1.9151,7.153,0;1.0743,3.4926,0;2.0182,6.1568,0;-4.7645,-4.0377,0;.9368,7.3598,0;-.5345,3.324,0;.8674,2.5126,0;1.1036,5.7487,0;-6.0589,.0976,0;-6.5651,1.4181,0;-2.2024,-4.7595,0;-1.1037,-5.65,0;1.4791,9.0237,0;-2.3105,2.366,0;-4.7384,.6038,0;-2.2064,1.3715,0;-2.4146,3.3606,0;-4.0519,-2.4394,0;-3.825,.1966,0;-1.7093,4.9426,0;-1.3119,-3.6609,0;-1.1219,4.1333,0;-5.6517,1.011,0;-1.2078,-4.6554,0;1.7348,0,0;-5.5922,-3.4766,0;.8674,1.5126,0;-6.5708,-4.9198,0;-7.323,-3.3565,0;-2.1024,.3769,0;-4.2322,-.7167,0;-3.1386,-2.8465,0;-1.4159,-2.6663,0;-2.5186,4.3552,0;1.789,9.9745,0;-1.8896,6.6652,0;.0899,-2.6434,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6502,-1.4219,0;-2.8076,-1.2051,0;-3.2913,5.6478,0;.2701,-4.3661,0;-2.4333,-1.2646,0;-.1318,2.4083,0;.4323,6.496,0;-.5361,4.6629,0;3.6651,7.1519,0;2.739,2.9527,0;2.5591,4.4925,0;-.3126,4.7207,0;-.4327,-.2506,0;-.4337,1.2538,0;-4.3339,-4.9821,0;-4.6925,-5.516,0;-5.4393,-5.8804,0;-6.0799,-5.8377,0;.5015,4.3987,0;1.9672,7.6503,0;1.2778,3.9493,0;2.5074,6.2604,0;-4.2791,-4.158,0;.4806,7.5646,0;-.9682,3.0751,0;1.3647,2.4607,0;1.3537,5.3157,0;-6.5156,.3012,0;-5.6022,-.106,0;-6.2625,-.3591,0;-6.7687,.9614,0;-6.3615,1.8748,0;-7.0218,1.6217,0;-2.1503,-5.2568,0;-2.2544,-4.2622,0;-2.6996,-4.8115,0;-1.601,-5.702,0;-.6064,-5.598,0;-1.0517,-6.1473,0;1.9545,8.8687,0;1.0037,9.1786,0;-2.8078,2.314,0;-1.8132,2.4181,0;-4.9419,.1471,0;-4.5348,1.0605,0;-2.7037,1.3194,0;-1.7091,1.4235,0;-1.9173,3.4126,0;-2.9119,3.3086,0;-4.5086,-2.2358,0;-3.6214,.6533,0;-1.3047,5.2363,0;-1.8091,-3.7129,0;-1.5266,3.8396,0;-5.4481,1.4676,0;-.7105,-4.6034,0;2.1675,-.2506,0;-5.5569,-2.9779,0;-7.0201,-5.1392,0;-7.287,-2.8578,0;-7.773,-3.5745,0;-1.6457,.1733,0;-4.7295,-.7688,0;-3.0865,-3.3438,0;-1.0113,-2.3726,0;-2.9753,4.5587,0;2.2644,9.8195,0;1.9439,10.4498,0;1.3136,10.1294,0;-.4325,5.152,0;3.9154,7.5847,0;3.1103,3.2875,0;3.0482,4.3886,0;
Duplicates	ChEBI178053_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178053_p0.sdf