CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27877_s0_p7 (7888)

Formula C₃₇H₅₉N₇O₂₁

MW 937.91

InChIKey BLHSZJFFDPSTHR-XBLCBTSONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 127

Number_Heavy_Atoms 65

Number_Rings 2

Number_Bonds 128

Rotat_Bonds 39

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 28

HB_Donor 15

HB_Acceptor 17

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 28

Lipinski_Violations 3

XLogP3 0

XLogP -8.68

logP -5.5576

PSA 452.21

MR 213.185

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1046.15118

PM7_Total_Energy_ev -12853.22532

PM7_Electronic_Energy_ev -170642.55759

PM7_Dipole_Debye 41.15318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.16

PM7_LUMO_Energy_ev 3.03

PM7_COSMO_Area_square_ang 749.92

PM7_COSMO_Volue_cubic_ang 1072.79

PM7_Electron_Affinity_ev -3.03

PM7_Ionization_Energy_ev 4.16

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -0.565

PM7_Electronigativity_ev 0.565

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 0.044398470097357444

OPENEYE_Name (2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-2-azaniumyl-7-[[(1~{R})-1-carboxylatoethyl]amino]-7-oxo-heptanoate

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NC(C(=O)[O-])C)CCCC(C(=O)[O-])[NH3+])C)C)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C

InChI 1/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/fC37H59N7O21/h38-44H/q-2

InChI_3D 1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p+1/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36-,37-/m0/s1

AuxInfo 1/1/N:22,24,23,20,21,29,31,30,28,25,26,27,32,35,34,1,2,37,33,36,16,17,3,10,11,14,12,15,13,4,6,5,7,9,8,18,19,38,42,43,39,40,41,44,62,63,45,46,47,60,59,48,50,49,51,56,53,58,52,57,61,65,55,54,64/E:(55,56)(57,58)(59,60)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOOOOOO-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s12;s13;s14;s15;s11;s10;s1;s2;;;;s3;s16;s17;s25;;s29;s29;s4s22;s5s30;s6s23;s7s24;s8s28;s9s31;s37;s1s10;s2s11;s3s33;s6s32;s5s35;s4s36;d1;d2;d3;d4;d5;d6;d7;d8;d9;s16s19;s17s18;s7;s8;s9;s12;s14;s18;s26;s27;s15s19;s13s34;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s40;s41;s42;s43;s44;s59;s60;s61;s62;s63;s38;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-7.9829,8.5329,0;-4.8577,5.8072,0;-8.7587,10.7979,0;-4.082,3.5422,0;-10.0032,12.8432,0;-4.8217,8.4527,0;-11.3999,6.4362,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.4917,.2073,0;-4.1215,-.3877,0;-.8675,1.5027,0;-2.5324,-1.5588,0;-7.2169,2.492,0;-5.5381,3.9265,0;-2.8014,4.1424,0;-8.1225,12.1629,0;-7.0426,8.1927,0;1.4725,3.1448,0;-1.3602,-1.1277,0;-6.1022,7.8525,0;-9.7792,7.9768,0;-9.4391,8.9172,0;-10.1194,7.0364,0;-5.1979,4.8669,0;-9.0989,9.8575,0;-3.1416,3.2021,0;-9.0628,12.503,0;-5.1619,7.5124,0;-10.4596,6.0961,0;-10.7998,5.1557,0;-1.2077,-.4429,0;-5.5898,1.8981,0;-8.1585,9.5174,0;-4.2575,4.5267,0;-9.403,11.5627,0;-5.502,6.572,0;-2.8364,.1464,0;-6.9177,.786,0;-8.7477,7.8886,0;-3.8733,5.9828,0;-7.7743,10.9735,0;-4.8467,2.8979,0;-10.768,12.1989,0;-3.8372,8.6283,0;-11.5755,7.4207,0;0,2.0104,0;-3.1325,-.5671,0;-10.1788,13.8277,0;-5.466,9.2175,0;-12.1647,5.7919,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.8452,-.69,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;-3.4818,2.2617,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;1.0376,.0273,0;-2.8379,1.6515,0;1.3597,1.4149,0;-2.0594,.4586,0;-4.1229,-.8877,0;-1.0404,1.9719,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.6002,2.171,0;-6.8335,2.8131,0;-7.5379,2.8754,0;-5.0679,3.7564,0;-6.0083,4.0966,0;-5.7082,3.4563,0;-2.3312,3.9723,0;-3.2716,4.3125,0;-2.6313,4.6126,0;-8.2926,11.6927,0;-7.9524,12.633,0;-7.6523,11.9928,0;-7.2127,7.7225,0;-6.8725,8.6629,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-5.9321,8.3227,0;-6.2723,7.3824,0;-9.3091,7.8067,0;-10.2494,8.1469,0;-9.9093,9.0872,0;-8.9689,8.7471,0;-9.6492,6.8663,0;-10.5896,7.2065,0;-5.6681,5.037,0;-9.5691,10.0276,0;-2.6714,3.032,0;-8.8928,12.9732,0;-4.6917,7.3423,0;-9.9894,5.926,0;-10.3296,4.9856,0;-11.2699,5.3258,0;-.8856,-.8253,0;-5.4184,2.3678,0;-7.7761,9.8395,0;-3.8752,4.8488,0;-9.8953,11.4749,0;-5.9943,6.4842,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;-10.9698,4.6855,0;

Duplicates ChEBI27877_s0_p7;ChEBI90762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p7.sdf

Formula	C₃₇H₅₉N₇O₂₁
MW	937.91
InChIKey	BLHSZJFFDPSTHR-XBLCBTSONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	127
Number_Heavy_Atoms	65
Number_Rings	2
Number_Bonds	128
Rotat_Bonds	39
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	28
HB_Donor	15
HB_Acceptor	17
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	28
Lipinski_Violations	3
XLogP3	0
XLogP	-8.68
logP	-5.5576
PSA	452.21
MR	213.185
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1046.15118
PM7_Total_Energy_ev	-12853.22532
PM7_Electronic_Energy_ev	-170642.55759
PM7_Dipole_Debye	41.15318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.16
PM7_LUMO_Energy_ev	3.03
PM7_COSMO_Area_square_ang	749.92
PM7_COSMO_Volue_cubic_ang	1072.79
PM7_Electron_Affinity_ev	-3.03
PM7_Ionization_Energy_ev	4.16
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-0.565
PM7_Electronigativity_ev	0.565
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	0.044398470097357444
OPENEYE_Name	(2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-2-azaniumyl-7-[[(1~{R})-1-carboxylatoethyl]amino]-7-oxo-heptanoate
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NC(C(=O)[O-])C)CCCC(C(=O)[O-])[NH3+])C)C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C
InChI	1/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/fC37H59N7O21/h38-44H/q-2
InChI_3D	1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p+1/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36-,37-/m0/s1
AuxInfo	1/1/N:22,24,23,20,21,29,31,30,28,25,26,27,32,35,34,1,2,37,33,36,16,17,3,10,11,14,12,15,13,4,6,5,7,9,8,18,19,38,42,43,39,40,41,44,62,63,45,46,47,60,59,48,50,49,51,56,53,58,52,57,61,65,55,54,64/E:(55,56)(57,58)(59,60)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOOOOOO-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s12;s13;s14;s15;s11;s10;s1;s2;;;;s3;s16;s17;s25;;s29;s29;s4s22;s5s30;s6s23;s7s24;s8s28;s9s31;s37;s1s10;s2s11;s3s33;s6s32;s5s35;s4s36;d1;d2;d3;d4;d5;d6;d7;d8;d9;s16s19;s17s18;s7;s8;s9;s12;s14;s18;s26;s27;s15s19;s13s34;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s40;s41;s42;s43;s44;s59;s60;s61;s62;s63;s38;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-7.9829,8.5329,0;-4.8577,5.8072,0;-8.7587,10.7979,0;-4.082,3.5422,0;-10.0032,12.8432,0;-4.8217,8.4527,0;-11.3999,6.4362,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.4917,.2073,0;-4.1215,-.3877,0;-.8675,1.5027,0;-2.5324,-1.5588,0;-7.2169,2.492,0;-5.5381,3.9265,0;-2.8014,4.1424,0;-8.1225,12.1629,0;-7.0426,8.1927,0;1.4725,3.1448,0;-1.3602,-1.1277,0;-6.1022,7.8525,0;-9.7792,7.9768,0;-9.4391,8.9172,0;-10.1194,7.0364,0;-5.1979,4.8669,0;-9.0989,9.8575,0;-3.1416,3.2021,0;-9.0628,12.503,0;-5.1619,7.5124,0;-10.4596,6.0961,0;-10.7998,5.1557,0;-1.2077,-.4429,0;-5.5898,1.8981,0;-8.1585,9.5174,0;-4.2575,4.5267,0;-9.403,11.5627,0;-5.502,6.572,0;-2.8364,.1464,0;-6.9177,.786,0;-8.7477,7.8886,0;-3.8733,5.9828,0;-7.7743,10.9735,0;-4.8467,2.8979,0;-10.768,12.1989,0;-3.8372,8.6283,0;-11.5755,7.4207,0;0,2.0104,0;-3.1325,-.5671,0;-10.1788,13.8277,0;-5.466,9.2175,0;-12.1647,5.7919,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.8452,-.69,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;-3.4818,2.2617,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;1.0376,.0273,0;-2.8379,1.6515,0;1.3597,1.4149,0;-2.0594,.4586,0;-4.1229,-.8877,0;-1.0404,1.9719,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.6002,2.171,0;-6.8335,2.8131,0;-7.5379,2.8754,0;-5.0679,3.7564,0;-6.0083,4.0966,0;-5.7082,3.4563,0;-2.3312,3.9723,0;-3.2716,4.3125,0;-2.6313,4.6126,0;-8.2926,11.6927,0;-7.9524,12.633,0;-7.6523,11.9928,0;-7.2127,7.7225,0;-6.8725,8.6629,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-5.9321,8.3227,0;-6.2723,7.3824,0;-9.3091,7.8067,0;-10.2494,8.1469,0;-9.9093,9.0872,0;-8.9689,8.7471,0;-9.6492,6.8663,0;-10.5896,7.2065,0;-5.6681,5.037,0;-9.5691,10.0276,0;-2.6714,3.032,0;-8.8928,12.9732,0;-4.6917,7.3423,0;-9.9894,5.926,0;-10.3296,4.9856,0;-11.2699,5.3258,0;-.8856,-.8253,0;-5.4184,2.3678,0;-7.7761,9.8395,0;-3.8752,4.8488,0;-9.8953,11.4749,0;-5.9943,6.4842,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;-10.9698,4.6855,0;
Duplicates	ChEBI27877_s0_p7;ChEBI90762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p7.sdf