CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107310_p7 (7791)

Formula C₃₈H₅₀N₈O₁₀S₂

MW 842.98

InChIKey XHDOJHIGYFGOND-GBHYFIPRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.14

logP 2.1262

PSA 333.02

MR 224.013

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.73238

PM7_Total_Energy_ev -10139.26481

PM7_Electronic_Energy_ev -144756.62392

PM7_Dipole_Debye 9.14543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 569.12

PM7_COSMO_Volue_cubic_ang 992.73

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.9577552812420462

OPENEYE_Name 2-[[(2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetate

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCC(=O)[O-])C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC(=O)[O-])NC(=O)Cc4ccccc4)(C)C

Canonical_SMILES O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC(=O)O)NC(=O)Cc1ccccc1)C(=O)NCC(=O)O)Cc1ccccc1

InChI 1/C38H50N8O10S2/c1-37(2)29(45-35(57-37)27(31(53)41-19-25(49)50)43-23(47)17-21-11-7-5-8-12-21)33(55)39-15-16-40-34(56)30-38(3,4)58-36(46-30)28(32(54)42-20-26(51)52)44-24(48)18-22-13-9-6-10-14-22/h5-14,27-30,35-36,45-46H,15-20H2,1-4H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/f/h39-46H

InChI_3D 1S/C38H50N8O10S2/c1-37(2)29(45-35(57-37)27(31(53)41-19-25(49)50)43-23(47)17-21-11-7-5-8-12-21)33(55)39-15-16-40-34(56)30-38(3,4)58-36(46-30)28(32(54)42-20-26(51)52)44-24(48)18-22-13-9-6-10-14-22/h5-14,27-30,35-36,45-46H,15-20H2,1-4H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/p+2/t27-,28-,29+,30+,35-,36-/m1/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,35,36,31,32,33,34,11,12,15,16,19,20,37,38,21,22,17,18,13,14,23,24,25,26,41,42,43,44,45,46,39,40,49,50,53,55,54,56,51,52,47,48,57,58/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;s14;;;s21;s22;s25;s25;s26;s26;s11s15;s12s16;s19;s20;;s35;s17s23;s18s24;s21s23;s22s24;s13s35;s14s36;s17s33;s18s34;s15s37;s16s38;d13;d14;d15;d16;d17;d18;d19;d20;s19;s20;s23s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s39;s40;/rC:3.8244,7.0206,0;4.0889,-12.2284,0;4.3261,6.1555,0;2.8244,7.0245,0;4.4014,-11.2785,0;3.1112,-12.4384,0;3.8226,5.2854,0;2.3209,6.1544,0;3.7294,-10.5309,0;2.4391,-11.6909,0;2.8175,5.2805,0;2.7448,-10.7334,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;1.4077,-9.2461,0;2.6795,1.3165,0;1.7925,-6.883,0;5.2771,.8139,0;4.2307,-5.8556,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;2.3166,4.415,0;2.0763,-9.9897,0;4.4115,1.3148,0;3.487,-6.5242,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0489,-7.5516,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;2.7434,-7.1928,0;2.3148,2.6829,0;1.7174,-8.2952,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;.4294,-9.4532,0;2.6785,.3165,0;1.5854,-5.9047,0;5.2761,-.1861,0;4.0235,-4.8773,0;6.1436,1.3131,0;5.1815,-6.1654,0;.5007,1.5426,0;-.2928,-7.5534,0;4.0749,7.4533,0;4.4232,-12.6002,0;4.8261,6.1557,0;2.5755,7.4581,0;4.8907,-11.1756,0;2.957,-12.9141,0;4.0734,4.8529,0;1.8209,6.1564,0;3.8857,-10.056,0;1.9503,-11.7959,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;2.7494,4.1646,0;1.8838,4.6654,0;2.4481,-9.6554,0;1.7044,-10.324,0;4.1611,.882,0;4.662,1.7476,0;3.1527,-6.1524,0;3.8213,-6.896,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;.6771,-7.8859,0;1.4903,-.1047,0;.3359,-5.7375,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;2.8469,-7.6819,0;2.8148,2.6824,0;2.2066,-8.1916,0;.9488,-.4972,0;-.275,-5.4651,0;

Duplicates CHEMBL107310_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107310_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107310_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107310_p7.sdf

Formula	C₃₈H₅₀N₈O₁₀S₂
MW	842.98
InChIKey	XHDOJHIGYFGOND-GBHYFIPRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.14
logP	2.1262
PSA	333.02
MR	224.013
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.73238
PM7_Total_Energy_ev	-10139.26481
PM7_Electronic_Energy_ev	-144756.62392
PM7_Dipole_Debye	9.14543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	569.12
PM7_COSMO_Volue_cubic_ang	992.73
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.9577552812420462
OPENEYE_Name	2-[[(2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCC(=O)[O-])C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC(=O)[O-])NC(=O)Cc4ccccc4)(C)C
Canonical_SMILES	O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC(=O)O)NC(=O)Cc1ccccc1)C(=O)NCC(=O)O)Cc1ccccc1
InChI	1/C38H50N8O10S2/c1-37(2)29(45-35(57-37)27(31(53)41-19-25(49)50)43-23(47)17-21-11-7-5-8-12-21)33(55)39-15-16-40-34(56)30-38(3,4)58-36(46-30)28(32(54)42-20-26(51)52)44-24(48)18-22-13-9-6-10-14-22/h5-14,27-30,35-36,45-46H,15-20H2,1-4H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/f/h39-46H
InChI_3D	1S/C38H50N8O10S2/c1-37(2)29(45-35(57-37)27(31(53)41-19-25(49)50)43-23(47)17-21-11-7-5-8-12-21)33(55)39-15-16-40-34(56)30-38(3,4)58-36(46-30)28(32(54)42-20-26(51)52)44-24(48)18-22-13-9-6-10-14-22/h5-14,27-30,35-36,45-46H,15-20H2,1-4H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/p+2/t27-,28-,29+,30+,35-,36-/m1/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,35,36,31,32,33,34,11,12,15,16,19,20,37,38,21,22,17,18,13,14,23,24,25,26,41,42,43,44,45,46,39,40,49,50,53,55,54,56,51,52,47,48,57,58/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;s14;;;s21;s22;s25;s25;s26;s26;s11s15;s12s16;s19;s20;;s35;s17s23;s18s24;s21s23;s22s24;s13s35;s14s36;s17s33;s18s34;s15s37;s16s38;d13;d14;d15;d16;d17;d18;d19;d20;s19;s20;s23s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s39;s40;/rC:3.8244,7.0206,0;4.0889,-12.2284,0;4.3261,6.1555,0;2.8244,7.0245,0;4.4014,-11.2785,0;3.1112,-12.4384,0;3.8226,5.2854,0;2.3209,6.1544,0;3.7294,-10.5309,0;2.4391,-11.6909,0;2.8175,5.2805,0;2.7448,-10.7334,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;1.4077,-9.2461,0;2.6795,1.3165,0;1.7925,-6.883,0;5.2771,.8139,0;4.2307,-5.8556,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;2.3166,4.415,0;2.0763,-9.9897,0;4.4115,1.3148,0;3.487,-6.5242,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0489,-7.5516,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;2.7434,-7.1928,0;2.3148,2.6829,0;1.7174,-8.2952,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;.4294,-9.4532,0;2.6785,.3165,0;1.5854,-5.9047,0;5.2761,-.1861,0;4.0235,-4.8773,0;6.1436,1.3131,0;5.1815,-6.1654,0;.5007,1.5426,0;-.2928,-7.5534,0;4.0749,7.4533,0;4.4232,-12.6002,0;4.8261,6.1557,0;2.5755,7.4581,0;4.8907,-11.1756,0;2.957,-12.9141,0;4.0734,4.8529,0;1.8209,6.1564,0;3.8857,-10.056,0;1.9503,-11.7959,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;2.7494,4.1646,0;1.8838,4.6654,0;2.4481,-9.6554,0;1.7044,-10.324,0;4.1611,.882,0;4.662,1.7476,0;3.1527,-6.1524,0;3.8213,-6.896,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;.6771,-7.8859,0;1.4903,-.1047,0;.3359,-5.7375,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;2.8469,-7.6819,0;2.8148,2.6824,0;2.2066,-8.1916,0;.9488,-.4972,0;-.275,-5.4651,0;
Duplicates	CHEMBL107310_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107310_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107310_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107310_p7.sdf