CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195135 (2537812)

Formula C₄₄H₅₇N₇O₇S₂

MW 860.1

InChIKey VTOMRKFDZIYXDM-PQQHDCCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 23

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.44

logP 6.6797

PSA 231.8

MR 241.274

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.14494

PM7_Total_Energy_ev -9898.48913

PM7_Electronic_Energy_ev -139591.60128

PM7_Dipole_Debye 6.22719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 673.17

PM7_COSMO_Volue_cubic_ang 1062.83

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.6617655174652644

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[6-[[2-[2-(2-morpholinothiazol-4-yl)phenoxy]acetyl]amino]hexanoylamino]butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2csc(n2)N3CCOCC3)OCC(=O)NCCCCCC(=O)NC(C(=O)N4CC(CC4C(=O)NC(c5ccc(cc5)c6c(ncs6)C)C)O)C(C)(C)C

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)COc1ccccc1c1csc(n1)N1CCOCC1

InChI 1/C44H57N7O7S2/c1-28(30-14-16-31(17-15-30)39-29(2)46-27-60-39)47-41(55)35-23-32(52)24-51(35)42(56)40(44(3,4)5)49-37(53)13-7-6-10-18-45-38(54)25-58-36-12-9-8-11-33(36)34-26-59-43(48-34)50-19-21-57-22-20-50/h8-9,11-12,14-17,26-28,32,35,40,52H,6-7,10,13,18-25H2,1-5H3,(H,45,54)(H,47,55)(H,49,53)/f/h45,47,49H

InChI_3D 1S/C44H57N7O7S2/c1-28(30-14-16-31(17-15-30)39-29(2)46-27-60-39)47-41(55)35-23-32(52)24-51(35)42(56)40(44(3,4)5)49-37(53)13-7-6-10-18-45-38(54)25-58-36-12-9-8-11-33(36)34-26-59-43(48-34)50-19-21-57-22-20-50/h8-9,11-12,14-17,26-28,32,35,40,52H,6-7,10,13,18-25H2,1-5H3,(H,45,54)(H,47,55)(H,49,53)/t28-,32+,35-,40+/m0/s1

AuxInfo 1/1/N:32,31,33,34,35,39,38,1,2,40,3,8,36,6,7,4,5,41,24,25,27,28,23,26,37,9,10,42,17,13,11,30,12,15,29,14,21,22,16,43,19,20,18,44,50,45,49,46,51,47,48,57,54,55,52,53,56,58,59,60/E:(3,4,5)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;d3;s6d7;d8s12;d9s12;s11;d16;;;;;;;;;;s24;s25;s19s23;s23s26;s17;;;;;s21;s22;s36;s38;s39;s40;s13s32;s20;s33s34s35s43;d10s17;s15d18;s18s24s25;s20s26s29;s19s42;s22s41;s21s43;d19;d20;d21;d22;s27s28;s30;s14s37;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s49;s50;s51;s57;/rC:3.5441,-4.5498,0;3.1427,-5.4658,0;2.9563,-3.7408,0;-4.5826,-9.8352,0;-6.0858,-8.9689,0;-5.0845,-10.7061,0;-6.5877,-9.8399,0;2.1433,-5.5738,0;.3691,-3.0385,0;-3.3842,-7.0194,0;-5.0858,-8.971,0;1.9569,-3.8488,0;-6.0896,-10.7129,0;1.5453,-4.7659,0;1.3691,-3.0398,0;-4.5865,-8.1046,0;-4.9968,-7.1926,0;.8675,-1.4975,0;-6.0961,-13.7285,0;-2.8196,-14.3165,0;-2.091,-12.9986,0;-.2569,-6.7028,0;-5.1685,-15.4105,0;;1.735,0,0;-3.6258,-15.9113,0;0,1.0052,0;1.735,1.0052,0;-4.5798,-14.6022,0;-4.5787,-16.2199,0;-5.9755,-6.9872,0;-7.4626,-13.0956,0;-.0754,-15.5287,0;-1.3942,-16.0394,0;-.5861,-14.2099,0;-1.687,-12.0838,0;.1471,-5.7881,0;-1.2829,-11.1691,0;-.8789,-10.2543,0;-.4748,-9.3396,0;-.0708,-8.4248,0;-6.9633,-12.2292,0;-1.9049,-14.7206,0;-.9901,-15.1246,0;-4.2534,-6.5216,0;1.6773,-2.087,0;.8675,-.4975,0;-3.6269,-14.9067,0;-6.0969,-12.7285,0;.3332,-7.5101,0;-1.5008,-13.8058,0;-6.9617,-14.2292,0;-2.9271,-13.3223,0;-3.0852,-13.106,0;-1.2512,-6.8103,0;.8675,1.5129,0;-3.8672,-17.8187,0;.5511,-4.8733,0;.0555,-2.0887,0;-3.5915,-8.0022,0;4.0412,-4.4961,0;3.4384,-5.869,0;3.1589,-3.2837,0;-4.0826,-9.8341,0;-6.3356,-8.5358,0;-4.8328,-11.1382,0;-7.0877,-9.8388,0;1.9427,-6.0318,0;.0759,-3.4435,0;-2.928,-6.8149,0;-5.5399,-15.7452,0;-5.54,-15.0758,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-3.1286,-15.8589,0;-3.522,-16.4004,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.3777,-14.1449,0;-5.0116,-16.4701,0;-5.8728,-6.4978,0;-6.0782,-7.4765,0;-6.4648,-6.8844,0;-7.0294,-13.3453,0;-7.8958,-12.846,0;-7.7123,-13.5288,0;.1266,-15.0713,0;-.2774,-15.986,0;.382,-15.7307,0;-.9368,-16.2414,0;-1.8515,-15.8373,0;-1.5962,-16.4967,0;-1.0435,-14.0079,0;-.1287,-14.4119,0;-.3841,-13.7525,0;-2.1443,-11.8818,0;-1.2296,-12.2858,0;-.3103,-5.5861,0;.6045,-5.9901,0;-1.7403,-10.9671,0;-.8256,-11.3711,0;-1.3363,-10.0523,0;-.4215,-10.4563,0;-.9322,-9.1376,0;-.0175,-9.5416,0;-.5282,-8.2228,0;.3866,-8.6269,0;-7.3966,-11.9795,0;-2.1069,-15.1779,0;-5.6641,-12.4781,0;.8303,-7.4564,0;-1.0037,-13.7521,0;-4.1612,-18.2232,0;

Duplicates CHEMBL5195135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195135.sdf

Formula	C₄₄H₅₇N₇O₇S₂
MW	860.1
InChIKey	VTOMRKFDZIYXDM-PQQHDCCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	23
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.44
logP	6.6797
PSA	231.8
MR	241.274
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.14494
PM7_Total_Energy_ev	-9898.48913
PM7_Electronic_Energy_ev	-139591.60128
PM7_Dipole_Debye	6.22719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	673.17
PM7_COSMO_Volue_cubic_ang	1062.83
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.6617655174652644
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[6-[[2-[2-(2-morpholinothiazol-4-yl)phenoxy]acetyl]amino]hexanoylamino]butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2csc(n2)N3CCOCC3)OCC(=O)NCCCCCC(=O)NC(C(=O)N4CC(CC4C(=O)NC(c5ccc(cc5)c6c(ncs6)C)C)O)C(C)(C)C
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)COc1ccccc1c1csc(n1)N1CCOCC1
InChI	1/C44H57N7O7S2/c1-28(30-14-16-31(17-15-30)39-29(2)46-27-60-39)47-41(55)35-23-32(52)24-51(35)42(56)40(44(3,4)5)49-37(53)13-7-6-10-18-45-38(54)25-58-36-12-9-8-11-33(36)34-26-59-43(48-34)50-19-21-57-22-20-50/h8-9,11-12,14-17,26-28,32,35,40,52H,6-7,10,13,18-25H2,1-5H3,(H,45,54)(H,47,55)(H,49,53)/f/h45,47,49H
InChI_3D	1S/C44H57N7O7S2/c1-28(30-14-16-31(17-15-30)39-29(2)46-27-60-39)47-41(55)35-23-32(52)24-51(35)42(56)40(44(3,4)5)49-37(53)13-7-6-10-18-45-38(54)25-58-36-12-9-8-11-33(36)34-26-59-43(48-34)50-19-21-57-22-20-50/h8-9,11-12,14-17,26-28,32,35,40,52H,6-7,10,13,18-25H2,1-5H3,(H,45,54)(H,47,55)(H,49,53)/t28-,32+,35-,40+/m0/s1
AuxInfo	1/1/N:32,31,33,34,35,39,38,1,2,40,3,8,36,6,7,4,5,41,24,25,27,28,23,26,37,9,10,42,17,13,11,30,12,15,29,14,21,22,16,43,19,20,18,44,50,45,49,46,51,47,48,57,54,55,52,53,56,58,59,60/E:(3,4,5)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;d3;s6d7;d8s12;d9s12;s11;d16;;;;;;;;;;s24;s25;s19s23;s23s26;s17;;;;;s21;s22;s36;s38;s39;s40;s13s32;s20;s33s34s35s43;d10s17;s15d18;s18s24s25;s20s26s29;s19s42;s22s41;s21s43;d19;d20;d21;d22;s27s28;s30;s14s37;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s49;s50;s51;s57;/rC:3.5441,-4.5498,0;3.1427,-5.4658,0;2.9563,-3.7408,0;-4.5826,-9.8352,0;-6.0858,-8.9689,0;-5.0845,-10.7061,0;-6.5877,-9.8399,0;2.1433,-5.5738,0;.3691,-3.0385,0;-3.3842,-7.0194,0;-5.0858,-8.971,0;1.9569,-3.8488,0;-6.0896,-10.7129,0;1.5453,-4.7659,0;1.3691,-3.0398,0;-4.5865,-8.1046,0;-4.9968,-7.1926,0;.8675,-1.4975,0;-6.0961,-13.7285,0;-2.8196,-14.3165,0;-2.091,-12.9986,0;-.2569,-6.7028,0;-5.1685,-15.4105,0;;1.735,0,0;-3.6258,-15.9113,0;0,1.0052,0;1.735,1.0052,0;-4.5798,-14.6022,0;-4.5787,-16.2199,0;-5.9755,-6.9872,0;-7.4626,-13.0956,0;-.0754,-15.5287,0;-1.3942,-16.0394,0;-.5861,-14.2099,0;-1.687,-12.0838,0;.1471,-5.7881,0;-1.2829,-11.1691,0;-.8789,-10.2543,0;-.4748,-9.3396,0;-.0708,-8.4248,0;-6.9633,-12.2292,0;-1.9049,-14.7206,0;-.9901,-15.1246,0;-4.2534,-6.5216,0;1.6773,-2.087,0;.8675,-.4975,0;-3.6269,-14.9067,0;-6.0969,-12.7285,0;.3332,-7.5101,0;-1.5008,-13.8058,0;-6.9617,-14.2292,0;-2.9271,-13.3223,0;-3.0852,-13.106,0;-1.2512,-6.8103,0;.8675,1.5129,0;-3.8672,-17.8187,0;.5511,-4.8733,0;.0555,-2.0887,0;-3.5915,-8.0022,0;4.0412,-4.4961,0;3.4384,-5.869,0;3.1589,-3.2837,0;-4.0826,-9.8341,0;-6.3356,-8.5358,0;-4.8328,-11.1382,0;-7.0877,-9.8388,0;1.9427,-6.0318,0;.0759,-3.4435,0;-2.928,-6.8149,0;-5.5399,-15.7452,0;-5.54,-15.0758,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-3.1286,-15.8589,0;-3.522,-16.4004,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.3777,-14.1449,0;-5.0116,-16.4701,0;-5.8728,-6.4978,0;-6.0782,-7.4765,0;-6.4648,-6.8844,0;-7.0294,-13.3453,0;-7.8958,-12.846,0;-7.7123,-13.5288,0;.1266,-15.0713,0;-.2774,-15.986,0;.382,-15.7307,0;-.9368,-16.2414,0;-1.8515,-15.8373,0;-1.5962,-16.4967,0;-1.0435,-14.0079,0;-.1287,-14.4119,0;-.3841,-13.7525,0;-2.1443,-11.8818,0;-1.2296,-12.2858,0;-.3103,-5.5861,0;.6045,-5.9901,0;-1.7403,-10.9671,0;-.8256,-11.3711,0;-1.3363,-10.0523,0;-.4215,-10.4563,0;-.9322,-9.1376,0;-.0175,-9.5416,0;-.5282,-8.2228,0;.3866,-8.6269,0;-7.3966,-11.9795,0;-2.1069,-15.1779,0;-5.6641,-12.4781,0;.8303,-7.4564,0;-1.0037,-13.7521,0;-4.1612,-18.2232,0;
Duplicates	CHEMBL5195135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195135.sdf