CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107744_p0 (8285)

Formula C₄₂H₄₉N₅O₆S

MW 751.94

InChIKey QPKRELCYQDFLQW-FERJRKOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.54

logP 5.0607

PSA 194.19

MR 213.15

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.31855

PM7_Total_Energy_ev -8700.63216

PM7_Electronic_Energy_ev -111108.20336

PM7_Dipole_Debye 3.9197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 656.35

PM7_COSMO_Volue_cubic_ang 947.9

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.723762936610608

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R},2~{R})-1-benzyl-2-hydroxy-4-[[(1~{R})-2-hydroxy-1-phenyl-ethyl]amino]-4-oxo-butyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)NC(c5ccccc5)CO)O

Canonical_SMILES OC[C@@H](c1ccccc1)NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O

InChI 1/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/f/h43-46H

InChI_3D 1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/t32-,33+,34-,37-,38+,41-/m1/s1

AuxInfo 1/1/N:32,33,2,1,3,4,7,8,5,6,9,10,11,12,15,16,13,14,17,18,19,20,35,34,37,36,38,22,21,23,24,41,39,42,26,27,40,29,28,25,30,31,45,46,44,47,43,52,53,49,50,51,48,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;s25;;s29;s31;s31;s21s26;s22;s23;s27;;s24s38;s28s30;s35;s37s41;s29s30;s25s41;s28s36;s27s39;s26s40;d25;d26;d27;d28;s38;s42;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;s53;/rC:3.8244,7.0206,0;.7821,-6.2128,0;7.0171,-.193,0;-5.5575,1.5588,0;4.3261,6.1555,0;2.8244,7.0245,0;1.5934,-5.6281,0;-.1323,-5.8079,0;6.152,-.6947,0;7.021,.807,0;-4.6431,1.1539,0;-6.3688,.9741,0;3.8226,5.2854,0;2.3209,6.1544,0;1.4892,-4.6283,0;-.2364,-4.8081,0;5.282,-.1912,0;6.151,1.3105,0;-4.5389,.1541,0;-6.2646,-.0257,0;2.8175,5.2805,0;.5738,-4.2132,0;5.2771,.8139,0;-5.3492,-.4408,0;.1036,-.9946,0;1.8157,3.5495,0;-3.5861,-2.8872,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;.3924,-2.4726,0;4.4115,1.3148,0;-2.5915,-2.7836,0;-5.0641,-3.176,0;-5.1678,-2.1814,0;1.814,1.8174,0;-.6022,-2.5763,0;-1.5969,-2.6799,0;1.0014,0,0;-.7059,-1.5817,0;3.546,1.8157,0;-4.1732,-2.0777,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;-3.9936,-3.8004,0;2.6785,.3165,0;-4.9605,-4.1706,0;-1.4932,-3.6746,0;.5007,1.5426,0;4.0749,7.4533,0;.834,-6.7101,0;7.4499,-.4435,0;-5.6093,2.0561,0;4.8261,6.1557,0;2.5755,7.4581,0;2.0497,-5.8325,0;-.5366,-6.102,0;6.1522,-1.1947,0;7.4546,1.0559,0;-4.2388,1.448,0;-6.8251,1.1785,0;4.0734,4.8529,0;1.8209,6.1564,0;1.8948,-4.3359,0;-.6936,-4.6057,0;4.8495,-.442,0;6.153,1.8105,0;-4.0818,-.0483,0;-6.6702,-.3181,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;.3405,-1.9753,0;.8897,-2.4208,0;4.1611,.882,0;4.662,1.7476,0;-2.5396,-3.2809,0;-2.6433,-2.2863,0;-5.5614,-3.2278,0;-4.5668,-3.1241,0;-5.6651,-2.2332,0;1.3812,2.0679,0;-.5504,-3.0736,0;-1.6487,-2.1826,0;1.2948,-.4048,0;-1.1625,-1.3779,0;3.5465,2.3157,0;-3.9694,-1.6211,0;2.8148,2.6824,0;-5.3652,-4.4641,0;-1.898,-3.9681,0;

Duplicates CHEMBL107744_p0;CHEMBL316959_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p0.sdf

Formula	C₄₂H₄₉N₅O₆S
MW	751.94
InChIKey	QPKRELCYQDFLQW-FERJRKOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.54
logP	5.0607
PSA	194.19
MR	213.15
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.31855
PM7_Total_Energy_ev	-8700.63216
PM7_Electronic_Energy_ev	-111108.20336
PM7_Dipole_Debye	3.9197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	656.35
PM7_COSMO_Volue_cubic_ang	947.9
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.723762936610608
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R},2~{R})-1-benzyl-2-hydroxy-4-[[(1~{R})-2-hydroxy-1-phenyl-ethyl]amino]-4-oxo-butyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)NC(c5ccccc5)CO)O
Canonical_SMILES	OC[C@@H](c1ccccc1)NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O
InChI	1/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/f/h43-46H
InChI_3D	1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/t32-,33+,34-,37-,38+,41-/m1/s1
AuxInfo	1/1/N:32,33,2,1,3,4,7,8,5,6,9,10,11,12,15,16,13,14,17,18,19,20,35,34,37,36,38,22,21,23,24,41,39,42,26,27,40,29,28,25,30,31,45,46,44,47,43,52,53,49,50,51,48,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;s25;;s29;s31;s31;s21s26;s22;s23;s27;;s24s38;s28s30;s35;s37s41;s29s30;s25s41;s28s36;s27s39;s26s40;d25;d26;d27;d28;s38;s42;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;s53;/rC:3.8244,7.0206,0;.7821,-6.2128,0;7.0171,-.193,0;-5.5575,1.5588,0;4.3261,6.1555,0;2.8244,7.0245,0;1.5934,-5.6281,0;-.1323,-5.8079,0;6.152,-.6947,0;7.021,.807,0;-4.6431,1.1539,0;-6.3688,.9741,0;3.8226,5.2854,0;2.3209,6.1544,0;1.4892,-4.6283,0;-.2364,-4.8081,0;5.282,-.1912,0;6.151,1.3105,0;-4.5389,.1541,0;-6.2646,-.0257,0;2.8175,5.2805,0;.5738,-4.2132,0;5.2771,.8139,0;-5.3492,-.4408,0;.1036,-.9946,0;1.8157,3.5495,0;-3.5861,-2.8872,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;.3924,-2.4726,0;4.4115,1.3148,0;-2.5915,-2.7836,0;-5.0641,-3.176,0;-5.1678,-2.1814,0;1.814,1.8174,0;-.6022,-2.5763,0;-1.5969,-2.6799,0;1.0014,0,0;-.7059,-1.5817,0;3.546,1.8157,0;-4.1732,-2.0777,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;-3.9936,-3.8004,0;2.6785,.3165,0;-4.9605,-4.1706,0;-1.4932,-3.6746,0;.5007,1.5426,0;4.0749,7.4533,0;.834,-6.7101,0;7.4499,-.4435,0;-5.6093,2.0561,0;4.8261,6.1557,0;2.5755,7.4581,0;2.0497,-5.8325,0;-.5366,-6.102,0;6.1522,-1.1947,0;7.4546,1.0559,0;-4.2388,1.448,0;-6.8251,1.1785,0;4.0734,4.8529,0;1.8209,6.1564,0;1.8948,-4.3359,0;-.6936,-4.6057,0;4.8495,-.442,0;6.153,1.8105,0;-4.0818,-.0483,0;-6.6702,-.3181,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;.3405,-1.9753,0;.8897,-2.4208,0;4.1611,.882,0;4.662,1.7476,0;-2.5396,-3.2809,0;-2.6433,-2.2863,0;-5.5614,-3.2278,0;-4.5668,-3.1241,0;-5.6651,-2.2332,0;1.3812,2.0679,0;-.5504,-3.0736,0;-1.6487,-2.1826,0;1.2948,-.4048,0;-1.1625,-1.3779,0;3.5465,2.3157,0;-3.9694,-1.6211,0;2.8148,2.6824,0;-5.3652,-4.4641,0;-1.898,-3.9681,0;
Duplicates	CHEMBL107744_p0;CHEMBL316959_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107744_p0.sdf