CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105738 (5953)

Formula C₃₄H₂₇N₃O₃S

MW 557.67

InChIKey VVRCMZCKWVXCLT-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 7.3286

PSA 116.4

MR 165.115

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.77229

PM7_Total_Energy_ev -6160.72678

PM7_Electronic_Energy_ev -57086.21422

PM7_Dipole_Debye 5.5313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 572.59

PM7_COSMO_Volue_cubic_ang 659.67

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 3.5003571428571427

OPENEYE_Name (~{E})-~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-3-(2-phenylthiazol-4-yl)prop-2-enamide

SMILES c1ccc(cc1)c2nc(cs2)C=CC(=O)Nc3ccc(c(c3)C(=O)c4ccccc4)NC(=O)Cc5ccc(cc5)C

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)/C=C/c1csc(n1)c1ccccc1)Cc1ccc(cc1)C

InChI 1/C34H27N3O3S/c1-23-12-14-24(15-13-23)20-32(39)37-30-18-16-27(21-29(30)33(40)25-8-4-2-5-9-25)35-31(38)19-17-28-22-41-34(36-28)26-10-6-3-7-11-26/h2-19,21-22H,20H2,1H3,(H,35,38)(H,37,39)/f/h35,37H

InChI_3D 1S/C34H27N3O3S/c1-23-12-14-24(15-13-23)20-32(39)37-30-18-16-27(21-29(30)33(40)25-8-4-2-5-9-25)35-31(38)19-17-28-22-41-34(36-28)26-10-6-3-7-11-26/h2-19,21-22H,20H2,1H3,(H,35,38)(H,37,39)/b19-17+

AuxInfo 1/1/N:33,2,1,5,6,3,4,9,10,7,8,11,12,13,14,15,28,16,29,34,17,18,22,23,20,19,24,26,21,25,31,32,30,27,36,35,37,39,40,38,41/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;;d7s8;d9s10;s17;s11d12;s13d14;s15d17;s16d21;d18;s19;s26;w28;s20s21;s29;;s22;s23s32;s26d27;s24s31;s25s32;d30;d31;d32;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s29;s33;s33;s33;s34;s34;s36;s37;/rC:4.1774,1.8784,0;-5.0504,-1.406,0;3.971,.8999,0;3.4371,2.5507,0;-4.056,-1.5119,0;-5.644,-2.2108,0;3.0146,.5905,0;2.4806,2.2413,0;-3.6511,-2.4319,0;-5.2391,-3.1308,0;-5.0924,-9.9285,0;-3.6902,-10.9502,0;-4.5005,-9.1161,0;-3.0982,-10.1377,0;-.5473,-5.1658,0;-1.1393,-5.9782,0;-1.9496,-4.1441,0;-.3065,.9519,0;2.2646,1.2597,0;-4.2406,-3.2461,0;-2.5416,-4.9566,0;-4.6843,-10.8414,0;-3.5004,-9.2165,0;-.9555,-4.2529,0;-2.1394,-5.8778,0;;1.3131,.9519,0;-.5889,-.8082,0;-.1833,-1.7223,0;-3.5356,-4.8478,0;-.7722,-2.5306,0;-2.3227,-7.6001,0;-5.2731,-11.6497,0;-2.9116,-8.4083,0;1.0014,0,0;-.3667,-3.4446,0;-2.7282,-6.686,0;-4.1269,-5.6543,0;-1.7666,-2.4247,0;-1.3283,-7.7059,0;.5007,1.5426,0;4.6531,2.0322,0;-5.2518,-.9484,0;4.3426,.5653,0;3.5424,3.0394,0;-3.761,-1.1082,0;-6.141,-2.1557,0;2.9114,.1013,0;2.1105,2.5775,0;-3.1539,-2.4849,0;-5.5359,-3.5332,0;-5.5897,-9.8763,0;-3.4881,-11.4075,0;-4.7046,-8.6596,0;-2.6012,-10.1921,0;-.0501,-5.218,0;-.9352,-6.4347,0;-2.1517,-3.6868,0;-.7821,1.1062,0;-1.086,-.7553,0;.3139,-1.7752,0;-4.869,-11.9441,0;-5.6772,-11.3552,0;-5.5675,-12.0538,0;-3.3157,-8.1139,0;-2.5074,-8.7027,0;.1305,-3.4976,0;-3.2254,-6.6331,0;

Duplicates CHEMBL105738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105738.sdf

Formula	C₃₄H₂₇N₃O₃S
MW	557.67
InChIKey	VVRCMZCKWVXCLT-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	7.3286
PSA	116.4
MR	165.115
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.77229
PM7_Total_Energy_ev	-6160.72678
PM7_Electronic_Energy_ev	-57086.21422
PM7_Dipole_Debye	5.5313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	572.59
PM7_COSMO_Volue_cubic_ang	659.67
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	3.5003571428571427
OPENEYE_Name	(~{E})-~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-3-(2-phenylthiazol-4-yl)prop-2-enamide
SMILES	c1ccc(cc1)c2nc(cs2)C=CC(=O)Nc3ccc(c(c3)C(=O)c4ccccc4)NC(=O)Cc5ccc(cc5)C
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)/C=C/c1csc(n1)c1ccccc1)Cc1ccc(cc1)C
InChI	1/C34H27N3O3S/c1-23-12-14-24(15-13-23)20-32(39)37-30-18-16-27(21-29(30)33(40)25-8-4-2-5-9-25)35-31(38)19-17-28-22-41-34(36-28)26-10-6-3-7-11-26/h2-19,21-22H,20H2,1H3,(H,35,38)(H,37,39)/f/h35,37H
InChI_3D	1S/C34H27N3O3S/c1-23-12-14-24(15-13-23)20-32(39)37-30-18-16-27(21-29(30)33(40)25-8-4-2-5-9-25)35-31(38)19-17-28-22-41-34(36-28)26-10-6-3-7-11-26/h2-19,21-22H,20H2,1H3,(H,35,38)(H,37,39)/b19-17+
AuxInfo	1/1/N:33,2,1,5,6,3,4,9,10,7,8,11,12,13,14,15,28,16,29,34,17,18,22,23,20,19,24,26,21,25,31,32,30,27,36,35,37,39,40,38,41/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;;d7s8;d9s10;s17;s11d12;s13d14;s15d17;s16d21;d18;s19;s26;w28;s20s21;s29;;s22;s23s32;s26d27;s24s31;s25s32;d30;d31;d32;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s29;s33;s33;s33;s34;s34;s36;s37;/rC:4.1774,1.8784,0;-5.0504,-1.406,0;3.971,.8999,0;3.4371,2.5507,0;-4.056,-1.5119,0;-5.644,-2.2108,0;3.0146,.5905,0;2.4806,2.2413,0;-3.6511,-2.4319,0;-5.2391,-3.1308,0;-5.0924,-9.9285,0;-3.6902,-10.9502,0;-4.5005,-9.1161,0;-3.0982,-10.1377,0;-.5473,-5.1658,0;-1.1393,-5.9782,0;-1.9496,-4.1441,0;-.3065,.9519,0;2.2646,1.2597,0;-4.2406,-3.2461,0;-2.5416,-4.9566,0;-4.6843,-10.8414,0;-3.5004,-9.2165,0;-.9555,-4.2529,0;-2.1394,-5.8778,0;;1.3131,.9519,0;-.5889,-.8082,0;-.1833,-1.7223,0;-3.5356,-4.8478,0;-.7722,-2.5306,0;-2.3227,-7.6001,0;-5.2731,-11.6497,0;-2.9116,-8.4083,0;1.0014,0,0;-.3667,-3.4446,0;-2.7282,-6.686,0;-4.1269,-5.6543,0;-1.7666,-2.4247,0;-1.3283,-7.7059,0;.5007,1.5426,0;4.6531,2.0322,0;-5.2518,-.9484,0;4.3426,.5653,0;3.5424,3.0394,0;-3.761,-1.1082,0;-6.141,-2.1557,0;2.9114,.1013,0;2.1105,2.5775,0;-3.1539,-2.4849,0;-5.5359,-3.5332,0;-5.5897,-9.8763,0;-3.4881,-11.4075,0;-4.7046,-8.6596,0;-2.6012,-10.1921,0;-.0501,-5.218,0;-.9352,-6.4347,0;-2.1517,-3.6868,0;-.7821,1.1062,0;-1.086,-.7553,0;.3139,-1.7752,0;-4.869,-11.9441,0;-5.6772,-11.3552,0;-5.5675,-12.0538,0;-3.3157,-8.1139,0;-2.5074,-8.7027,0;.1305,-3.4976,0;-3.2254,-6.6331,0;
Duplicates	CHEMBL105738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105738.sdf