CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198784 (2541715)

Formula C₂₇H₂₄N₂O₄S

MW 472.56

InChIKey QMFIMKMXDIPTKO-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 7.0326

PSA 107.11

MR 134.929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.21273

PM7_Total_Energy_ev -5370.25911

PM7_Electronic_Energy_ev -45763.64913

PM7_Dipole_Debye 3.48875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 479.35

PM7_COSMO_Volue_cubic_ang 554.42

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.275777871965279

OPENEYE_Name 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid

SMILES c1ccc(cc1)CN(C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc4ccccc4)CC

Canonical_SMILES CCN(C(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)Oc1ccccc1)Cc1ccccc1

InChI 1/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)/f/h28,30H

InChI_3D 1S/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)

AuxInfo 1/1/N:25,27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,26,17,16,19,20,18,21,22,23,24,28,29,30,32,31,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31)/F:25,27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,26,17,16,19,20,18,21,22,23,24,28,29,32,30,31,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;d9s10;s15;d11s12;s13d14;d15s16;d18;s22;;;s17;s25;s18s24;s24s26s27;d23;d24;s23;s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:5.7562,-2.1181,0;-4.9045,5.8674,0;5.351,-3.0324,0;5.1717,-1.3067,0;-3.9524,5.5615,0;-5.6493,5.2001,0;-1.9986,.5888,0;-1.4632,2.2391,0;4.3512,-3.1362,0;4.1719,-1.4105,0;-3.743,4.5784,0;-5.4399,4.217,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;1.0015,0,0;-4.4857,3.9011,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;.9516,-4.3586,0;2.7619,-2.4292,0;1.3594,-3.4456,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;-4.1211,2.1895,0;.5008,1.5426,0;6.2535,-2.0665,0;-5.0086,6.3564,0;5.645,-3.4368,0;5.3763,-.8504,0;-3.5814,5.8968,0;-6.1247,5.3551,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.1486,-3.5934,0;3.8797,-1.0048,0;-3.2669,4.4255,0;-5.8123,3.8833,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;.4951,-4.1547,0;1.4081,-4.5625,0;.7477,-4.8151,0;2.8136,-2.9265,0;2.7103,-1.9319,0;.9029,-3.2416,0;1.816,-3.6495,0;2.0856,-.7581,0;2.9498,2.3912,0;

Duplicates CHEMBL5198784

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198784.sdf

Formula	C₂₇H₂₄N₂O₄S
MW	472.56
InChIKey	QMFIMKMXDIPTKO-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	7.0326
PSA	107.11
MR	134.929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.21273
PM7_Total_Energy_ev	-5370.25911
PM7_Electronic_Energy_ev	-45763.64913
PM7_Dipole_Debye	3.48875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	479.35
PM7_COSMO_Volue_cubic_ang	554.42
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.275777871965279
OPENEYE_Name	3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)CN(C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc4ccccc4)CC
Canonical_SMILES	CCN(C(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)Oc1ccccc1)Cc1ccccc1
InChI	1/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)/f/h28,30H
InChI_3D	1S/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)
AuxInfo	1/1/N:25,27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,26,17,16,19,20,18,21,22,23,24,28,29,30,32,31,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31)/F:25,27,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,26,17,16,19,20,18,21,22,23,24,28,29,32,30,31,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;d9s10;s15;d11s12;s13d14;d15s16;d18;s22;;;s17;s25;s18s24;s24s26s27;d23;d24;s23;s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:5.7562,-2.1181,0;-4.9045,5.8674,0;5.351,-3.0324,0;5.1717,-1.3067,0;-3.9524,5.5615,0;-5.6493,5.2001,0;-1.9986,.5888,0;-1.4632,2.2391,0;4.3512,-3.1362,0;4.1719,-1.4105,0;-3.743,4.5784,0;-5.4399,4.217,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;1.0015,0,0;-4.4857,3.9011,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;.9516,-4.3586,0;2.7619,-2.4292,0;1.3594,-3.4456,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;-4.1211,2.1895,0;.5008,1.5426,0;6.2535,-2.0665,0;-5.0086,6.3564,0;5.645,-3.4368,0;5.3763,-.8504,0;-3.5814,5.8968,0;-6.1247,5.3551,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.1486,-3.5934,0;3.8797,-1.0048,0;-3.2669,4.4255,0;-5.8123,3.8833,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;.4951,-4.1547,0;1.4081,-4.5625,0;.7477,-4.8151,0;2.8136,-2.9265,0;2.7103,-1.9319,0;.9029,-3.2416,0;1.816,-3.6495,0;2.0856,-.7581,0;2.9498,2.3912,0;
Duplicates	CHEMBL5198784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198784.sdf