CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192262_p0 (2534632)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey BZILWINTBSFXNQ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.7651

PSA 115.9

MR 138.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.89837

PM7_Total_Energy_ev -5533.34376

PM7_Electronic_Energy_ev -52938.26228

PM7_Dipole_Debye 6.06512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 507.06

PM7_COSMO_Volue_cubic_ang 620.25

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.7218803041230917

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(2-thienyl)phenyl]methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid

SMILES c1cc(sc1)c2cc(c(c(c2)C)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O)C

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1c(C)cc(cc1C)c1cccs1)C(=O)O)CC

InChI 1/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/t23-,24+,26+/m0/s1

AuxInfo 1/1/N:22,23,19,20,21,25,26,1,2,5,3,4,15,11,24,7,8,14,6,12,27,9,17,16,10,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(11,12)(16,17)(31,32)/F:22,23,19,20,21,25,26,1,2,5,3,4,15,11,24,7,8,14,6,12,27,9,17,16,10,18,13,29,28,31,32,30,33,34/E:(1,2)(3,4)(6,7)(11,12)(16,17)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d4;d7s8;d2s6;;d11;s12;;s12;s11;s15;s16s17;s7;s8;s14;;;s9;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s5s10;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s32;/rC:;1.0015,0,0;2.4712,2.238,0;3.0051,.5871,0;-.3065,.9518,0;2.2648,1.2595,0;3.4277,2.5473,0;3.9615,.8964,0;4.1777,1.8781,0;1.3133,.9518,0;8.8263,1.7396,0;8.2893,.8959,0;8.7541,.0104,0;6.9931,5.0596,0;7.29,.9332,0;8.3591,2.6296,0;6.8228,1.8232,0;7.355,2.676,0;3.6341,3.5257,0;4.7017,.2241,0;7.2082,6.0362,0;10.3765,5.3668,0;11.5848,1.5537,0;5.1291,2.1857,0;10.6786,4.4136,0;11.2827,2.507,0;10.9806,3.4603,0;7.7313,4.385,0;6.0806,2.4934,0;9.7533,-.0298,0;6.0398,4.7575,0;8.2197,-.8348,0;10.0273,3.1582,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.0996,2.5725,0;2.8997,.0984,0;-.7821,1.1061,0;9.3258,1.7187,0;6.8138,.7808,0;7.3579,.4378,0;8.2941,3.1254,0;6.4278,1.5167,0;6.8921,2.8648,0;3.1448,3.6289,0;4.1233,3.4225,0;3.7373,4.015,0;5.0379,.5942,0;4.3656,-.146,0;5.0718,-.1121,0;6.7199,6.1437,0;7.6965,5.9286,0;7.3157,6.5245,0;9.8999,5.2158,0;10.8531,5.5179,0;10.2255,5.8435,0;11.1081,1.4027,0;12.0614,1.7047,0;11.7358,1.0771,0;5.283,1.71,0;4.9753,2.6615,0;11.1552,4.5646,0;10.2019,4.2625,0;11.7593,2.658,0;10.806,2.356,0;11.4573,3.6113,0;8.208,4.536,0;6.1853,2.9823,0;8.452,-1.2775,0;

Duplicates CHEMBL5192262_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p0.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	BZILWINTBSFXNQ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.7651
PSA	115.9
MR	138.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.89837
PM7_Total_Energy_ev	-5533.34376
PM7_Electronic_Energy_ev	-52938.26228
PM7_Dipole_Debye	6.06512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	507.06
PM7_COSMO_Volue_cubic_ang	620.25
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.7218803041230917
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(2-thienyl)phenyl]methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1cc(sc1)c2cc(c(c(c2)C)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O)C
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1c(C)cc(cc1C)c1cccs1)C(=O)O)CC
InChI	1/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/t23-,24+,26+/m0/s1
AuxInfo	1/1/N:22,23,19,20,21,25,26,1,2,5,3,4,15,11,24,7,8,14,6,12,27,9,17,16,10,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(11,12)(16,17)(31,32)/F:22,23,19,20,21,25,26,1,2,5,3,4,15,11,24,7,8,14,6,12,27,9,17,16,10,18,13,29,28,31,32,30,33,34/E:(1,2)(3,4)(6,7)(11,12)(16,17)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d4;d7s8;d2s6;;d11;s12;;s12;s11;s15;s16s17;s7;s8;s14;;;s9;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s5s10;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s32;/rC:;1.0015,0,0;2.4712,2.238,0;3.0051,.5871,0;-.3065,.9518,0;2.2648,1.2595,0;3.4277,2.5473,0;3.9615,.8964,0;4.1777,1.8781,0;1.3133,.9518,0;8.8263,1.7396,0;8.2893,.8959,0;8.7541,.0104,0;6.9931,5.0596,0;7.29,.9332,0;8.3591,2.6296,0;6.8228,1.8232,0;7.355,2.676,0;3.6341,3.5257,0;4.7017,.2241,0;7.2082,6.0362,0;10.3765,5.3668,0;11.5848,1.5537,0;5.1291,2.1857,0;10.6786,4.4136,0;11.2827,2.507,0;10.9806,3.4603,0;7.7313,4.385,0;6.0806,2.4934,0;9.7533,-.0298,0;6.0398,4.7575,0;8.2197,-.8348,0;10.0273,3.1582,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.0996,2.5725,0;2.8997,.0984,0;-.7821,1.1061,0;9.3258,1.7187,0;6.8138,.7808,0;7.3579,.4378,0;8.2941,3.1254,0;6.4278,1.5167,0;6.8921,2.8648,0;3.1448,3.6289,0;4.1233,3.4225,0;3.7373,4.015,0;5.0379,.5942,0;4.3656,-.146,0;5.0718,-.1121,0;6.7199,6.1437,0;7.6965,5.9286,0;7.3157,6.5245,0;9.8999,5.2158,0;10.8531,5.5179,0;10.2255,5.8435,0;11.1081,1.4027,0;12.0614,1.7047,0;11.7358,1.0771,0;5.283,1.71,0;4.9753,2.6615,0;11.1552,4.5646,0;10.2019,4.2625,0;11.7593,2.658,0;10.806,2.356,0;11.4573,3.6113,0;8.208,4.536,0;6.1853,2.9823,0;8.452,-1.2775,0;
Duplicates	CHEMBL5192262_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p0.sdf