CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195487_p0 (2538210)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey ZOAMEXPISFPNAS-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 -146.3033

PM7_Total_Energy_ev -5533.37688

PM7_Electronic_Energy_ev -52662.39895

PM7_Dipole_Debye 6.13607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 507.8

PM7_COSMO_Volue_cubic_ang 614.86

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.5843546132339235

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

SMILES c1cc(sc1)c2cc(c(cc2C)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)NCc1cc(C)c(cc1C)c1cccs1)C(=O)O)CC

InChI 1/C27H36N2O4S/c1-6-21(7-2)33-24-14-19(27(31)32)13-23(26(24)29-18(5)30)28-15-20-11-17(4)22(12-16(20)3)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)33-24-14-19(27(31)32)13-23(26(24)29-18(5)30)28-15-20-11-17(4)22(12-16(20)3)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:22,23,19,20,21,25,26,1,2,5,4,3,15,11,24,7,8,14,12,9,27,6,17,16,10,18,13,29,28,31,30,32,33,34/E:(1,2)(6,7)(31,32)/F:22,23,19,20,21,25,26,1,2,5,4,3,15,11,24,7,8,14,12,9,27,6,17,16,10,18,13,29,28,31,32,30,33,34/E:(1,2)(6,7)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3;d4s6;s4d7;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;3.7187,.8179,0;4.1413,2.778,0;-.3065,.9518,0;2.9784,1.4902,0;4.6751,1.1272,0;3.1849,2.4687,0;4.8913,2.1088,0;1.3133,.9518,0;9.5399,1.9703,0;9.003,1.1266,0;9.4677,.2412,0;7.7067,5.2903,0;8.0036,1.164,0;9.0727,2.8604,0;7.5365,2.054,0;8.0686,2.9067,0;5.4153,.4548,0;2.4417,3.1378,0;7.9218,6.2669,0;11.0901,5.5976,0;12.2984,1.7845,0;5.8428,2.4165,0;11.3922,4.6443,0;11.9963,2.7377,0;11.6942,3.691,0;8.445,4.6158,0;6.7943,2.7242,0;10.4669,.201,0;6.7534,4.9883,0;8.9333,-.604,0;10.741,3.389,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;3.6133,.3291,0;4.2445,3.2673,0;-.7821,1.1061,0;10.0394,1.9495,0;7.5274,1.0115,0;8.0715,.6686,0;9.0077,3.3561,0;7.1414,1.7475,0;7.6057,3.0956,0;5.0792,.0847,0;5.7515,.8249,0;5.7855,.1186,0;2.7762,3.5094,0;2.1071,2.7662,0;2.0701,3.4724,0;7.4335,6.3744,0;8.4101,6.1594,0;8.0293,6.7552,0;11.5668,5.7486,0;10.6135,5.4466,0;10.9391,6.0743,0;11.8217,1.6334,0;12.775,1.9355,0;12.4494,1.3078,0;5.9966,1.9408,0;5.6889,2.8922,0;10.9155,4.4933,0;11.8688,4.7954,0;12.4729,2.8888,0;11.5197,2.5867,0;12.1709,3.8421,0;8.9216,4.7668,0;6.8989,3.2131,0;9.1657,-1.0467,0;

Duplicates CHEMBL5195487_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p0.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	ZOAMEXPISFPNAS-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	-146.3033
PM7_Total_Energy_ev	-5533.37688
PM7_Electronic_Energy_ev	-52662.39895
PM7_Dipole_Debye	6.13607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	507.8
PM7_COSMO_Volue_cubic_ang	614.86
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.5843546132339235
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,5-dimethyl-4-(2-thienyl)phenyl]methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1cc(sc1)c2cc(c(cc2C)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)NCc1cc(C)c(cc1C)c1cccs1)C(=O)O)CC
InChI	1/C27H36N2O4S/c1-6-21(7-2)33-24-14-19(27(31)32)13-23(26(24)29-18(5)30)28-15-20-11-17(4)22(12-16(20)3)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)33-24-14-19(27(31)32)13-23(26(24)29-18(5)30)28-15-20-11-17(4)22(12-16(20)3)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:22,23,19,20,21,25,26,1,2,5,4,3,15,11,24,7,8,14,12,9,27,6,17,16,10,18,13,29,28,31,30,32,33,34/E:(1,2)(6,7)(31,32)/F:22,23,19,20,21,25,26,1,2,5,4,3,15,11,24,7,8,14,12,9,27,6,17,16,10,18,13,29,28,31,32,30,33,34/E:(1,2)(6,7)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3;d4s6;s4d7;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;3.7187,.8179,0;4.1413,2.778,0;-.3065,.9518,0;2.9784,1.4902,0;4.6751,1.1272,0;3.1849,2.4687,0;4.8913,2.1088,0;1.3133,.9518,0;9.5399,1.9703,0;9.003,1.1266,0;9.4677,.2412,0;7.7067,5.2903,0;8.0036,1.164,0;9.0727,2.8604,0;7.5365,2.054,0;8.0686,2.9067,0;5.4153,.4548,0;2.4417,3.1378,0;7.9218,6.2669,0;11.0901,5.5976,0;12.2984,1.7845,0;5.8428,2.4165,0;11.3922,4.6443,0;11.9963,2.7377,0;11.6942,3.691,0;8.445,4.6158,0;6.7943,2.7242,0;10.4669,.201,0;6.7534,4.9883,0;8.9333,-.604,0;10.741,3.389,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;3.6133,.3291,0;4.2445,3.2673,0;-.7821,1.1061,0;10.0394,1.9495,0;7.5274,1.0115,0;8.0715,.6686,0;9.0077,3.3561,0;7.1414,1.7475,0;7.6057,3.0956,0;5.0792,.0847,0;5.7515,.8249,0;5.7855,.1186,0;2.7762,3.5094,0;2.1071,2.7662,0;2.0701,3.4724,0;7.4335,6.3744,0;8.4101,6.1594,0;8.0293,6.7552,0;11.5668,5.7486,0;10.6135,5.4466,0;10.9391,6.0743,0;11.8217,1.6334,0;12.775,1.9355,0;12.4494,1.3078,0;5.9966,1.9408,0;5.6889,2.8922,0;10.9155,4.4933,0;11.8688,4.7954,0;12.4729,2.8888,0;11.5197,2.5867,0;12.1709,3.8421,0;8.9216,4.7668,0;6.8989,3.2131,0;9.1657,-1.0467,0;
Duplicates	CHEMBL5195487_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p0.sdf