CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189152_p0 (2531202)

Formula C₂₉H₃₄N₂O₄S

MW 506.66

InChIKey PMGYYHRDSUBFFR-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

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 1

XLogP3 0

XLogP 4.64

logP 6.3015

PSA 115.9

MR 145.597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.75938

PM7_Total_Energy_ev -5751.21875

PM7_Electronic_Energy_ev -55834.48575

PM7_Dipole_Debye 6.22046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 512.97

PM7_COSMO_Volue_cubic_ang 634.48

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.0632657704239916

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

SMILES c1ccc2c(c1)c(ccc2CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O)c4cccs4

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(c2c1cccc2)c1cccs1)C(=O)O)CC

InChI 1/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/t25-,26+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,2,1,3,5,4,8,7,6,9,19,15,26,18,13,16,29,11,10,12,21,20,14,22,17,31,30,33,32,34,35,36/E:(1,2)(4,5)(33,34)/F:24,25,23,27,28,2,1,3,5,4,8,7,6,9,19,15,26,18,13,16,29,11,10,12,21,20,14,22,17,31,30,33,34,32,35,36/E:(1,2)(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s3;d3;d4;d5s10;d6s10;d7s11;d8s12;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;/rC:1.938,3.8904,0;2.8949,4.2,0;;1.7315,2.9114,0;3.6452,3.5305,0;3.0097,.585,0;3.9661,.8958,0;1.0015,0,0;-.3065,.9518,0;2.4727,2.2377,0;3.4292,2.5485,0;2.2648,1.2595,0;4.1776,1.881,0;1.3133,.9518,0;9.3847,1.2544,0;8.8501,.4093,0;9.3173,-.4749,0;7.5423,4.5693,0;7.8507,.4438,0;8.915,2.1432,0;7.381,1.3325,0;7.9108,2.1867,0;7.7546,5.5465,0;10.9248,4.886,0;12.1437,1.0763,0;5.1283,2.1914,0;11.2295,3.9336,0;11.8389,2.0287,0;11.5342,2.9811,0;8.2824,3.8968,0;6.0789,2.5017,0;10.3166,-.5123,0;6.5898,4.2646,0;8.7853,-1.3216,0;10.5818,2.6764,0;.5008,1.5426,0;1.5664,4.2249,0;2.9981,4.6892,0;-.2944,-.4041,0;1.2558,2.7577,0;4.1209,3.6844,0;2.905,.0961,0;4.3374,.5609,0;1.2949,-.4049,0;-.7821,1.1061,0;9.8843,1.235,0;7.3749,.29,0;7.92,-.0514,0;8.8486,2.6387,0;6.9868,1.0249,0;7.4473,2.3743,0;7.266,5.6527,0;8.2432,5.4403,0;7.8607,6.0351,0;11.401,5.0384,0;10.4486,4.7337,0;10.7724,5.3623,0;11.6674,.9239,0;12.6199,1.2286,0;12.296,.6,0;4.9731,2.6667,0;5.2834,1.7161,0;10.7533,3.7812,0;11.7057,4.086,0;12.3152,2.1811,0;11.3627,1.8763,0;12.0104,3.1335,0;8.7586,4.0492,0;6.1822,2.9909,0;9.0189,-1.7637,0;

Duplicates CHEMBL5189152_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p0.sdf

Formula	C₂₉H₃₄N₂O₄S
MW	506.66
InChIKey	PMGYYHRDSUBFFR-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
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	1
XLogP3	0
XLogP	4.64
logP	6.3015
PSA	115.9
MR	145.597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.75938
PM7_Total_Energy_ev	-5751.21875
PM7_Electronic_Energy_ev	-55834.48575
PM7_Dipole_Debye	6.22046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	512.97
PM7_COSMO_Volue_cubic_ang	634.48
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.0632657704239916
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-thienyl)-1-naphthyl]methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc2c(c1)c(ccc2CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O)c4cccs4
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(c2c1cccc2)c1cccs1)C(=O)O)CC
InChI	1/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/t25-,26+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,2,1,3,5,4,8,7,6,9,19,15,26,18,13,16,29,11,10,12,21,20,14,22,17,31,30,33,32,34,35,36/E:(1,2)(4,5)(33,34)/F:24,25,23,27,28,2,1,3,5,4,8,7,6,9,19,15,26,18,13,16,29,11,10,12,21,20,14,22,17,31,30,33,34,32,35,36/E:(1,2)(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s3;d3;d4;d5s10;d6s10;d7s11;d8s12;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;/rC:1.938,3.8904,0;2.8949,4.2,0;;1.7315,2.9114,0;3.6452,3.5305,0;3.0097,.585,0;3.9661,.8958,0;1.0015,0,0;-.3065,.9518,0;2.4727,2.2377,0;3.4292,2.5485,0;2.2648,1.2595,0;4.1776,1.881,0;1.3133,.9518,0;9.3847,1.2544,0;8.8501,.4093,0;9.3173,-.4749,0;7.5423,4.5693,0;7.8507,.4438,0;8.915,2.1432,0;7.381,1.3325,0;7.9108,2.1867,0;7.7546,5.5465,0;10.9248,4.886,0;12.1437,1.0763,0;5.1283,2.1914,0;11.2295,3.9336,0;11.8389,2.0287,0;11.5342,2.9811,0;8.2824,3.8968,0;6.0789,2.5017,0;10.3166,-.5123,0;6.5898,4.2646,0;8.7853,-1.3216,0;10.5818,2.6764,0;.5008,1.5426,0;1.5664,4.2249,0;2.9981,4.6892,0;-.2944,-.4041,0;1.2558,2.7577,0;4.1209,3.6844,0;2.905,.0961,0;4.3374,.5609,0;1.2949,-.4049,0;-.7821,1.1061,0;9.8843,1.235,0;7.3749,.29,0;7.92,-.0514,0;8.8486,2.6387,0;6.9868,1.0249,0;7.4473,2.3743,0;7.266,5.6527,0;8.2432,5.4403,0;7.8607,6.0351,0;11.401,5.0384,0;10.4486,4.7337,0;10.7724,5.3623,0;11.6674,.9239,0;12.6199,1.2286,0;12.296,.6,0;4.9731,2.6667,0;5.2834,1.7161,0;10.7533,3.7812,0;11.7057,4.086,0;12.3152,2.1811,0;11.3627,1.8763,0;12.0104,3.1335,0;8.7586,4.0492,0;6.1822,2.9909,0;9.0189,-1.7637,0;
Duplicates	CHEMBL5189152_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p0.sdf