CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194291_p0 (2536892)

Formula C₂₆H₃₁N₃O₄S

MW 481.61

InChIKey ODKBCHZKIYQXLR-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 5.01998

PSA 139.69

MR 132.806

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.43079

PM7_Total_Energy_ev -5528.1475

PM7_Electronic_Energy_ev -50428.94553

PM7_Dipole_Debye 3.46069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 504.43

PM7_COSMO_Volue_cubic_ang 598.77

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.066608816425121

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

SMILES C(#N)c1cc(ccc1c2cccs2)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(c(c1)C#N)c1cccs1)C(=O)O)CC

InChI 1/C26H31N3O4S/c1-4-20(5-2)33-23-13-18(26(31)32)12-22(25(23)29-16(3)30)28-15-17-8-9-21(19(11-17)14-27)24-7-6-10-34-24/h6-11,13,20,22-23,25,28H,4-5,12,15H2,1-3H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C26H31N3O4S/c1-4-20(5-2)33-23-13-18(26(31)32)12-22(25(23)29-16(3)30)28-15-17-8-9-21(19(11-17)14-27)24-7-6-10-34-24/h6-11,13,20,22-23,25,28H,4-5,12,15H2,1-3H3,(H,29,30)(H,31,32)/t22-,23+,25+/m0/s1

AuxInfo 1/1/N:21,22,20,24,25,2,5,4,3,7,6,16,12,1,23,15,10,13,8,26,9,18,17,11,19,14,27,29,28,31,30,32,33,34/E:(1,2)(4,5)(31,32)/F:21,22,20,24,25,2,5,4,3,7,6,16,12,1,23,15,10,13,8,26,9,18,17,11,19,14,27,29,28,31,32,30,33,34/E:(1,2)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s2;;d2;s1s6;s3d8;s4d6;d5s9;;d12;s13;;s13;s12;s16;s17s18;s15;;;s10;s21;s22;s24s25;t1;s15s19;s18s23;d14;d15;s14;s17s26;s7s11;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s32;/rC:2.7944,-.3904,0;;2.4712,2.238,0;3.4277,2.5473,0;1.0015,0,0;3.9615,.8964,0;-.3065,.9518,0;3.0051,.5871,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;9.3829,1.2369,0;8.846,.3932,0;9.3108,-.4922,0;7.5498,4.5569,0;7.8467,.4306,0;8.9157,2.127,0;7.3795,1.3206,0;7.9117,2.1733,0;7.7648,5.5335,0;10.9332,4.8642,0;12.1414,1.0511,0;5.1291,2.1857,0;11.2352,3.9109,0;11.8393,2.0044,0;11.5373,2.9576,0;2.5837,-1.368,0;8.288,3.8824,0;6.0806,2.4934,0;10.3099,-.5324,0;6.5965,4.2549,0;8.7763,-1.3374,0;10.584,2.6556,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;3.5309,3.0365,0;1.2949,-.4049,0;4.3316,.5602,0;-.7821,1.1061,0;9.8825,1.2161,0;7.3705,.2781,0;7.9146,-.0648,0;8.8507,2.6227,0;6.9845,1.0141,0;7.4487,2.3622,0;7.2765,5.6411,0;8.2531,5.426,0;7.8723,6.0218,0;10.4565,4.7132,0;11.4098,5.0152,0;10.7821,5.3409,0;12.6181,1.2021,0;11.6648,.9,0;12.2924,.5744,0;5.283,1.71,0;4.9753,2.6615,0;11.7119,4.062,0;10.7586,3.7599,0;11.3627,1.8533,0;12.316,2.1554,0;12.0139,3.1087,0;8.7646,4.0334,0;6.1853,2.9823,0;9.0087,-1.7801,0;

Duplicates CHEMBL5194291_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p0.sdf

Formula	C₂₆H₃₁N₃O₄S
MW	481.61
InChIKey	ODKBCHZKIYQXLR-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	5.01998
PSA	139.69
MR	132.806
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.43079
PM7_Total_Energy_ev	-5528.1475
PM7_Electronic_Energy_ev	-50428.94553
PM7_Dipole_Debye	3.46069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	504.43
PM7_COSMO_Volue_cubic_ang	598.77
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.066608816425121
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[3-cyano-4-(2-thienyl)phenyl]methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	C(#N)c1cc(ccc1c2cccs2)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(c(c1)C#N)c1cccs1)C(=O)O)CC
InChI	1/C26H31N3O4S/c1-4-20(5-2)33-23-13-18(26(31)32)12-22(25(23)29-16(3)30)28-15-17-8-9-21(19(11-17)14-27)24-7-6-10-34-24/h6-11,13,20,22-23,25,28H,4-5,12,15H2,1-3H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C26H31N3O4S/c1-4-20(5-2)33-23-13-18(26(31)32)12-22(25(23)29-16(3)30)28-15-17-8-9-21(19(11-17)14-27)24-7-6-10-34-24/h6-11,13,20,22-23,25,28H,4-5,12,15H2,1-3H3,(H,29,30)(H,31,32)/t22-,23+,25+/m0/s1
AuxInfo	1/1/N:21,22,20,24,25,2,5,4,3,7,6,16,12,1,23,15,10,13,8,26,9,18,17,11,19,14,27,29,28,31,30,32,33,34/E:(1,2)(4,5)(31,32)/F:21,22,20,24,25,2,5,4,3,7,6,16,12,1,23,15,10,13,8,26,9,18,17,11,19,14,27,29,28,31,32,30,33,34/E:(1,2)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s2;;d2;s1s6;s3d8;s4d6;d5s9;;d12;s13;;s13;s12;s16;s17s18;s15;;;s10;s21;s22;s24s25;t1;s15s19;s18s23;d14;d15;s14;s17s26;s7s11;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s32;/rC:2.7944,-.3904,0;;2.4712,2.238,0;3.4277,2.5473,0;1.0015,0,0;3.9615,.8964,0;-.3065,.9518,0;3.0051,.5871,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;9.3829,1.2369,0;8.846,.3932,0;9.3108,-.4922,0;7.5498,4.5569,0;7.8467,.4306,0;8.9157,2.127,0;7.3795,1.3206,0;7.9117,2.1733,0;7.7648,5.5335,0;10.9332,4.8642,0;12.1414,1.0511,0;5.1291,2.1857,0;11.2352,3.9109,0;11.8393,2.0044,0;11.5373,2.9576,0;2.5837,-1.368,0;8.288,3.8824,0;6.0806,2.4934,0;10.3099,-.5324,0;6.5965,4.2549,0;8.7763,-1.3374,0;10.584,2.6556,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;3.5309,3.0365,0;1.2949,-.4049,0;4.3316,.5602,0;-.7821,1.1061,0;9.8825,1.2161,0;7.3705,.2781,0;7.9146,-.0648,0;8.8507,2.6227,0;6.9845,1.0141,0;7.4487,2.3622,0;7.2765,5.6411,0;8.2531,5.426,0;7.8723,6.0218,0;10.4565,4.7132,0;11.4098,5.0152,0;10.7821,5.3409,0;12.6181,1.2021,0;11.6648,.9,0;12.2924,.5744,0;5.283,1.71,0;4.9753,2.6615,0;11.7119,4.062,0;10.7586,3.7599,0;11.3627,1.8533,0;12.316,2.1554,0;12.0139,3.1087,0;8.7646,4.0334,0;6.1853,2.9823,0;9.0087,-1.7801,0;
Duplicates	CHEMBL5194291_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p0.sdf