CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194291_p7 (2536893)

Formula C₂₆H₃₁N₃O₄S

MW 481.61

InChIKey ODKBCHZKIYQXLR-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.60288

PSA 144.27

MR 134.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.27193

PM7_Total_Energy_ev -5526.39103

PM7_Electronic_Energy_ev -50812.85881

PM7_Dipole_Debye 18.01332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.805

PM7_LUMO_Energy_ev -1.807

PM7_COSMO_Area_square_ang 499.78

PM7_COSMO_Volue_cubic_ang 591.18

PM7_Electron_Affinity_ev 1.807

PM7_Ionization_Energy_ev 7.805

PM7_Energy_Gap_ev 5.998

PM7_Global_Hardness_ev 2.999

PM7_Global_Softness_ev 0.33344448149383127

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.74975

PM7_Electrophilicity_ev 3.8508896298766255

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

SMILES C(#N)c1cc(ccc1c2cccs2)C[NH2+]C3CC(=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)[NH2+]Cc1ccc(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/h28-29H

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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;9.6079,2.2882,0;9.4634,3.2778,0;10.2498,3.8954,0;6.5765,.0094,0;8.5363,3.6527,0;8.8174,1.6674,0;7.7457,3.0319,0;7.8823,2.036,0;6.373,-.9697,0;11.6412,1.8281,0;8.9781,-1.1565,0;5.1291,2.1857,0;10.9755,1.082,0;9.6439,-.4103,0;10.3097,.3358,0;2.5837,-1.368,0;7.5261,.3227,0;6.0806,2.4934,0;11.1779,3.5232,0;5.8303,.6751,0;10.1081,4.8853,0;9.5635,1.0016,0;.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;10.0722,2.1028,0;8.1642,3.9867,0;8.801,4.0769,0;8.5552,1.2416,0;7.5108,3.4732,0;7.3826,2.0532,0;5.8834,-.868,0;6.8625,-1.0715,0;6.2712,-1.4592,0;12.0143,1.4952,0;11.2682,2.161,0;11.9741,2.2012,0;8.605,-.8236,0;9.3512,-1.4894,0;8.6452,-1.5296,0;4.9753,2.6615,0;5.283,1.71,0;10.6024,1.4149,0;11.3485,.7491,0;10.017,-.7432,0;9.2708,-.0774,0;10.6827,.0029,0;7.8992,-.0102,0;6.2345,2.0177,0;5.9268,2.9692,0;

Duplicates CHEMBL5194291_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p7.sdf

Formula	C₂₆H₃₁N₃O₄S
MW	481.61
InChIKey	ODKBCHZKIYQXLR-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.60288
PSA	144.27
MR	134.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.27193
PM7_Total_Energy_ev	-5526.39103
PM7_Electronic_Energy_ev	-50812.85881
PM7_Dipole_Debye	18.01332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.805
PM7_LUMO_Energy_ev	-1.807
PM7_COSMO_Area_square_ang	499.78
PM7_COSMO_Volue_cubic_ang	591.18
PM7_Electron_Affinity_ev	1.807
PM7_Ionization_Energy_ev	7.805
PM7_Energy_Gap_ev	5.998
PM7_Global_Hardness_ev	2.999
PM7_Global_Softness_ev	0.33344448149383127
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.74975
PM7_Electrophilicity_ev	3.8508896298766255
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[3-cyano-4-(2-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	C(#N)c1cc(ccc1c2cccs2)C[NH2+]C3CC(=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)[NH2+]Cc1ccc(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/h28-29H
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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;9.6079,2.2882,0;9.4634,3.2778,0;10.2498,3.8954,0;6.5765,.0094,0;8.5363,3.6527,0;8.8174,1.6674,0;7.7457,3.0319,0;7.8823,2.036,0;6.373,-.9697,0;11.6412,1.8281,0;8.9781,-1.1565,0;5.1291,2.1857,0;10.9755,1.082,0;9.6439,-.4103,0;10.3097,.3358,0;2.5837,-1.368,0;7.5261,.3227,0;6.0806,2.4934,0;11.1779,3.5232,0;5.8303,.6751,0;10.1081,4.8853,0;9.5635,1.0016,0;.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;10.0722,2.1028,0;8.1642,3.9867,0;8.801,4.0769,0;8.5552,1.2416,0;7.5108,3.4732,0;7.3826,2.0532,0;5.8834,-.868,0;6.8625,-1.0715,0;6.2712,-1.4592,0;12.0143,1.4952,0;11.2682,2.161,0;11.9741,2.2012,0;8.605,-.8236,0;9.3512,-1.4894,0;8.6452,-1.5296,0;4.9753,2.6615,0;5.283,1.71,0;10.6024,1.4149,0;11.3485,.7491,0;10.017,-.7432,0;9.2708,-.0774,0;10.6827,.0029,0;7.8992,-.0102,0;6.2345,2.0177,0;5.9268,2.9692,0;
Duplicates	CHEMBL5194291_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194291_p7.sdf