CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195487_p7 (2538211)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey ZOAMEXPISFPNAS-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.348

PSA 120.48

MR 139.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.00498

PM7_Total_Energy_ev -5531.78772

PM7_Electronic_Energy_ev -52973.71265

PM7_Dipole_Debye 21.37268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.724

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 503.86

PM7_COSMO_Volue_cubic_ang 609.92

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 7.724

PM7_Energy_Gap_ev 6.546

PM7_Global_Hardness_ev 3.273

PM7_Global_Softness_ev 0.30553009471432935

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.81825

PM7_Electrophilicity_ev 3.0264896119767797

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

SMILES c1cc(sc1)c2cc(c(cc2C)C[NH2+]C3CC(=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)[NH2+]Cc1cc(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/h28-29H

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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;1.0015,0,0;3.0051,.5871,0;3.4277,2.5473,0;-.3065,.9518,0;2.2648,1.2595,0;3.9615,.8964,0;2.4712,2.238,0;4.1777,1.8781,0;1.3133,.9518,0;8.8199,4.725,0;9.2821,3.8382,0;10.2813,3.798,0;5.0281,4.7975,0;8.7501,2.9914,0;7.8155,4.7655,0;7.7457,3.0319,0;7.2734,3.9191,0;4.7017,.2241,0;1.7281,2.9071,0;4.2899,5.472,0;10.3601,7.021,0;6.4537,7.8812,0;5.1291,2.1857,0;9.3835,7.2361,0;7.4303,7.6662,0;8.4069,7.4511,0;5.9814,5.0995,0;6.0806,2.4934,0;10.8158,4.6432,0;4.8131,3.8209,0;10.7461,2.9125,0;8.1919,6.4745,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8997,.0984,0;3.5309,3.0365,0;-.7821,1.1061,0;9.0878,5.1472,0;8.644,2.5028,0;9.2131,2.8025,0;7.3537,4.9571,0;7.8137,2.5365,0;6.8783,3.6126,0;4.3656,-.146,0;5.0379,.5942,0;5.0718,-.1121,0;2.0626,3.2787,0;1.3935,2.5355,0;1.3565,3.2416,0;3.9526,5.1029,0;4.6272,5.8411,0;3.9208,5.8093,0;10.4677,7.5093,0;10.2526,6.5327,0;10.8484,6.9135,0;6.3462,7.3929,0;6.5612,8.3695,0;5.9654,7.9887,0;5.283,1.71,0;4.9753,2.6615,0;9.276,6.7478,0;9.4911,7.7244,0;7.5378,8.1545,0;7.3228,7.1779,0;8.5145,7.9394,0;6.089,5.5878,0;5.9268,2.9692,0;6.2345,2.0177,0;

Duplicates CHEMBL5195487_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p7.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	ZOAMEXPISFPNAS-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.348
PSA	120.48
MR	139.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.00498
PM7_Total_Energy_ev	-5531.78772
PM7_Electronic_Energy_ev	-52973.71265
PM7_Dipole_Debye	21.37268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.724
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	503.86
PM7_COSMO_Volue_cubic_ang	609.92
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	7.724
PM7_Energy_Gap_ev	6.546
PM7_Global_Hardness_ev	3.273
PM7_Global_Softness_ev	0.30553009471432935
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.81825
PM7_Electrophilicity_ev	3.0264896119767797
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,5-dimethyl-4-(2-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cc(sc1)c2cc(c(cc2C)C[NH2+]C3CC(=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)[NH2+]Cc1cc(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/h28-29H
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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;1.0015,0,0;3.0051,.5871,0;3.4277,2.5473,0;-.3065,.9518,0;2.2648,1.2595,0;3.9615,.8964,0;2.4712,2.238,0;4.1777,1.8781,0;1.3133,.9518,0;8.8199,4.725,0;9.2821,3.8382,0;10.2813,3.798,0;5.0281,4.7975,0;8.7501,2.9914,0;7.8155,4.7655,0;7.7457,3.0319,0;7.2734,3.9191,0;4.7017,.2241,0;1.7281,2.9071,0;4.2899,5.472,0;10.3601,7.021,0;6.4537,7.8812,0;5.1291,2.1857,0;9.3835,7.2361,0;7.4303,7.6662,0;8.4069,7.4511,0;5.9814,5.0995,0;6.0806,2.4934,0;10.8158,4.6432,0;4.8131,3.8209,0;10.7461,2.9125,0;8.1919,6.4745,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8997,.0984,0;3.5309,3.0365,0;-.7821,1.1061,0;9.0878,5.1472,0;8.644,2.5028,0;9.2131,2.8025,0;7.3537,4.9571,0;7.8137,2.5365,0;6.8783,3.6126,0;4.3656,-.146,0;5.0379,.5942,0;5.0718,-.1121,0;2.0626,3.2787,0;1.3935,2.5355,0;1.3565,3.2416,0;3.9526,5.1029,0;4.6272,5.8411,0;3.9208,5.8093,0;10.4677,7.5093,0;10.2526,6.5327,0;10.8484,6.9135,0;6.3462,7.3929,0;6.5612,8.3695,0;5.9654,7.9887,0;5.283,1.71,0;4.9753,2.6615,0;9.276,6.7478,0;9.4911,7.7244,0;7.5378,8.1545,0;7.3228,7.1779,0;8.5145,7.9394,0;6.089,5.5878,0;5.9268,2.9692,0;6.2345,2.0177,0;
Duplicates	CHEMBL5195487_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195487_p7.sdf