CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191374_p0 (2533689)

Formula C₂₆H₃₄N₂O₅S

MW 486.63

InChIKey AEQWUSSTTYLLFR-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.1569

PSA 125.13

MR 134.583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.11562

PM7_Total_Energy_ev -5678.05273

PM7_Electronic_Energy_ev -53234.42168

PM7_Dipole_Debye 7.12912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 497.59

PM7_COSMO_Volue_cubic_ang 605.77

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.876620087869173

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

SMILES c1cc(sc1)c2ccc(c(c2)OC)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(cc1OC)c1cccs1)C(=O)O)CC

InChI 1/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/t21-,23+,25+/m0/s1

AuxInfo 1/1/N:20,21,19,22,24,25,1,4,2,3,6,15,5,11,23,14,7,8,12,26,17,9,16,10,18,13,28,27,30,29,31,32,33,34/E:(1,2)(5,6)(30,31)/F:20,21,19,22,24,25,1,4,2,3,6,15,5,11,23,14,7,8,12,26,17,9,16,10,18,13,28,27,30,31,29,32,33,34/E:(1,2)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4s7;;d11;s12;;s12;s11;s15;s16s17;s14;;;;s8;s20;s21;s24s25;s14s18;s17s23;d13;d14;s13;s9s22;s16s26;s6s10;s1;s2;s3;s4;s5;s6;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:;2.4755,2.2371,0;3.4257,2.5489,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;4.1727,1.8763,0;3.9696,.8919,0;1.3133,.9518,0;7.8475,4.7266,0;6.9167,5.0921,0;6.7707,6.0814,0;8.322,.9639,0;6.1311,4.4733,0;7.9943,3.7322,0;6.2779,3.4788,0;7.2103,3.1033,0;9.071,.3015,0;10.5258,2.4706,0;9.2559,6.2637,0;4.5049,-.7553,0;5.1228,2.1882,0;10.2083,3.4189,0;9.5734,5.3154,0;9.8909,4.3671,0;8.5212,1.9439,0;6.073,2.5001,0;7.5544,6.7025,0;7.3737,.6465,0;5.8409,6.4496,0;4.7128,.2228,0;8.9426,4.0497,0;.5008,1.5426,0;-.2944,-.4041,0;2.1039,2.5716,0;3.5289,3.0381,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;8.2389,5.0377,0;5.6565,4.3159,0;5.8942,4.9135,0;8.2339,3.2933,0;5.7782,3.4938,0;6.9474,2.6779,0;8.7398,-.0731,0;9.4023,.676,0;9.4456,-.0298,0;10.9999,2.6293,0;10.0517,2.3119,0;10.6845,1.9965,0;9.7301,6.4224,0;8.7818,6.1049,0;9.0972,6.7378,0;4.0158,-.6514,0;4.994,-.8593,0;4.401,-1.2444,0;5.2788,1.7131,0;4.9669,2.6633,0;9.7342,3.2601,0;10.6825,3.5776,0;10.0475,5.4741,0;9.0993,5.1567,0;10.365,4.5259,0;8.9953,2.1026,0;6.4455,2.1666,0;5.7679,6.9442,0;

Duplicates CHEMBL5191374_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p0.sdf

Formula	C₂₆H₃₄N₂O₅S
MW	486.63
InChIKey	AEQWUSSTTYLLFR-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.1569
PSA	125.13
MR	134.583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.11562
PM7_Total_Energy_ev	-5678.05273
PM7_Electronic_Energy_ev	-53234.42168
PM7_Dipole_Debye	7.12912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	497.59
PM7_COSMO_Volue_cubic_ang	605.77
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.876620087869173
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[2-methoxy-4-(2-thienyl)phenyl]methylamino]cyclohexene-1-carboxylic acid
SMILES	c1cc(sc1)c2ccc(c(c2)OC)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(cc1OC)c1cccs1)C(=O)O)CC
InChI	1/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/t21-,23+,25+/m0/s1
AuxInfo	1/1/N:20,21,19,22,24,25,1,4,2,3,6,15,5,11,23,14,7,8,12,26,17,9,16,10,18,13,28,27,30,29,31,32,33,34/E:(1,2)(5,6)(30,31)/F:20,21,19,22,24,25,1,4,2,3,6,15,5,11,23,14,7,8,12,26,17,9,16,10,18,13,28,27,30,31,29,32,33,34/E:(1,2)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4s7;;d11;s12;;s12;s11;s15;s16s17;s14;;;;s8;s20;s21;s24s25;s14s18;s17s23;d13;d14;s13;s9s22;s16s26;s6s10;s1;s2;s3;s4;s5;s6;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:;2.4755,2.2371,0;3.4257,2.5489,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;4.1727,1.8763,0;3.9696,.8919,0;1.3133,.9518,0;7.8475,4.7266,0;6.9167,5.0921,0;6.7707,6.0814,0;8.322,.9639,0;6.1311,4.4733,0;7.9943,3.7322,0;6.2779,3.4788,0;7.2103,3.1033,0;9.071,.3015,0;10.5258,2.4706,0;9.2559,6.2637,0;4.5049,-.7553,0;5.1228,2.1882,0;10.2083,3.4189,0;9.5734,5.3154,0;9.8909,4.3671,0;8.5212,1.9439,0;6.073,2.5001,0;7.5544,6.7025,0;7.3737,.6465,0;5.8409,6.4496,0;4.7128,.2228,0;8.9426,4.0497,0;.5008,1.5426,0;-.2944,-.4041,0;2.1039,2.5716,0;3.5289,3.0381,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;8.2389,5.0377,0;5.6565,4.3159,0;5.8942,4.9135,0;8.2339,3.2933,0;5.7782,3.4938,0;6.9474,2.6779,0;8.7398,-.0731,0;9.4023,.676,0;9.4456,-.0298,0;10.9999,2.6293,0;10.0517,2.3119,0;10.6845,1.9965,0;9.7301,6.4224,0;8.7818,6.1049,0;9.0972,6.7378,0;4.0158,-.6514,0;4.994,-.8593,0;4.401,-1.2444,0;5.2788,1.7131,0;4.9669,2.6633,0;9.7342,3.2601,0;10.6825,3.5776,0;10.0475,5.4741,0;9.0993,5.1567,0;10.365,4.5259,0;8.9953,2.1026,0;6.4455,2.1666,0;5.7679,6.9442,0;
Duplicates	CHEMBL5191374_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p0.sdf