CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192935_p0 (2535383)

Formula C₂₆H₃₄N₂O₄S

MW 470.63

InChIKey AICZKAYPDOZHJO-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

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 0

XLogP3 0

XLogP 3.94

logP 5.4567

PSA 115.9

MR 133.057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.23018

PM7_Total_Energy_ev -5383.18434

PM7_Electronic_Energy_ev -49957.61411

PM7_Dipole_Debye 5.60214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 495.83

PM7_COSMO_Volue_cubic_ang 597.51

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.6010001215953307

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

SMILES c1cc(c(cc1c2ccsc2)C)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(cc1C)c1ccsc1)C(=O)O)CC

InChI 1/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/t23-,24+,25+/m0/s1

AuxInfo 1/1/N:21,22,19,20,24,25,1,2,3,5,4,15,11,23,6,10,14,7,9,8,12,26,17,16,18,13,28,27,30,29,31,32,33/E:(1,2)(5,6)(30,31)/F:21,22,19,20,24,25,1,2,3,5,4,15,11,23,6,10,14,7,9,8,12,26,17,16,18,13,28,27,30,31,29,32,33/E:(1,2)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s10;s14;;;s9;s21;s22;s24s25;s14s18;s17s23;d13;d14;s13;s16s26;s5s6;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:2.5831,-.7078,0;3.1735,-1.515,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7649,-2.4334,0;1.7659,-2.5446,0;6.6117,-5.0469,0;6.6715,-4.0486,0;7.5671,-3.6038,0;3.4789,-5.9735,0;5.8401,-3.4929,0;5.7114,-5.4939,0;4.9398,-3.94,0;4.8709,-4.9428,0;1.3594,-3.4583,0;3.0805,-6.8908,0;8.3004,-7.3097,0;5.2944,-8.2914,0;3.3552,-3.2406,0;7.7053,-6.5061,0;6.098,-7.6963,0;6.9017,-7.1012,0;4.4725,-5.86,0;3.9456,-4.0477,0;8.4001,-4.1571,0;2.8838,-5.1699,0;7.6298,-2.6058,0;6.3066,-6.2976,0;.5008,1.5426,0;2.7864,-.251,0;3.6707,-1.4619,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;7.0286,-5.3229,0;5.5437,-3.0902,0;6.1855,-3.1314,0;5.3681,-5.8574,0;4.7995,-3.4601,0;4.3851,-4.8243,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;3.5391,-7.09,0;2.6219,-6.6915,0;2.8813,-7.3494,0;7.8986,-7.6073,0;8.7023,-7.0122,0;8.598,-7.7115,0;4.9968,-7.8896,0;5.592,-8.6933,0;4.8926,-8.589,0;3.7588,-2.9454,0;2.9517,-3.5357,0;7.4078,-6.1043,0;8.1071,-6.2085,0;6.3956,-8.0981,0;5.8005,-7.2945,0;7.1992,-7.503,0;4.77,-6.2618,0;3.7437,-4.5051,0;8.0776,-2.3834,0;

Duplicates CHEMBL5192935_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p0.sdf

Formula	C₂₆H₃₄N₂O₄S
MW	470.63
InChIKey	AICZKAYPDOZHJO-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
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	0
XLogP3	0
XLogP	3.94
logP	5.4567
PSA	115.9
MR	133.057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.23018
PM7_Total_Energy_ev	-5383.18434
PM7_Electronic_Energy_ev	-49957.61411
PM7_Dipole_Debye	5.60214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	495.83
PM7_COSMO_Volue_cubic_ang	597.51
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.6010001215953307
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[2-methyl-4-(3-thienyl)phenyl]methylamino]cyclohexene-1-carboxylic acid
SMILES	c1cc(c(cc1c2ccsc2)C)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(cc1C)c1ccsc1)C(=O)O)CC
InChI	1/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/t23-,24+,25+/m0/s1
AuxInfo	1/1/N:21,22,19,20,24,25,1,2,3,5,4,15,11,23,6,10,14,7,9,8,12,26,17,16,18,13,28,27,30,29,31,32,33/E:(1,2)(5,6)(30,31)/F:21,22,19,20,24,25,1,2,3,5,4,15,11,23,6,10,14,7,9,8,12,26,17,16,18,13,28,27,30,31,29,32,33/E:(1,2)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s10;s14;;;s9;s21;s22;s24s25;s14s18;s17s23;d13;d14;s13;s16s26;s5s6;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:2.5831,-.7078,0;3.1735,-1.515,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7649,-2.4334,0;1.7659,-2.5446,0;6.6117,-5.0469,0;6.6715,-4.0486,0;7.5671,-3.6038,0;3.4789,-5.9735,0;5.8401,-3.4929,0;5.7114,-5.4939,0;4.9398,-3.94,0;4.8709,-4.9428,0;1.3594,-3.4583,0;3.0805,-6.8908,0;8.3004,-7.3097,0;5.2944,-8.2914,0;3.3552,-3.2406,0;7.7053,-6.5061,0;6.098,-7.6963,0;6.9017,-7.1012,0;4.4725,-5.86,0;3.9456,-4.0477,0;8.4001,-4.1571,0;2.8838,-5.1699,0;7.6298,-2.6058,0;6.3066,-6.2976,0;.5008,1.5426,0;2.7864,-.251,0;3.6707,-1.4619,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;7.0286,-5.3229,0;5.5437,-3.0902,0;6.1855,-3.1314,0;5.3681,-5.8574,0;4.7995,-3.4601,0;4.3851,-4.8243,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;3.5391,-7.09,0;2.6219,-6.6915,0;2.8813,-7.3494,0;7.8986,-7.6073,0;8.7023,-7.0122,0;8.598,-7.7115,0;4.9968,-7.8896,0;5.592,-8.6933,0;4.8926,-8.589,0;3.7588,-2.9454,0;2.9517,-3.5357,0;7.4078,-6.1043,0;8.1071,-6.2085,0;6.3956,-8.0981,0;5.8005,-7.2945,0;7.1992,-7.503,0;4.77,-6.2618,0;3.7437,-4.5051,0;8.0776,-2.3834,0;
Duplicates	CHEMBL5192935_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p0.sdf