CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111239_s0_t1 (12221)

Formula C₂₂H₂₉NO₃S

MW 387.54

InChIKey KPOYDKLFDYOLSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.3202

PSA 81.03

MR 117.012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.09541

PM7_Total_Energy_ev -4342.43101

PM7_Electronic_Energy_ev -39489.42193

PM7_Dipole_Debye 1.78853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 394.84

PM7_COSMO_Volue_cubic_ang 498.55

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.675069859615152

OPENEYE_Name ethyl (3~{S},4~{S},5~{R},6~{Z})-4-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-6-propylidene-4,5-dihydro-3~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)C2=NC(=CCC)C(C(C2C(=O)OCC)CC)C(=O)SCC

Canonical_SMILES CCOC(=O)[C@H]1[C@H](CC)[C@@H](C(=O)SCC)/C(=C/CC)/N=C1c1ccccc1

InChI 1/C22H29NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-14,16,18-19H,5-8H2,1-4H3

InChI_3D 1S/C22H29NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-14,16,18-19H,5-8H2,1-4H3/b17-12-/t16-,18-,19+/m1/s1

AuxInfo 1/0/N:15,14,16,17,20,19,21,22,1,2,3,18,4,5,6,13,10,9,8,7,11,12,23,24,25,26,27/E:(10,11)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s8;s9;s8s9;;;;;w10;s13s14;s15s18;s16;s17;d7s10;d11;d12;s11s21;s12s22;s1;s2;s3;s4;s5;s8;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;;1.7656,-2.1083,0;.738,3.0031,0;-1.499,-3.7936,0;4.0918,.9268,0;1.735,2.0001,0;1.1236,-1.3417,0;1.7379,3.0001,0;-1.1588,-2.8533,0;3.9191,1.9118,0;0,2.0104,0;-2.4473,-1.3237,0;3.2333,.0331,0;-.8186,-1.9129,0;2.9341,1.7391,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;.7365,2.5031,0;.238,3.0046,0;.7394,3.5031,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-1.6691,-4.2638,0;3.5993,.8405,0;4.5843,1.0131,0;4.1782,.4343,0;2.1673,1.7489,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.2379,2.9987,0;1.7394,3.5001,0;-.6886,-3.0234,0;-1.629,-2.6832,0;3.8328,2.4043,0;4.4116,1.9981,0;

Duplicates CHEMBL111239_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t1.sdf

Formula	C₂₂H₂₉NO₃S
MW	387.54
InChIKey	KPOYDKLFDYOLSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.3202
PSA	81.03
MR	117.012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.09541
PM7_Total_Energy_ev	-4342.43101
PM7_Electronic_Energy_ev	-39489.42193
PM7_Dipole_Debye	1.78853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	394.84
PM7_COSMO_Volue_cubic_ang	498.55
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.675069859615152
OPENEYE_Name	ethyl (3~{S},4~{S},5~{R},6~{Z})-4-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-6-propylidene-4,5-dihydro-3~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=NC(=CCC)C(C(C2C(=O)OCC)CC)C(=O)SCC
Canonical_SMILES	CCOC(=O)[C@H]1[C@H](CC)[C@@H](C(=O)SCC)/C(=C/CC)/N=C1c1ccccc1
InChI	1/C22H29NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-14,16,18-19H,5-8H2,1-4H3
InChI_3D	1S/C22H29NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-14,16,18-19H,5-8H2,1-4H3/b17-12-/t16-,18-,19+/m1/s1
AuxInfo	1/0/N:15,14,16,17,20,19,21,22,1,2,3,18,4,5,6,13,10,9,8,7,11,12,23,24,25,26,27/E:(10,11)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s8;s9;s8s9;;;;;w10;s13s14;s15s18;s16;s17;d7s10;d11;d12;s11s21;s12s22;s1;s2;s3;s4;s5;s8;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;;1.7656,-2.1083,0;.738,3.0031,0;-1.499,-3.7936,0;4.0918,.9268,0;1.735,2.0001,0;1.1236,-1.3417,0;1.7379,3.0001,0;-1.1588,-2.8533,0;3.9191,1.9118,0;0,2.0104,0;-2.4473,-1.3237,0;3.2333,.0331,0;-.8186,-1.9129,0;2.9341,1.7391,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;.7365,2.5031,0;.238,3.0046,0;.7394,3.5031,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-1.6691,-4.2638,0;3.5993,.8405,0;4.5843,1.0131,0;4.1782,.4343,0;2.1673,1.7489,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.2379,2.9987,0;1.7394,3.5001,0;-.6886,-3.0234,0;-1.629,-2.6832,0;3.8328,2.4043,0;4.4116,1.9981,0;
Duplicates	CHEMBL111239_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t1.sdf