CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111239_s0_t0 (12220)

Formula C₂₂H₂₉NO₃S

MW 387.54

InChIKey VEVWYPYUJPDRTJ-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 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.2

PSA 84.19

MR 118.702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.97734

PM7_Total_Energy_ev -4342.23974

PM7_Electronic_Energy_ev -38546.28425

PM7_Dipole_Debye 3.25421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 410.1

PM7_COSMO_Volue_cubic_ang 491.18

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.8925253295425173

OPENEYE_Name ethyl (4~{S},5~{Z})-4-ethyl-5-[ethylsulfanyl(hydroxy)methylene]-2-phenyl-6-propyl-4~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)C2=C(C(C(=C(O)SCC)C(=N2)CCC)CC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(N=C(/C(=C(SCC)/O)/[C@H]1CC)CCC)c1ccccc1

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/h9-11,13-14,16,25H,5-8,12H2,1-4H3

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/h9-11,13-14,16,25H,5-8,12H2,1-4H3/b22-18-/t16-/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;d7;;s9;s8;w9;s8s9;;;;;s10;s13s14;s15s18;s16;s17;s7d10;d11;s12;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;.3569,-1.9837,0;3.47,2.995,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;1.735,2.0001,0;1.1236,-1.3417,0;2.6025,2.4976,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-.321,-.3833,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.4863,2.4339,0;1.9837,1.5664,0;1.5069,-1.0206,0;1.4446,-1.725,0;2.8512,2.0638,0;2.3538,2.9313,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;

Duplicates CHEMBL111239_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t0.sdf

Formula	C₂₂H₂₉NO₃S
MW	387.54
InChIKey	VEVWYPYUJPDRTJ-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	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.2
PSA	84.19
MR	118.702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.97734
PM7_Total_Energy_ev	-4342.23974
PM7_Electronic_Energy_ev	-38546.28425
PM7_Dipole_Debye	3.25421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	410.1
PM7_COSMO_Volue_cubic_ang	491.18
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.8925253295425173
OPENEYE_Name	ethyl (4~{S},5~{Z})-4-ethyl-5-[ethylsulfanyl(hydroxy)methylene]-2-phenyl-6-propyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=C(C(C(=C(O)SCC)C(=N2)CCC)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(N=C(/C(=C(SCC)/O)/[C@H]1CC)CCC)c1ccccc1
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/h9-11,13-14,16,25H,5-8,12H2,1-4H3
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/h9-11,13-14,16,25H,5-8,12H2,1-4H3/b22-18-/t16-/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;d7;;s9;s8;w9;s8s9;;;;;s10;s13s14;s15s18;s16;s17;s7d10;d11;s12;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;.3569,-1.9837,0;3.47,2.995,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;1.735,2.0001,0;1.1236,-1.3417,0;2.6025,2.4976,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-.321,-.3833,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.4863,2.4339,0;1.9837,1.5664,0;1.5069,-1.0206,0;1.4446,-1.725,0;2.8512,2.0638,0;2.3538,2.9313,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;
Duplicates	CHEMBL111239_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111239_s0_t0.sdf