CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103930_t0 (4047)

Formula C₁₇H₁₆N₄O₂S

MW 340.4

InChIKey JLTAIFVDGZOKDK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.2304

PSA 118.87

MR 95.9395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.89525

PM7_Total_Energy_ev -3813.75969

PM7_Electronic_Energy_ev -27507.50091

PM7_Dipole_Debye 5.95373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 356.68

PM7_COSMO_Volue_cubic_ang 389.49

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 3.214794346648612

OPENEYE_Name 5-(hydroxymethyl)-2-methyl-4-[(~{E})-[(4-phenylthiazol-2-yl)hydrazono]methyl]pyridin-3-ol

SMILES c1ccc(cc1)c2csc(n2)NN=Cc3c(cnc(c3O)C)CO

Canonical_SMILES OCc1cnc(c(c1/C=N/Nc1scc(n1)c1ccccc1)O)C

InChI 1/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,22-23H,9H2,1H3,(H,20,21)/f/h21H

InChI_3D 1S/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,22-23H,9H2,1H3,(H,20,21)/b19-8+

AuxInfo 1/1/N:16,1,2,3,4,5,6,15,17,7,13,8,10,9,12,11,14,18,20,19,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;d9;d7s8;s11;;s9;s13;s10;s6d13;s12d14;w15;s14s20;s11;s17;s7s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s21;s22;s23;/rC:6.3124,-3.0221,0;5.9083,-3.9368,0;5.727,-2.2114,0;4.9087,-4.0419,0;4.7273,-2.3164,0;-.8675,1.5027,0;2.8174,-4.2022,0;4.3131,-3.2322,0;;-.8675,.4975,0;.8675,.4975,0;3.3185,-3.3368,0;.8675,1.5027,0;1.7321,-3,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;2.6475,-2.5935,0;.866,-1.5,0;.866,-2.5,0;1.7328,-.0038,0;-2.5981,-.505,0;1.838,-3.9988,0;6.8097,-2.9698,0;6.2028,-4.3409,0;5.931,-1.7549,0;4.7066,-4.4993,0;4.4346,-1.9111,0;-1.3012,1.7514,0;3.0215,-4.6586,0;-.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.433,-2.75,0;2.1662,.2456,0;-2.5974,-1.005,0;

Duplicates CHEMBL103930_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t0.sdf

Formula	C₁₇H₁₆N₄O₂S
MW	340.4
InChIKey	JLTAIFVDGZOKDK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.2304
PSA	118.87
MR	95.9395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.89525
PM7_Total_Energy_ev	-3813.75969
PM7_Electronic_Energy_ev	-27507.50091
PM7_Dipole_Debye	5.95373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	356.68
PM7_COSMO_Volue_cubic_ang	389.49
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	3.214794346648612
OPENEYE_Name	5-(hydroxymethyl)-2-methyl-4-[(~{E})-[(4-phenylthiazol-2-yl)hydrazono]methyl]pyridin-3-ol
SMILES	c1ccc(cc1)c2csc(n2)NN=Cc3c(cnc(c3O)C)CO
Canonical_SMILES	OCc1cnc(c(c1/C=N/Nc1scc(n1)c1ccccc1)O)C
InChI	1/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,22-23H,9H2,1H3,(H,20,21)/f/h21H
InChI_3D	1S/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,22-23H,9H2,1H3,(H,20,21)/b19-8+
AuxInfo	1/1/N:16,1,2,3,4,5,6,15,17,7,13,8,10,9,12,11,14,18,20,19,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;d9;d7s8;s11;;s9;s13;s10;s6d13;s12d14;w15;s14s20;s11;s17;s7s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s21;s22;s23;/rC:6.3124,-3.0221,0;5.9083,-3.9368,0;5.727,-2.2114,0;4.9087,-4.0419,0;4.7273,-2.3164,0;-.8675,1.5027,0;2.8174,-4.2022,0;4.3131,-3.2322,0;;-.8675,.4975,0;.8675,.4975,0;3.3185,-3.3368,0;.8675,1.5027,0;1.7321,-3,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;2.6475,-2.5935,0;.866,-1.5,0;.866,-2.5,0;1.7328,-.0038,0;-2.5981,-.505,0;1.838,-3.9988,0;6.8097,-2.9698,0;6.2028,-4.3409,0;5.931,-1.7549,0;4.7066,-4.4993,0;4.4346,-1.9111,0;-1.3012,1.7514,0;3.0215,-4.6586,0;-.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.433,-2.75,0;2.1662,.2456,0;-2.5974,-1.005,0;
Duplicates	CHEMBL103930_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t0.sdf