CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110474 (11320)

Formula C₁₈H₁₅N₃OS

MW 321.4

InChIKey PQYDWKVHOGZUFK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.8098

PSA 78.92

MR 94.3817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.70753

PM7_Total_Energy_ev -3443.08147

PM7_Electronic_Energy_ev -25005.70488

PM7_Dipole_Debye 8.73436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 333.38

PM7_COSMO_Volue_cubic_ang 373.13

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.42134626266614

OPENEYE_Name 3-(benzothiophen-2-yl)-1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]pyridin-2-one

SMILES c1ccc2c(c1)cc(s2)c3cccn(c3=O)Cc4c([nH]cn4)C

Canonical_SMILES Cc1[nH]cnc1Cn1cccc(c1=O)c1cc2c(s1)cccc2

InChI 1/C18H15N3OS/c1-12-15(20-11-19-12)10-21-8-4-6-14(18(21)22)17-9-13-5-2-3-7-16(13)23-17/h2-9,11H,10H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H15N3OS/c1-12-15(20-11-19-12)10-21-8-4-6-14(18(21)22)17-9-13-5-2-3-7-16(13)23-17/h2-9,11H,10H2,1H3,(H,19,20)

AuxInfo 1/1/N:17,1,2,12,3,13,4,14,5,18,6,11,7,15,10,8,9,16,20,19,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5;;d10;;s12;d12;s9d13;s15;s11;s10;d6s10;s6s11;s14s16s18;d16;s8s9;s1;s2;s3;s4;s5;s6;s12;s13;s14;s17;s17;s17;s18;s18;s20;/rC:4.8277,-1.2163,0;4.3235,-2.0866,0;4.3262,-.3505,0;3.3178,-2.091,0;2.6535,.4045,0;-.5008,5.553,0;3.3262,-.345,0;2.8214,-1.2163,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;1.735,2.0001,0;1.8367,-1.0054,0;5.3277,-1.2164,0;4.5741,-2.5193,0;4.5771,.082,0;3.0671,-2.5237,0;2.7582,.8934,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;

Duplicates CHEMBL110474

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110474.sdf

Formula	C₁₈H₁₅N₃OS
MW	321.4
InChIKey	PQYDWKVHOGZUFK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.8098
PSA	78.92
MR	94.3817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.70753
PM7_Total_Energy_ev	-3443.08147
PM7_Electronic_Energy_ev	-25005.70488
PM7_Dipole_Debye	8.73436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	333.38
PM7_COSMO_Volue_cubic_ang	373.13
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.42134626266614
OPENEYE_Name	3-(benzothiophen-2-yl)-1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]pyridin-2-one
SMILES	c1ccc2c(c1)cc(s2)c3cccn(c3=O)Cc4c([nH]cn4)C
Canonical_SMILES	Cc1[nH]cnc1Cn1cccc(c1=O)c1cc2c(s1)cccc2
InChI	1/C18H15N3OS/c1-12-15(20-11-19-12)10-21-8-4-6-14(18(21)22)17-9-13-5-2-3-7-16(13)23-17/h2-9,11H,10H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H15N3OS/c1-12-15(20-11-19-12)10-21-8-4-6-14(18(21)22)17-9-13-5-2-3-7-16(13)23-17/h2-9,11H,10H2,1H3,(H,19,20)
AuxInfo	1/1/N:17,1,2,12,3,13,4,14,5,18,6,11,7,15,10,8,9,16,20,19,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5;;d10;;s12;d12;s9d13;s15;s11;s10;d6s10;s6s11;s14s16s18;d16;s8s9;s1;s2;s3;s4;s5;s6;s12;s13;s14;s17;s17;s17;s18;s18;s20;/rC:4.8277,-1.2163,0;4.3235,-2.0866,0;4.3262,-.3505,0;3.3178,-2.091,0;2.6535,.4045,0;-.5008,5.553,0;3.3262,-.345,0;2.8214,-1.2163,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;1.735,2.0001,0;1.8367,-1.0054,0;5.3277,-1.2164,0;4.5741,-2.5193,0;4.5771,.082,0;3.0671,-2.5237,0;2.7582,.8934,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;
Duplicates	CHEMBL110474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110474.sdf