CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112155_t0 (13302)

Formula C₁₉H₁₇N₃O₂

MW 319.36

InChIKey NVVBUPGBVLWQAY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.2431

PSA 59.91

MR 95.0667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.83582

PM7_Total_Energy_ev -3711.64856

PM7_Electronic_Energy_ev -28039.5679

PM7_Dipole_Debye 3.16444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 331.97

PM7_COSMO_Volue_cubic_ang 371.38

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 3.1028546637744037

OPENEYE_Name 8-methoxy-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]benzo[h]isoquinolin-1-one

SMILES c1cc2c(c3c1cc(cc3)OC)c(=O)n(cc2)Cc4c(nc[nH]4)C

Canonical_SMILES COc1ccc2c(c1)ccc1c2c(=O)n(cc1)Cc1[nH]cnc1C

InChI 1/C19H17N3O2/c1-12-17(21-11-20-12)10-22-8-7-13-3-4-14-9-15(24-2)5-6-16(14)18(13)19(22)23/h3-9,11H,10H2,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C19H17N3O2/c1-12-17(21-11-20-12)10-22-8-7-13-3-4-14-9-15(24-2)5-6-16(14)18(13)19(22)23/h3-9,11H,10H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,3,1,4,2,14,15,5,19,6,12,9,7,11,8,13,10,16,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2d7;s3;s8d9;s4d5;;d12;s9;d14;s10;s12;;s13;d6s12;s6s13;s15s16s19;d16;s11s18;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.0203,1.7335,0;1.5058,-.8814,0;3.0288,1.7326,0;.4981,-.8737,0;.5098,.866,0;5.8564,-4.2245,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;;6.5201,-2.7447,0;5.5256,-2.6391,0;4.5383,.8534,0;5.0414,-.0275,0;3.5212,-.8973,0;7.191,-2.0032,0;-1.506,-.8556,0;5.0292,-1.771,0;6.7246,-3.725,0;5.1123,-3.5499,0;4.5328,-.9029,0;3.0176,-1.7612,0;-1,.007,0;1.7717,2.1673,0;1.754,-1.3155,0;3.2806,2.1646,0;.2453,-1.3051,0;.2628,1.3007,0;5.803,-4.7217,0;4.7889,1.2861,0;5.5414,-.0294,0;7.5618,-2.3386,0;6.8202,-1.6677,0;7.5265,-1.6324,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;4.5952,-2.0192,0;5.4633,-1.5228,0;4.6226,-3.6513,0;

Duplicates CHEMBL112155_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112155_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112155_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112155_t0.sdf

Formula	C₁₉H₁₇N₃O₂
MW	319.36
InChIKey	NVVBUPGBVLWQAY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.2431
PSA	59.91
MR	95.0667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.83582
PM7_Total_Energy_ev	-3711.64856
PM7_Electronic_Energy_ev	-28039.5679
PM7_Dipole_Debye	3.16444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	331.97
PM7_COSMO_Volue_cubic_ang	371.38
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	3.1028546637744037
OPENEYE_Name	8-methoxy-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]benzo[h]isoquinolin-1-one
SMILES	c1cc2c(c3c1cc(cc3)OC)c(=O)n(cc2)Cc4c(nc[nH]4)C
Canonical_SMILES	COc1ccc2c(c1)ccc1c2c(=O)n(cc1)Cc1[nH]cnc1C
InChI	1/C19H17N3O2/c1-12-17(21-11-20-12)10-22-8-7-13-3-4-14-9-15(24-2)5-6-16(14)18(13)19(22)23/h3-9,11H,10H2,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C19H17N3O2/c1-12-17(21-11-20-12)10-22-8-7-13-3-4-14-9-15(24-2)5-6-16(14)18(13)19(22)23/h3-9,11H,10H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,3,1,4,2,14,15,5,19,6,12,9,7,11,8,13,10,16,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2d7;s3;s8d9;s4d5;;d12;s9;d14;s10;s12;;s13;d6s12;s6s13;s15s16s19;d16;s11s18;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.0203,1.7335,0;1.5058,-.8814,0;3.0288,1.7326,0;.4981,-.8737,0;.5098,.866,0;5.8564,-4.2245,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;;6.5201,-2.7447,0;5.5256,-2.6391,0;4.5383,.8534,0;5.0414,-.0275,0;3.5212,-.8973,0;7.191,-2.0032,0;-1.506,-.8556,0;5.0292,-1.771,0;6.7246,-3.725,0;5.1123,-3.5499,0;4.5328,-.9029,0;3.0176,-1.7612,0;-1,.007,0;1.7717,2.1673,0;1.754,-1.3155,0;3.2806,2.1646,0;.2453,-1.3051,0;.2628,1.3007,0;5.803,-4.7217,0;4.7889,1.2861,0;5.5414,-.0294,0;7.5618,-2.3386,0;6.8202,-1.6677,0;7.5265,-1.6324,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;4.5952,-2.0192,0;5.4633,-1.5228,0;4.6226,-3.6513,0;
Duplicates	CHEMBL112155_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112155_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112155_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112155_t0.sdf