CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112298_t0 (13468)

Formula C₁₇H₁₂N₄O₂

MW 304.31

InChIKey RAXUHLQDLCUOHY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.9134

PSA 79.52

MR 86.7302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.73038

PM7_Total_Energy_ev -3584.36176

PM7_Electronic_Energy_ev -25559.08377

PM7_Dipole_Debye 8.16148

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 306.28

PM7_COSMO_Volue_cubic_ang 335.44

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.6488634152585764

OPENEYE_Name 3-hydroxy-~{N}-(4-pyridyl)pyrido[1,2-a]benzimidazole-4-carboxamide

SMILES c1ccc2c(c1)nc3n2ccc(c3C(=O)Nc4ccncc4)O

Canonical_SMILES O=C(c1c(O)ccn2c1nc1c2cccc1)Nc1ccncc1

InChI 1/C17H12N4O2/c22-14-7-10-21-13-4-2-1-3-12(13)20-16(21)15(14)17(23)19-11-5-8-18-9-6-11/h1-10,22H,(H,18,19,23)/f/h19H

InChI_3D 1S/C17H12N4O2/c22-14-7-10-21-13-4-2-1-3-12(13)20-16(21)15(14)17(23)19-11-5-8-18-9-6-11/h1-10,22H,(H,18,19,23)

AuxInfo 1/1/N:1,2,3,4,5,6,13,7,8,14,11,9,10,16,15,12,17,18,21,19,20,23,22/E:(5,6)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;;;d13;s12;s13d15;s15;s7d8;s9d12;s10s12s14;s11s17;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s21;s23;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;3.5714,4.126,0;5.218,3.5792,0;3.8882,5.08,0;5.5348,4.5332,0;1.6566,.5296,0;1.9631,-.4291,0;4.2379,3.3804,0;3.2835,.528,0;4.6229,-.9863,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.5871,1.6839,0;4.8715,5.2884,0;2.4666,1.122,0;2.9631,-.4326,0;3.9227,2.4314,0;5.5665,1.8855,0;5.9234,.1734,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;3.0818,4.0245,0;5.5496,3.205,0;3.555,5.4527,0;6.0248,4.6325,0;4.954,-1.3609,0;3.4721,-1.6603,0;3.433,2.3306,0;6.0821,.6476,0;

Duplicates CHEMBL112298_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112298_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112298_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112298_t0.sdf

Formula	C₁₇H₁₂N₄O₂
MW	304.31
InChIKey	RAXUHLQDLCUOHY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.9134
PSA	79.52
MR	86.7302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.73038
PM7_Total_Energy_ev	-3584.36176
PM7_Electronic_Energy_ev	-25559.08377
PM7_Dipole_Debye	8.16148
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	306.28
PM7_COSMO_Volue_cubic_ang	335.44
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.6488634152585764
OPENEYE_Name	3-hydroxy-~{N}-(4-pyridyl)pyrido[1,2-a]benzimidazole-4-carboxamide
SMILES	c1ccc2c(c1)nc3n2ccc(c3C(=O)Nc4ccncc4)O
Canonical_SMILES	O=C(c1c(O)ccn2c1nc1c2cccc1)Nc1ccncc1
InChI	1/C17H12N4O2/c22-14-7-10-21-13-4-2-1-3-12(13)20-16(21)15(14)17(23)19-11-5-8-18-9-6-11/h1-10,22H,(H,18,19,23)/f/h19H
InChI_3D	1S/C17H12N4O2/c22-14-7-10-21-13-4-2-1-3-12(13)20-16(21)15(14)17(23)19-11-5-8-18-9-6-11/h1-10,22H,(H,18,19,23)
AuxInfo	1/1/N:1,2,3,4,5,6,13,7,8,14,11,9,10,16,15,12,17,18,21,19,20,23,22/E:(5,6)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;;;d13;s12;s13d15;s15;s7d8;s9d12;s10s12s14;s11s17;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s21;s23;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;3.5714,4.126,0;5.218,3.5792,0;3.8882,5.08,0;5.5348,4.5332,0;1.6566,.5296,0;1.9631,-.4291,0;4.2379,3.3804,0;3.2835,.528,0;4.6229,-.9863,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.5871,1.6839,0;4.8715,5.2884,0;2.4666,1.122,0;2.9631,-.4326,0;3.9227,2.4314,0;5.5665,1.8855,0;5.9234,.1734,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;3.0818,4.0245,0;5.5496,3.205,0;3.555,5.4527,0;6.0248,4.6325,0;4.954,-1.3609,0;3.4721,-1.6603,0;3.433,2.3306,0;6.0821,.6476,0;
Duplicates	CHEMBL112298_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112298_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112298_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112298_t0.sdf