CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111883 (12977)

Formula C₁₈H₁₅N₃O₃

MW 321.33

InChIKey NNZHKRVNVFQTJY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.1264

PSA 87.38

MR 91.2075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.90358

PM7_Total_Energy_ev -3856.61253

PM7_Electronic_Energy_ev -28217.6224

PM7_Dipole_Debye 9.32344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 325.28

PM7_COSMO_Volue_cubic_ang 359.28

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 2.863387755102041

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

SMILES c1ccc2c(c1)nc3n2CCC(=C3C(=O)Nc4ccc(cc4)O)O

Canonical_SMILES Oc1ccc(cc1)NC(=O)C1=C(O)CCn2c1nc1c2cccc1

InChI 1/C18H15N3O3/c22-12-7-5-11(6-8-12)19-18(24)16-15(23)9-10-21-14-4-2-1-3-13(14)20-17(16)21/h1-8,22-23H,9-10H2,(H,19,24)/f/h19H

InChI_3D 1S/C18H15N3O3/c22-12-7-5-11(6-8-12)19-18(24)16-15(23)9-10-21-14-4-2-1-3-13(14)20-17(16)21/h1-8,22-23H,9-10H2,(H,19,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,18,11,12,9,10,15,14,13,16,21,19,20,23,24,22/E:(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;d14;s14;s15;s17;s9d13;s10s13s18;s11s16;d16;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s21;s23;s24;/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;4.8715,5.2884,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;4.5871,1.6839,0;4.6229,-.9863,0;3.631,-1.1862,0;2.4666,1.122,0;2.9631,-.4326,0;3.9227,2.4314,0;5.5665,1.8855,0;5.1867,6.2374,0;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;5.1174,-1.0602,0;4.6355,-1.4861,0;3.8138,-1.6516,0;3.2047,-1.4474,0;3.433,2.3306,0;4.8545,6.6111,0;6.0821,.6476,0;

Duplicates CHEMBL111883

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111883.sdf

Formula	C₁₈H₁₅N₃O₃
MW	321.33
InChIKey	NNZHKRVNVFQTJY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.1264
PSA	87.38
MR	91.2075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.90358
PM7_Total_Energy_ev	-3856.61253
PM7_Electronic_Energy_ev	-28217.6224
PM7_Dipole_Debye	9.32344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	325.28
PM7_COSMO_Volue_cubic_ang	359.28
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	2.863387755102041
OPENEYE_Name	3-hydroxy-~{N}-(4-hydroxyphenyl)-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxamide
SMILES	c1ccc2c(c1)nc3n2CCC(=C3C(=O)Nc4ccc(cc4)O)O
Canonical_SMILES	Oc1ccc(cc1)NC(=O)C1=C(O)CCn2c1nc1c2cccc1
InChI	1/C18H15N3O3/c22-12-7-5-11(6-8-12)19-18(24)16-15(23)9-10-21-14-4-2-1-3-13(14)20-17(16)21/h1-8,22-23H,9-10H2,(H,19,24)/f/h19H
InChI_3D	1S/C18H15N3O3/c22-12-7-5-11(6-8-12)19-18(24)16-15(23)9-10-21-14-4-2-1-3-13(14)20-17(16)21/h1-8,22-23H,9-10H2,(H,19,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,18,11,12,9,10,15,14,13,16,21,19,20,23,24,22/E:(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;d14;s14;s15;s17;s9d13;s10s13s18;s11s16;d16;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s21;s23;s24;/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;4.8715,5.2884,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;4.5871,1.6839,0;4.6229,-.9863,0;3.631,-1.1862,0;2.4666,1.122,0;2.9631,-.4326,0;3.9227,2.4314,0;5.5665,1.8855,0;5.1867,6.2374,0;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;5.1174,-1.0602,0;4.6355,-1.4861,0;3.8138,-1.6516,0;3.2047,-1.4474,0;3.433,2.3306,0;4.8545,6.6111,0;6.0821,.6476,0;
Duplicates	CHEMBL111883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111883.sdf