CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110062 (10850)

Formula C₁₇H₁₀BrN₃O₂

MW 368.19

InChIKey AVKRWJGYHFZIQI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

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 3.22

logP 4.41428

PSA 67.17

MR 89.7647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.67406

PM7_Total_Energy_ev -3591.94141

PM7_Electronic_Energy_ev -25264.64489

PM7_Dipole_Debye 5.81697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 320.5

PM7_COSMO_Volue_cubic_ang 358.07

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 4.108563521126761

OPENEYE_Name 8-(3-bromoanilino)-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile

SMILES C(#N)c1cnc2cc3c(cc2c1Nc4cccc(c4)Br)OCO3

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc1c(c2)OCO1

InChI 1/C17H10BrN3O2/c18-11-2-1-3-12(4-11)21-17-10(7-19)8-20-14-6-16-15(5-13(14)17)22-9-23-16/h1-6,8H,9H2,(H,20,21)/f/h21H

InChI_3D 1S/C17H10BrN3O2/c18-11-2-1-3-12(4-11)21-17-10(7-19)8-20-14-6-16-15(5-13(14)17)22-9-23-16/h1-6,8H,9H2,(H,20,21)

AuxInfo 1/1/N:2,4,3,7,5,6,1,8,17,9,16,12,10,11,14,15,13,23,18,19,20,21,22/F:m/rA:33nCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;t1;d8s11;s12s13;s14s17;s15s17;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s20;/rC:-.8675,1.5032,0;-.8634,5.2674,0;.0005,4.7636,0;-1.7346,4.766,0;2.6012,1.5124,0;2.6037,-.4989,0;-.8693,3.2622,0;;0,1.0057,0;1.7357,1.0057,0;1.7371,0,0;.0019,3.7635,0;.8679,1.5135,0;3.4726,1.0054,0;3.4722,-.0024,0;-1.742,3.7609,0;5.0234,.501,0;-1.7349,2.0007,0;.8679,-.4978,0;.8679,3.2635,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.6088,3.2622,0;-.8619,5.7674,0;.4339,5.0129,0;-2.1665,5.018,0;2.6005,2.0124,0;2.6029,-.9989,0;-.8686,2.7622,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;1.301,3.5135,0;

Duplicates CHEMBL110062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110062.sdf

Formula	C₁₇H₁₀BrN₃O₂
MW	368.19
InChIKey	AVKRWJGYHFZIQI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
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	3.22
logP	4.41428
PSA	67.17
MR	89.7647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.67406
PM7_Total_Energy_ev	-3591.94141
PM7_Electronic_Energy_ev	-25264.64489
PM7_Dipole_Debye	5.81697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	320.5
PM7_COSMO_Volue_cubic_ang	358.07
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	4.108563521126761
OPENEYE_Name	8-(3-bromoanilino)-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
SMILES	C(#N)c1cnc2cc3c(cc2c1Nc4cccc(c4)Br)OCO3
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc1c(c2)OCO1
InChI	1/C17H10BrN3O2/c18-11-2-1-3-12(4-11)21-17-10(7-19)8-20-14-6-16-15(5-13(14)17)22-9-23-16/h1-6,8H,9H2,(H,20,21)/f/h21H
InChI_3D	1S/C17H10BrN3O2/c18-11-2-1-3-12(4-11)21-17-10(7-19)8-20-14-6-16-15(5-13(14)17)22-9-23-16/h1-6,8H,9H2,(H,20,21)
AuxInfo	1/1/N:2,4,3,7,5,6,1,8,17,9,16,12,10,11,14,15,13,23,18,19,20,21,22/F:m/rA:33nCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;t1;d8s11;s12s13;s14s17;s15s17;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s20;/rC:-.8675,1.5032,0;-.8634,5.2674,0;.0005,4.7636,0;-1.7346,4.766,0;2.6012,1.5124,0;2.6037,-.4989,0;-.8693,3.2622,0;;0,1.0057,0;1.7357,1.0057,0;1.7371,0,0;.0019,3.7635,0;.8679,1.5135,0;3.4726,1.0054,0;3.4722,-.0024,0;-1.742,3.7609,0;5.0234,.501,0;-1.7349,2.0007,0;.8679,-.4978,0;.8679,3.2635,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.6088,3.2622,0;-.8619,5.7674,0;.4339,5.0129,0;-2.1665,5.018,0;2.6005,2.0124,0;2.6029,-.9989,0;-.8686,2.7622,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;1.301,3.5135,0;
Duplicates	CHEMBL110062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110062.sdf