CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111442 (12468)

Formula C₁₈H₁₂BrN₃O₂

MW 382.22

InChIKey XXZCQPXVPDUWAA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

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 3.08

logP 4.45678

PSA 67.17

MR 94.5717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.34337

PM7_Total_Energy_ev -3742.33554

PM7_Electronic_Energy_ev -27183.94544

PM7_Dipole_Debye 8.11414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 376.58

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 3.776654474086425

OPENEYE_Name 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

SMILES C(#N)c1cnc2cc3c(cc2c1Nc4cccc(c4)Br)OCCO3

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc1c(c2)OCCO1

InChI 1/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22)/f/h22H

InChI_3D 1S/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22)

AuxInfo 1/1/N:2,4,3,17,18,7,5,6,1,8,9,16,12,10,11,14,15,13,24,19,20,21,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;s17;t1;d8s11;s12s13;s14s17;s15s18;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;-.8634,4.2616,0;.0004,3.7578,0;-1.7347,3.7603,0;2.6012,.5067,0;2.6038,-1.5045,0;-.8694,2.2565,0;0,-1.0056,0;;1.7358,0,0;1.7371,-1.0056,0;.0019,2.7578,0;.8679,.5078,0;3.4735,.0022,0;3.4738,-1.0059,0;-1.7421,2.7552,0;5.2154,.0028,0;5.2158,-1.0053,0;-1.7349,.995,0;.8679,-1.5034,0;.8679,2.2578,0;4.3415,.5093,0;4.3422,-1.5069,0;-2.6088,2.2564,0;-.862,4.7616,0;.4338,4.0072,0;-2.1666,4.0122,0;2.5999,1.0067,0;2.6033,-2.0045,0;-.8686,1.7565,0;-.4327,-1.2562,0;5.3869,.4725,0;5.7078,-.0842,0;5.7082,-.9187,0;5.3861,-1.4754,0;1.3009,2.5078,0;

Duplicates CHEMBL111442

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111442.sdf

Formula	C₁₈H₁₂BrN₃O₂
MW	382.22
InChIKey	XXZCQPXVPDUWAA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
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	3.08
logP	4.45678
PSA	67.17
MR	94.5717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.34337
PM7_Total_Energy_ev	-3742.33554
PM7_Electronic_Energy_ev	-27183.94544
PM7_Dipole_Debye	8.11414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	376.58
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	3.776654474086425
OPENEYE_Name	9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILES	C(#N)c1cnc2cc3c(cc2c1Nc4cccc(c4)Br)OCCO3
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc1c(c2)OCCO1
InChI	1/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22)/f/h22H
InChI_3D	1S/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22)
AuxInfo	1/1/N:2,4,3,17,18,7,5,6,1,8,9,16,12,10,11,14,15,13,24,19,20,21,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;s17;t1;d8s11;s12s13;s14s17;s15s18;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;-.8634,4.2616,0;.0004,3.7578,0;-1.7347,3.7603,0;2.6012,.5067,0;2.6038,-1.5045,0;-.8694,2.2565,0;0,-1.0056,0;;1.7358,0,0;1.7371,-1.0056,0;.0019,2.7578,0;.8679,.5078,0;3.4735,.0022,0;3.4738,-1.0059,0;-1.7421,2.7552,0;5.2154,.0028,0;5.2158,-1.0053,0;-1.7349,.995,0;.8679,-1.5034,0;.8679,2.2578,0;4.3415,.5093,0;4.3422,-1.5069,0;-2.6088,2.2564,0;-.862,4.7616,0;.4338,4.0072,0;-2.1666,4.0122,0;2.5999,1.0067,0;2.6033,-2.0045,0;-.8686,1.7565,0;-.4327,-1.2562,0;5.3869,.4725,0;5.7078,-.0842,0;5.7082,-.9187,0;5.3861,-1.4754,0;1.3009,2.5078,0;
Duplicates	CHEMBL111442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111442.sdf