CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111383 (12393)

Formula C₁₈H₈BrN₃O

MW 362.18

InChIKey ASOVTXPXTGIJGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.1519

PSA 55.74

MR 91.4075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.12357

PM7_Total_Energy_ev -3393.05131

PM7_Electronic_Energy_ev -24450.45228

PM7_Dipole_Debye 5.59917

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -2.191

PM7_COSMO_Area_square_ang 294.96

PM7_COSMO_Volue_cubic_ang 337.16

PM7_Electron_Affinity_ev 2.191

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 7.136

PM7_Global_Hardness_ev 3.568

PM7_Global_Softness_ev 0.2802690582959641

PM7_Chemical_Potential_ev -5.759

PM7_Electronigativity_ev 5.759

PM7_Back_Donation_Energy_ev -0.892

PM7_Electrophilicity_ev 4.647713144618834

OPENEYE_Name 3-bromo-6,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one

SMILES c1ccc2c(c1)c3ccnc4c3c(n2)-c5c(ccnc5C4=O)Br

Canonical_SMILES Brc1ccnc2c1c1nc3ccccc3c3c1c(C2=O)ncc3

InChI 1/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H

InChI_3D 1S/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,23,19,20,21,22/rA:31nCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11s12;s11;s12;s16s17;s7d16;s8d17;s13d15;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:5.2556,4.0941,0;4.3727,4.5991,0;5.2592,3.0689,0;3.494,4.0896,0;5.2514,1.0465,0;-.008,1.0179,0;5.2584,.0391,0;;4.3749,2.5587,0;4.378,1.5454,0;3.5029,1.0386,0;1.7465,1.0263,0;3.4925,3.0684,0;.868,1.5286,0;2.618,1.5412,0;3.5149,.0238,0;1.7495,.0122,0;2.6343,-.4904,0;4.3822,-.4739,0;.8792,-.4977,0;2.6127,2.5591,0;2.6403,-1.4904,0;.8638,2.5286,0;5.6877,4.3457,0;4.3712,5.0991,0;5.6926,2.8196,0;3.0609,4.3395,0;5.683,1.299,0;-.4425,1.2653,0;5.693,-.2081,0;-.431,-.2535,0;

Duplicates CHEMBL111383

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111383.sdf

Formula	C₁₈H₈BrN₃O
MW	362.18
InChIKey	ASOVTXPXTGIJGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.1519
PSA	55.74
MR	91.4075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.12357
PM7_Total_Energy_ev	-3393.05131
PM7_Electronic_Energy_ev	-24450.45228
PM7_Dipole_Debye	5.59917
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-2.191
PM7_COSMO_Area_square_ang	294.96
PM7_COSMO_Volue_cubic_ang	337.16
PM7_Electron_Affinity_ev	2.191
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	7.136
PM7_Global_Hardness_ev	3.568
PM7_Global_Softness_ev	0.2802690582959641
PM7_Chemical_Potential_ev	-5.759
PM7_Electronigativity_ev	5.759
PM7_Back_Donation_Energy_ev	-0.892
PM7_Electrophilicity_ev	4.647713144618834
OPENEYE_Name	3-bromo-6,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
SMILES	c1ccc2c(c1)c3ccnc4c3c(n2)-c5c(ccnc5C4=O)Br
Canonical_SMILES	Brc1ccnc2c1c1nc3ccccc3c3c1c(C2=O)ncc3
InChI	1/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H
InChI_3D	1S/C18H8BrN3O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,23,19,20,21,22/rA:31nCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11s12;s11;s12;s16s17;s7d16;s8d17;s13d15;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:5.2556,4.0941,0;4.3727,4.5991,0;5.2592,3.0689,0;3.494,4.0896,0;5.2514,1.0465,0;-.008,1.0179,0;5.2584,.0391,0;;4.3749,2.5587,0;4.378,1.5454,0;3.5029,1.0386,0;1.7465,1.0263,0;3.4925,3.0684,0;.868,1.5286,0;2.618,1.5412,0;3.5149,.0238,0;1.7495,.0122,0;2.6343,-.4904,0;4.3822,-.4739,0;.8792,-.4977,0;2.6127,2.5591,0;2.6403,-1.4904,0;.8638,2.5286,0;5.6877,4.3457,0;4.3712,5.0991,0;5.6926,2.8196,0;3.0609,4.3395,0;5.683,1.299,0;-.4425,1.2653,0;5.693,-.2081,0;-.431,-.2535,0;
Duplicates	CHEMBL111383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111383.sdf