CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102443 (2596)

Formula C₇H₆BrNO

MW 200.03

InChIKey DNPMOGQMEOPVNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.6592

PSA 29.96

MR 42.3015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.11488

PM7_Total_Energy_ev -1644.09805

PM7_Electronic_Energy_ev -7513.72587

PM7_Dipole_Debye 4.84945

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 180.78

PM7_COSMO_Volue_cubic_ang 180.3

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -5.666

PM7_Electronigativity_ev 5.666

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 3.613637550652859

OPENEYE_Name 2-bromo-1-(2-pyridyl)ethanone

SMILES c1ccnc(c1)C(=O)CBr

Canonical_SMILES BrCC(=O)c1ccccn1

InChI 1/C7H6BrNO/c8-5-7(10)6-3-1-2-4-9-6/h1-4H,5H2

InChI_3D 1S/C7H6BrNO/c8-5-7(10)6-3-1-2-4-9-6/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,10,8,9/rA:16nCCCCCCCNOBrHHHHHH/rB:d1;s1;s2;d3;s5;s6;d4s5;d6;s7;s1;s2;s3;s4;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;0,2.0104,0;2.5995,1.4976,0;1.7409,4.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2379,2.9987,0;1.2379,3.0016,0;

Duplicates CHEMBL102443

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102443.sdf

Formula	C₇H₆BrNO
MW	200.03
InChIKey	DNPMOGQMEOPVNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.6592
PSA	29.96
MR	42.3015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.11488
PM7_Total_Energy_ev	-1644.09805
PM7_Electronic_Energy_ev	-7513.72587
PM7_Dipole_Debye	4.84945
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	180.78
PM7_COSMO_Volue_cubic_ang	180.3
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-5.666
PM7_Electronigativity_ev	5.666
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	3.613637550652859
OPENEYE_Name	2-bromo-1-(2-pyridyl)ethanone
SMILES	c1ccnc(c1)C(=O)CBr
Canonical_SMILES	BrCC(=O)c1ccccn1
InChI	1/C7H6BrNO/c8-5-7(10)6-3-1-2-4-9-6/h1-4H,5H2
InChI_3D	1S/C7H6BrNO/c8-5-7(10)6-3-1-2-4-9-6/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,10,8,9/rA:16nCCCCCCCNOBrHHHHHH/rB:d1;s1;s2;d3;s5;s6;d4s5;d6;s7;s1;s2;s3;s4;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;0,2.0104,0;2.5995,1.4976,0;1.7409,4.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2379,2.9987,0;1.2379,3.0016,0;
Duplicates	CHEMBL102443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102443.sdf