CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192339 (2534713)

Formula C₇H₄BrNO

MW 198.02

InChIKey ZMSUVHHASUJZNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.5903

PSA 26.03

MR 41.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.90773

PM7_Total_Energy_ev -1616.11384

PM7_Electronic_Energy_ev -7299.40503

PM7_Dipole_Debye 2.23681

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 171.21

PM7_COSMO_Volue_cubic_ang 168.34

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 3.1577002692792484

OPENEYE_Name 2-bromo-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)Br

Canonical_SMILES Brc1nc2c(o1)cccc2

InChI 1/C7H4BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

InChI_3D 1S/C7H4BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCCNOBrHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;

Duplicates CHEMBL5192339

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192339.sdf

Formula	C₇H₄BrNO
MW	198.02
InChIKey	ZMSUVHHASUJZNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.5903
PSA	26.03
MR	41.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.90773
PM7_Total_Energy_ev	-1616.11384
PM7_Electronic_Energy_ev	-7299.40503
PM7_Dipole_Debye	2.23681
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	171.21
PM7_COSMO_Volue_cubic_ang	168.34
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	3.1577002692792484
OPENEYE_Name	2-bromo-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)Br
Canonical_SMILES	Brc1nc2c(o1)cccc2
InChI	1/C7H4BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChI_3D	1S/C7H4BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCCNOBrHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;
Duplicates	CHEMBL5192339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192339.sdf