CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106645 (7028)

Formula C₇H₅BrN₂

MW 197.03

InChIKey UAGGUNDAQDTCFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.48418

PSA 49.81

MR 43.2614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.24213

PM7_Total_Energy_ev -1521.39556

PM7_Electronic_Energy_ev -6924.68863

PM7_Dipole_Debye 3.82529

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 179.83

PM7_COSMO_Volue_cubic_ang 178.05

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.1833275290734027

OPENEYE_Name 3-amino-4-bromo-benzonitrile

SMILES C(#N)c1ccc(c(c1)N)Br

Canonical_SMILES N#Cc1ccc(c(c1)N)Br

InChI 1/C7H5BrN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2

InChI_3D 1S/C7H5BrN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2

AuxInfo 1/0/N:2,3,4,1,5,7,6,10,8,9/rA:15nCCCCCCCNNBrHHHHH/rB:;d2;;s1s2d4;s4;s3d6;t1;s6;s7;s2;s3;s4;s9;s9;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL106645

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106645.sdf

Formula	C₇H₅BrN₂
MW	197.03
InChIKey	UAGGUNDAQDTCFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.48418
PSA	49.81
MR	43.2614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.24213
PM7_Total_Energy_ev	-1521.39556
PM7_Electronic_Energy_ev	-6924.68863
PM7_Dipole_Debye	3.82529
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	179.83
PM7_COSMO_Volue_cubic_ang	178.05
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.1833275290734027
OPENEYE_Name	3-amino-4-bromo-benzonitrile
SMILES	C(#N)c1ccc(c(c1)N)Br
Canonical_SMILES	N#Cc1ccc(c(c1)N)Br
InChI	1/C7H5BrN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
InChI_3D	1S/C7H5BrN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
AuxInfo	1/0/N:2,3,4,1,5,7,6,10,8,9/rA:15nCCCCCCCNNBrHHHHH/rB:;d2;;s1s2d4;s4;s3d6;t1;s6;s7;s2;s3;s4;s9;s9;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL106645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106645.sdf