CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194608 (107781)

Formula C₇H₅ClN₂

MW 152.58

InChIKey OREVCMGFYSUYPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 1.57

logP 2.37508

PSA 49.81

MR 40.5714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.97594

PM7_Total_Energy_ev -1566.05506

PM7_Electronic_Energy_ev -7044.72611

PM7_Dipole_Debye 5.93134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 175.23

PM7_COSMO_Volue_cubic_ang 172.38

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.9155759162303663

OPENEYE_Name 4-amino-3-chloro-benzonitrile

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

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

InChI 1/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2

InChI_3D 1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2

AuxInfo 1/0/N:2,3,4,1,5,7,6,10,8,9/rA:15nCCCCCCCNNClHHHHH/rB:;d2;;s1s2d4;s3;s4d6;t1;s6;s7;s2;s3;s4;s9;s9;/rC:1.7328,-.0038,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI194608

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194608.sdf

Formula	C₇H₅ClN₂
MW	152.58
InChIKey	OREVCMGFYSUYPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	1.57
logP	2.37508
PSA	49.81
MR	40.5714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.97594
PM7_Total_Energy_ev	-1566.05506
PM7_Electronic_Energy_ev	-7044.72611
PM7_Dipole_Debye	5.93134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	175.23
PM7_COSMO_Volue_cubic_ang	172.38
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.9155759162303663
OPENEYE_Name	4-amino-3-chloro-benzonitrile
SMILES	C(#N)c1ccc(c(c1)Cl)N
Canonical_SMILES	N#Cc1ccc(c(c1)Cl)N
InChI	1/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
InChI_3D	1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
AuxInfo	1/0/N:2,3,4,1,5,7,6,10,8,9/rA:15nCCCCCCCNNClHHHHH/rB:;d2;;s1s2d4;s3;s4d6;t1;s6;s7;s2;s3;s4;s9;s9;/rC:1.7328,-.0038,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI194608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194608.sdf