CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34401 (10928)

Formula C₇H₇Cl

MW 126.59

InChIKey NPDACUSDTOMAMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.6484

PSA 0

MR 36.418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.91103

PM7_Total_Energy_ev -1221.27349

PM7_Electronic_Energy_ev -5323.44827

PM7_Dipole_Debye 2.75143

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 157.85

PM7_COSMO_Volue_cubic_ang 152.11

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 2.4996682342881575

OPENEYE_Name 1-chloro-4-methyl-benzene

SMILES c1cc(ccc1C)Cl

Canonical_SMILES Cc1ccc(cc1)Cl

InChI 1/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

InChI_3D 1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:15nCCCCCCCClHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;

Duplicates ChEBI34401

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34401.sdf

Formula	C₇H₇Cl
MW	126.59
InChIKey	NPDACUSDTOMAMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.6484
PSA	0
MR	36.418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.91103
PM7_Total_Energy_ev	-1221.27349
PM7_Electronic_Energy_ev	-5323.44827
PM7_Dipole_Debye	2.75143
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	157.85
PM7_COSMO_Volue_cubic_ang	152.11
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	2.4996682342881575
OPENEYE_Name	1-chloro-4-methyl-benzene
SMILES	c1cc(ccc1C)Cl
Canonical_SMILES	Cc1ccc(cc1)Cl
InChI	1/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChI_3D	1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:15nCCCCCCCClHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;
Duplicates	ChEBI34401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34401.sdf