CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37824 (12171)

Formula C₇H₈ClN

MW 141.6

InChIKey RQKFYFNZSHWXAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.8118

PSA 26.02

MR 40.8224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.95142

PM7_Total_Energy_ev -1421.19832

PM7_Electronic_Energy_ev -6645.52663

PM7_Dipole_Debye 3.01934

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 169.09

PM7_COSMO_Volue_cubic_ang 167.34

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.168252318392581

OPENEYE_Name 3-chloro-4-methyl-aniline

SMILES c1cc(cc(c1C)Cl)N

Canonical_SMILES Nc1ccc(c(c1)Cl)C

InChI 1/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3

InChI_3D 1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,9,8/rA:17nCCCCCCCNClHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI37824

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37824.sdf

Formula	C₇H₈ClN
MW	141.6
InChIKey	RQKFYFNZSHWXAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.8118
PSA	26.02
MR	40.8224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.95142
PM7_Total_Energy_ev	-1421.19832
PM7_Electronic_Energy_ev	-6645.52663
PM7_Dipole_Debye	3.01934
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	169.09
PM7_COSMO_Volue_cubic_ang	167.34
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.168252318392581
OPENEYE_Name	3-chloro-4-methyl-aniline
SMILES	c1cc(cc(c1C)Cl)N
Canonical_SMILES	Nc1ccc(c(c1)Cl)C
InChI	1/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
InChI_3D	1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,9,8/rA:17nCCCCCCCNClHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI37824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37824.sdf