CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188903 (103185)

Formula C₇H₈ClNO

MW 157.6

InChIKey LNKBDFVSILQKSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.512

PSA 35.25

MR 42.3484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.9927

PM7_Total_Energy_ev -1715.86178

PM7_Electronic_Energy_ev -8202.00778

PM7_Dipole_Debye 4.43775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 179.06

PM7_COSMO_Volue_cubic_ang 179.04

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.2558030222693533

OPENEYE_Name 4-chloro-3-methoxy-aniline

SMILES c1cc(c(cc1N)OC)Cl

Canonical_SMILES COc1cc(N)ccc1Cl

InChI 1/C7H8ClNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3

InChI_3D 1S/C7H8ClNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,6,5,10,8,9/rA:18nCCCCCCCNOClHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5s7;s6;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.3886,3.3732,0;0,-1,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI188903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188903.sdf

Formula	C₇H₈ClNO
MW	157.6
InChIKey	LNKBDFVSILQKSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.512
PSA	35.25
MR	42.3484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.9927
PM7_Total_Energy_ev	-1715.86178
PM7_Electronic_Energy_ev	-8202.00778
PM7_Dipole_Debye	4.43775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	179.06
PM7_COSMO_Volue_cubic_ang	179.04
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.2558030222693533
OPENEYE_Name	4-chloro-3-methoxy-aniline
SMILES	c1cc(c(cc1N)OC)Cl
Canonical_SMILES	COc1cc(N)ccc1Cl
InChI	1/C7H8ClNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChI_3D	1S/C7H8ClNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,6,5,10,8,9/rA:18nCCCCCCCNOClHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5s7;s6;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.3886,3.3732,0;0,-1,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI188903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188903.sdf