CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194651 (107825)

Formula C₇H₈ClNO

MW 157.6

InChIKey XQVCBOLNTSUFGD-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 -22.62847

PM7_Total_Energy_ev -1715.80312

PM7_Electronic_Energy_ev -8188.56962

PM7_Dipole_Debye 3.95415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 179.33

PM7_COSMO_Volue_cubic_ang 179.97

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.3069845508982034

OPENEYE_Name 3-chloro-4-methoxy-aniline

SMILES c1cc(c(cc1N)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)N

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

InChI_3D 1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(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;s2;s3d5;;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;1.7328,-.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194651

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194651.sdf

Formula	C₇H₈ClNO
MW	157.6
InChIKey	XQVCBOLNTSUFGD-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	-22.62847
PM7_Total_Energy_ev	-1715.80312
PM7_Electronic_Energy_ev	-8188.56962
PM7_Dipole_Debye	3.95415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	179.33
PM7_COSMO_Volue_cubic_ang	179.97
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.3069845508982034
OPENEYE_Name	3-chloro-4-methoxy-aniline
SMILES	c1cc(c(cc1N)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)N
InChI	1/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChI_3D	1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(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;s2;s3d5;;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;1.7328,-.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194651
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194651.sdf