CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194944 (108132)

Formula C₇H₉NO

MW 123.15

InChIKey NCBZRJODKRCREW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

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 1.04

logP 1.8586

PSA 35.25

MR 37.3384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.96771

PM7_Total_Energy_ev -1462.46179

PM7_Electronic_Energy_ev -6842.76398

PM7_Dipole_Debye 0.57992

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev 0.492

PM7_COSMO_Area_square_ang 162.93

PM7_COSMO_Volue_cubic_ang 156.6

PM7_Electron_Affinity_ev -0.492

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -3.944

PM7_Electronigativity_ev 3.944

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 1.7532840396753833

OPENEYE_Name 3-methoxyaniline

SMILES c1cc(cc(c1)OC)N

Canonical_SMILES COc1cccc(c1)N

InChI 1/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

InChI_3D 1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194944.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	NCBZRJODKRCREW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
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	1.04
logP	1.8586
PSA	35.25
MR	37.3384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.96771
PM7_Total_Energy_ev	-1462.46179
PM7_Electronic_Energy_ev	-6842.76398
PM7_Dipole_Debye	0.57992
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	0.492
PM7_COSMO_Area_square_ang	162.93
PM7_COSMO_Volue_cubic_ang	156.6
PM7_Electron_Affinity_ev	-0.492
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-3.944
PM7_Electronigativity_ev	3.944
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	1.7532840396753833
OPENEYE_Name	3-methoxyaniline
SMILES	c1cc(cc(c1)OC)N
Canonical_SMILES	COc1cccc(c1)N
InChI	1/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChI_3D	1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194944.sdf