CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36557 (11886)

Formula C₈H₈NO₂

MW 150.16

InChIKey WVMBPWMAQDVZCM-WJGNGWCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.4995

PSA 49.33

MR 42.707

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.31344

PM7_Total_Energy_ev -1869.07004

PM7_Electronic_Energy_ev -9116.61595

PM7_Dipole_Debye 10.14286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.439

PM7_LUMO_Energy_ev 3.801

PM7_COSMO_Area_square_ang 179.02

PM7_COSMO_Volue_cubic_ang 177.1

PM7_Electron_Affinity_ev -3.801

PM7_Ionization_Energy_ev 4.439

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -0.319

PM7_Electronigativity_ev 0.319

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 0.012349635922330097

OPENEYE_Name 2-(methylamino)benzoate

SMILES c1ccc(c(c1)C(=O)[O-])NC

Canonical_SMILES CNc1ccccc1C(=O)O

InChI 1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1/fC8H8NO2/q-1

InChI_3D 1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(10,11)/F:m/E:m/rA:19nCCCCCCCCNO-OHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.433,3.2604,0;

Duplicates ChEBI36557

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36557.sdf

Formula	C₈H₈NO₂
MW	150.16
InChIKey	WVMBPWMAQDVZCM-WJGNGWCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.4995
PSA	49.33
MR	42.707
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.31344
PM7_Total_Energy_ev	-1869.07004
PM7_Electronic_Energy_ev	-9116.61595
PM7_Dipole_Debye	10.14286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.439
PM7_LUMO_Energy_ev	3.801
PM7_COSMO_Area_square_ang	179.02
PM7_COSMO_Volue_cubic_ang	177.1
PM7_Electron_Affinity_ev	-3.801
PM7_Ionization_Energy_ev	4.439
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-0.319
PM7_Electronigativity_ev	0.319
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	0.012349635922330097
OPENEYE_Name	2-(methylamino)benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])NC
Canonical_SMILES	CNc1ccccc1C(=O)O
InChI	1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1/fC8H8NO2/q-1
InChI_3D	1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(10,11)/F:m/E:m/rA:19nCCCCCCCCNO-OHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.433,3.2604,0;
Duplicates	ChEBI36557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36557.sdf