CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194906 (108094)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey YEPWCJHMSVABPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.945

PSA 52.32

MR 47.0919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.66737

PM7_Total_Energy_ev -2030.93577

PM7_Electronic_Energy_ev -10652.41307

PM7_Dipole_Debye 2.61776

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 202.73

PM7_COSMO_Volue_cubic_ang 203.16

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.4058586497890295

OPENEYE_Name methyl 3-amino-4-methyl-benzoate

SMILES c1cc(c(cc1C(=O)OC)N)C

Canonical_SMILES COC(=O)c1ccc(c(c1)N)C

InChI 1/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3

InChI_3D 1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3

AuxInfo 1/0/N:8,9,2,1,3,5,4,6,7,10,11,12/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;;s6;d7;s7s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI194906

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194906.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	YEPWCJHMSVABPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.945
PSA	52.32
MR	47.0919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.66737
PM7_Total_Energy_ev	-2030.93577
PM7_Electronic_Energy_ev	-10652.41307
PM7_Dipole_Debye	2.61776
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	202.73
PM7_COSMO_Volue_cubic_ang	203.16
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.4058586497890295
OPENEYE_Name	methyl 3-amino-4-methyl-benzoate
SMILES	c1cc(c(cc1C(=O)OC)N)C
Canonical_SMILES	COC(=O)c1ccc(c(c1)N)C
InChI	1/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
InChI_3D	1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
AuxInfo	1/0/N:8,9,2,1,3,5,4,6,7,10,11,12/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;;s6;d7;s7s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI194906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194906.sdf