CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194583_m2_p0 (107754)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey OWBKDJSKHXGOJY-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.6322

PSA 52.32

MR 45.3949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.40452

PM7_Total_Energy_ev -2030.57077

PM7_Electronic_Energy_ev -10611.63855

PM7_Dipole_Debye 3.43999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 204.18

PM7_COSMO_Volue_cubic_ang 204.19

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 3.0375701005025126

OPENEYE_Name methyl 3-(aminomethyl)benzoate

SMILES c1cc(cc(c1)CN)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)CN

InChI 1/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3

InChI_3D 1S/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3

AuxInfo 1/0/N:8,1,3,2,4,9,6,5,7,10,11,12/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;d7;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates ChEBI194583_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p0.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	OWBKDJSKHXGOJY-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.6322
PSA	52.32
MR	45.3949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.40452
PM7_Total_Energy_ev	-2030.57077
PM7_Electronic_Energy_ev	-10611.63855
PM7_Dipole_Debye	3.43999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	204.18
PM7_COSMO_Volue_cubic_ang	204.19
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	3.0375701005025126
OPENEYE_Name	methyl 3-(aminomethyl)benzoate
SMILES	c1cc(cc(c1)CN)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)CN
InChI	1/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3
InChI_3D	1S/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3
AuxInfo	1/0/N:8,1,3,2,4,9,6,5,7,10,11,12/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;d7;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	ChEBI194583_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p0.sdf