CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35089 (11477)

Formula C₈H₉NO₃

MW 167.16

InChIKey QQOXBFUTRLDXDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.3422

PSA 72.55

MR 44.1489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.68749

PM7_Total_Energy_ev -2176.30477

PM7_Electronic_Energy_ev -10940.72198

PM7_Dipole_Debye 4.71535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 194.9

PM7_COSMO_Volue_cubic_ang 193

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.2989345610839123

OPENEYE_Name methyl 4-amino-2-hydroxy-benzoate

SMILES c1cc(cc(c1C(=O)OC)O)N

Canonical_SMILES COC(=O)c1ccc(cc1O)N

InChI 1/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3

InChI_3D 1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3

AuxInfo 1/0/N:8,2,1,3,5,4,6,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s5;d7;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.467,1.995,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates ChEBI35089

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35089.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	QQOXBFUTRLDXDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.3422
PSA	72.55
MR	44.1489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.68749
PM7_Total_Energy_ev	-2176.30477
PM7_Electronic_Energy_ev	-10940.72198
PM7_Dipole_Debye	4.71535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	194.9
PM7_COSMO_Volue_cubic_ang	193
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.2989345610839123
OPENEYE_Name	methyl 4-amino-2-hydroxy-benzoate
SMILES	c1cc(cc(c1C(=O)OC)O)N
Canonical_SMILES	COC(=O)c1ccc(cc1O)N
InChI	1/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3
InChI_3D	1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3
AuxInfo	1/0/N:8,2,1,3,5,4,6,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s5;d7;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.467,1.995,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	ChEBI35089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35089.sdf