CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03667 (3953)

Formula C₉H₉NO₄

MW 195.17

InChIKey PCFWLDHLJWUGSU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 0.991

PSA 75.63

MR 47.5532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.7915

PM7_Total_Energy_ev -2593.02904

PM7_Electronic_Energy_ev -13676.07426

PM7_Dipole_Debye 2.86972

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 217.65

PM7_COSMO_Volue_cubic_ang 216.21

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.9367854597896166

OPENEYE_Name [(2-hydroxybenzoyl)amino] acetate

SMILES c1ccc(c(c1)C(=O)NOC(=O)C)O

Canonical_SMILES CC(=O)ONC(=O)c1ccccc1O

InChI 1/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)/f/h10H

InChI_3D 1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)

AuxInfo 1/1/N:9,1,2,3,4,8,5,6,7,10,12,13,11,14/F:m/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;d8;s6;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;.8764,4.5027,0;.0118,5.0052,0;1.7379,3.0001,0;2.5995,1.4976,0;1.7438,5.0001,0;0,3.0104,0;.8734,3.5027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.2631,5.4375,0;-.2395,4.573,0;-.4205,5.2565,0;2.1717,3.2489,0;-.433,3.2604,0;

Duplicates DB03667

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03667.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03667.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03667.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	PCFWLDHLJWUGSU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	0.991
PSA	75.63
MR	47.5532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.7915
PM7_Total_Energy_ev	-2593.02904
PM7_Electronic_Energy_ev	-13676.07426
PM7_Dipole_Debye	2.86972
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	217.65
PM7_COSMO_Volue_cubic_ang	216.21
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.9367854597896166
OPENEYE_Name	[(2-hydroxybenzoyl)amino] acetate
SMILES	c1ccc(c(c1)C(=O)NOC(=O)C)O
Canonical_SMILES	CC(=O)ONC(=O)c1ccccc1O
InChI	1/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)/f/h10H
InChI_3D	1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
AuxInfo	1/1/N:9,1,2,3,4,8,5,6,7,10,12,13,11,14/F:m/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;d8;s6;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;.8764,4.5027,0;.0118,5.0052,0;1.7379,3.0001,0;2.5995,1.4976,0;1.7438,5.0001,0;0,3.0104,0;.8734,3.5027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.2631,5.4375,0;-.2395,4.573,0;-.4205,5.2565,0;2.1717,3.2489,0;-.433,3.2604,0;
Duplicates	DB03667
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03667.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03667.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03667.sdf