CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02124_p0 (2381)

Formula C₇H₉NO₃

MW 155.15

InChIKey XBTXTLKLSHACSS-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP -0.0443

PSA 83.55

MR 38.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.62233

PM7_Total_Energy_ev -2052.84094

PM7_Electronic_Energy_ev -10155.23742

PM7_Dipole_Debye 2.87075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 175.81

PM7_COSMO_Volue_cubic_ang 179.64

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -5.509

PM7_Electronigativity_ev 5.509

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 3.4803991972477064

OPENEYE_Name (5~{S},6~{S})-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carboxylic acid

SMILES C1=CC(C(C(=C1)C(=O)O)N)O

Canonical_SMILES O[C@H]1C=CC=C([C@@H]1N)C(=O)O

InChI 1/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,11,9,10/E:(10,11)/F:1,2,3,4,6,7,5,8,11,10,9/rA:20cCCCCCCCNOOOHHHHHHHHH/rB:s1;d1;d2;s4;s3;s4s6;s7;d5;s5;s6;s1;s2;s3;s6;s7;s8;s8;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,3.2629,0;1.735,0,0;1.735,1.0052,0;2.0807,1.9435,0;1.7335,3.7629,0;.0015,3.7629,0;3.4587,.3022,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;1.7608,2.3278,0;2.5735,2.0284,0;.0015,4.2629,0;3.7797,-.0811,0;

Duplicates DB02124_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p0.sdf

Formula	C₇H₉NO₃
MW	155.15
InChIKey	XBTXTLKLSHACSS-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	-0.0443
PSA	83.55
MR	38.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.62233
PM7_Total_Energy_ev	-2052.84094
PM7_Electronic_Energy_ev	-10155.23742
PM7_Dipole_Debye	2.87075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	175.81
PM7_COSMO_Volue_cubic_ang	179.64
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-5.509
PM7_Electronigativity_ev	5.509
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	3.4803991972477064
OPENEYE_Name	(5~{S},6~{S})-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C(=O)O)N)O
Canonical_SMILES	O[C@H]1C=CC=C([C@@H]1N)C(=O)O
InChI	1/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,11,9,10/E:(10,11)/F:1,2,3,4,6,7,5,8,11,10,9/rA:20cCCCCCCCNOOOHHHHHHHHH/rB:s1;d1;d2;s4;s3;s4s6;s7;d5;s5;s6;s1;s2;s3;s6;s7;s8;s8;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,3.2629,0;1.735,0,0;1.735,1.0052,0;2.0807,1.9435,0;1.7335,3.7629,0;.0015,3.7629,0;3.4587,.3022,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;1.7608,2.3278,0;2.5735,2.0284,0;.0015,4.2629,0;3.7797,-.0811,0;
Duplicates	DB02124_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p0.sdf