CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02124_p7 (2382)

Formula C₇H₉NO₃

MW 155.15

InChIKey XBTXTLKLSHACSS-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP -1.4614

PSA 85.17

MR 39.5997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.74683

PM7_Total_Energy_ev -2052.03446

PM7_Electronic_Energy_ev -10181.19821

PM7_Dipole_Debye 10.02044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 173.51

PM7_COSMO_Volue_cubic_ang 176.12

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 3.1870067763794774

OPENEYE_Name (5~{S},6~{S})-6-azaniumyl-5-hydroxy-cyclohexa-1,3-diene-1-carboxylate

SMILES C1=CC(C(C(=C1)C(=O)[O-])[NH3+])O

Canonical_SMILES O[C@H]1C=CC=C([C@@H]1[NH3+])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/h8H

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)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,11,9,10/E:(10,11)/F:m/E:m/rA:20cCCCCCCCN+OO-OHHHHHHHHH/rB:s1;d1;d2;s4;s3;s4s6;s7;d5;s5;s6;s1;s2;s3;s6;s7;s8;s8;s11;s8;/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;2.34,2.6473,0;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;2.8092,2.4744,0;1.8708,2.8202,0;3.7797,-.0811,0;2.5129,3.1165,0;

Duplicates DB02124_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p7.sdf

Formula	C₇H₉NO₃
MW	155.15
InChIKey	XBTXTLKLSHACSS-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	-1.4614
PSA	85.17
MR	39.5997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.74683
PM7_Total_Energy_ev	-2052.03446
PM7_Electronic_Energy_ev	-10181.19821
PM7_Dipole_Debye	10.02044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	173.51
PM7_COSMO_Volue_cubic_ang	176.12
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	3.1870067763794774
OPENEYE_Name	(5~{S},6~{S})-6-azaniumyl-5-hydroxy-cyclohexa-1,3-diene-1-carboxylate
SMILES	C1=CC(C(C(=C1)C(=O)[O-])[NH3+])O
Canonical_SMILES	O[C@H]1C=CC=C([C@@H]1[NH3+])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/h8H
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)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,11,9,10/E:(10,11)/F:m/E:m/rA:20cCCCCCCCN+OO-OHHHHHHHHH/rB:s1;d1;d2;s4;s3;s4s6;s7;d5;s5;s6;s1;s2;s3;s6;s7;s8;s8;s11;s8;/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;2.34,2.6473,0;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;2.8092,2.4744,0;1.8708,2.8202,0;3.7797,-.0811,0;2.5129,3.1165,0;
Duplicates	DB02124_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02124_p7.sdf