CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03847_p0 (4138)

Formula C₆H₉NO₆

MW 191.14

InChIKey UHBYWPGGCSDKFX-SOMQBULBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.95

logP -0.7259

PSA 137.92

MR 38.9788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.66663

PM7_Total_Energy_ev -2817.55628

PM7_Electronic_Energy_ev -14315.79532

PM7_Dipole_Debye 2.78644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.647

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 199.2

PM7_COSMO_Volue_cubic_ang 209.17

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 10.647

PM7_Energy_Gap_ev 10.681

PM7_Global_Hardness_ev 5.3405

PM7_Global_Softness_ev 0.1872483849826795

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.335125

PM7_Electrophilicity_ev 2.63635822956652

OPENEYE_Name (3~{S})-3-aminopropane-1,1,3-tricarboxylic acid

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

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

InChI 1/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(4,5)(8,9,10,11)(12,13)/gE:(1,2)/F:4,5,6,1,2,3,7,11,8,12,9,13,10/E:(4,5)(8,10)(9,11)/rA:22cCCCCCCNOOOOOOHHHHHHHHH/rB:;;;s1s2s4;s3s4;s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s6;s7;s7;s11;s12;s13;/rC:;-1.366,-.366,0;.7321,-2.7321,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-2.2321,-.866,0;-.2679,-2.7321,0;-.5,.866,0;-1.366,.634,0;1.2321,-3.5981,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.0981,-2.866,0;2.5311,-2.116,0;-.25,1.299,0;-1.799,.884,0;.9821,-4.0311,0;

Duplicates DB03847_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p0.sdf

Formula	C₆H₉NO₆
MW	191.14
InChIKey	UHBYWPGGCSDKFX-SOMQBULBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.95
logP	-0.7259
PSA	137.92
MR	38.9788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.66663
PM7_Total_Energy_ev	-2817.55628
PM7_Electronic_Energy_ev	-14315.79532
PM7_Dipole_Debye	2.78644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.647
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	199.2
PM7_COSMO_Volue_cubic_ang	209.17
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	10.647
PM7_Energy_Gap_ev	10.681
PM7_Global_Hardness_ev	5.3405
PM7_Global_Softness_ev	0.1872483849826795
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.335125
PM7_Electrophilicity_ev	2.63635822956652
OPENEYE_Name	(3~{S})-3-aminopropane-1,1,3-tricarboxylic acid
SMILES	C(=O)(C(C(=O)O)CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CC(C(=O)O)C(=O)O)N
InChI	1/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(4,5)(8,9,10,11)(12,13)/gE:(1,2)/F:4,5,6,1,2,3,7,11,8,12,9,13,10/E:(4,5)(8,10)(9,11)/rA:22cCCCCCCNOOOOOOHHHHHHHHH/rB:;;;s1s2s4;s3s4;s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s6;s7;s7;s11;s12;s13;/rC:;-1.366,-.366,0;.7321,-2.7321,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-2.2321,-.866,0;-.2679,-2.7321,0;-.5,.866,0;-1.366,.634,0;1.2321,-3.5981,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.0981,-2.866,0;2.5311,-2.116,0;-.25,1.299,0;-1.799,.884,0;.9821,-4.0311,0;
Duplicates	DB03847_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p0.sdf