CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03847_p7 (4139)

Formula C₆H₇NO₆

MW 189.12

InChIKey UHBYWPGGCSDKFX-AJVRFYRKNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP -2.143

PSA 139.54

MR 40.2365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.10826

PM7_Total_Energy_ev -2791.19972

PM7_Electronic_Energy_ev -13781.75078

PM7_Dipole_Debye 8.68517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.765

PM7_LUMO_Energy_ev 7.714

PM7_COSMO_Area_square_ang 189.14

PM7_COSMO_Volue_cubic_ang 197.13

PM7_Electron_Affinity_ev -7.714

PM7_Ionization_Energy_ev 1.765

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev 2.9745

PM7_Electronigativity_ev -2.9745

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 0.9333948992509759

OPENEYE_Name (3~{S})-3-azaniumylpropane-1,1,3-tricarboxylate

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

Canonical_SMILES OC(=O)[C@H](CC(C(=O)O)C(=O)O)[NH3+]

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)/p-2/fC6H7NO6/h7H/q-2

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)/p+1/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:m/E:m/rA:20cCCCCCCN+OOOO-O-O-HHHHHHH/rB:;;;s1s2s4;s3s4;s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;/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;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;

Duplicates DB03847_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p7.sdf

Formula	C₆H₇NO₆
MW	189.12
InChIKey	UHBYWPGGCSDKFX-AJVRFYRKNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	-2.143
PSA	139.54
MR	40.2365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.10826
PM7_Total_Energy_ev	-2791.19972
PM7_Electronic_Energy_ev	-13781.75078
PM7_Dipole_Debye	8.68517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.765
PM7_LUMO_Energy_ev	7.714
PM7_COSMO_Area_square_ang	189.14
PM7_COSMO_Volue_cubic_ang	197.13
PM7_Electron_Affinity_ev	-7.714
PM7_Ionization_Energy_ev	1.765
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	2.9745
PM7_Electronigativity_ev	-2.9745
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	0.9333948992509759
OPENEYE_Name	(3~{S})-3-azaniumylpropane-1,1,3-tricarboxylate
SMILES	C(=O)(C(C(=O)[O-])CC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CC(C(=O)O)C(=O)O)[NH3+]
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)/p-2/fC6H7NO6/h7H/q-2
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)/p+1/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:m/E:m/rA:20cCCCCCCN+OOOO-O-O-HHHHHHH/rB:;;;s1s2s4;s3s4;s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s6;s7;s7;s7;/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;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;
Duplicates	DB03847_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03847_p7.sdf