CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03040_p7 (3318)

Formula C₆H₇NO₆

MW 189.12

InChIKey MGFYIUFZLHCRTH-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 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.22

logP -2.8749

PSA 116.34

MR 40.4251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.89704

PM7_Total_Energy_ev -2791.40794

PM7_Electronic_Energy_ev -13315.59568

PM7_Dipole_Debye 2.80461

PM7_Point_Group C3

PM7_HOMO_Energy_ev -3.349

PM7_LUMO_Energy_ev 6.539

PM7_COSMO_Area_square_ang 203.73

PM7_COSMO_Volue_cubic_ang 208.81

PM7_Electron_Affinity_ev -6.539

PM7_Ionization_Energy_ev 3.349

PM7_Energy_Gap_ev 9.888

PM7_Global_Hardness_ev 4.944

PM7_Global_Softness_ev 0.2022653721682848

PM7_Chemical_Potential_ev 1.595

PM7_Electronigativity_ev -1.595

PM7_Back_Donation_Energy_ev -1.236

PM7_Electrophilicity_ev 0.25728408171521033

OPENEYE_Name 2-[bis(carboxylatomethyl)ammonio]acetate

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

Canonical_SMILES OC(=O)C[NH+](CC(=O)O)CC(=O)O

InChI 1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2/fC6H7NO6/h7H/q-2

InChI_3D 1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p+1

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)/gE:(1,2,3)/F:m/E:m/rA:20nCCCCCCN+OOOO-O-O-HHHHHHH/rB:;;s1;s2;s3;s4s5s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.7321,-.7321,0;.7321,-2.7321,0;-.5,-.866,0;-1.866,-1.2321,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;-3.5981,-1.2321,0;1.5981,-2.2321,0;-.5,.866,0;-2.7321,.2679,0;.7321,-3.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;.116,-1.799,0;-.384,-2.6651,0;-1.25,-2.1651,0;

Duplicates DB03040_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p7.sdf

Formula	C₆H₇NO₆
MW	189.12
InChIKey	MGFYIUFZLHCRTH-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	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.22
logP	-2.8749
PSA	116.34
MR	40.4251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.89704
PM7_Total_Energy_ev	-2791.40794
PM7_Electronic_Energy_ev	-13315.59568
PM7_Dipole_Debye	2.80461
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-3.349
PM7_LUMO_Energy_ev	6.539
PM7_COSMO_Area_square_ang	203.73
PM7_COSMO_Volue_cubic_ang	208.81
PM7_Electron_Affinity_ev	-6.539
PM7_Ionization_Energy_ev	3.349
PM7_Energy_Gap_ev	9.888
PM7_Global_Hardness_ev	4.944
PM7_Global_Softness_ev	0.2022653721682848
PM7_Chemical_Potential_ev	1.595
PM7_Electronigativity_ev	-1.595
PM7_Back_Donation_Energy_ev	-1.236
PM7_Electrophilicity_ev	0.25728408171521033
OPENEYE_Name	2-[bis(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(C[NH+](CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)C[NH+](CC(=O)O)CC(=O)O
InChI	1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2/fC6H7NO6/h7H/q-2
InChI_3D	1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p+1
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)/gE:(1,2,3)/F:m/E:m/rA:20nCCCCCCN+OOOO-O-O-HHHHHHH/rB:;;s1;s2;s3;s4s5s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.7321,-.7321,0;.7321,-2.7321,0;-.5,-.866,0;-1.866,-1.2321,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;-3.5981,-1.2321,0;1.5981,-2.2321,0;-.5,.866,0;-2.7321,.2679,0;.7321,-3.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;.116,-1.799,0;-.384,-2.6651,0;-1.25,-2.1651,0;
Duplicates	DB03040_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p7.sdf