CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00974_p7 (1142)

Formula C₁₀H₁₃N₂O₈

MW 289.22

InChIKey KCXVZYZYPLLWCC-USZSVBJPNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -11.1

logP -3.4883

PSA 156.88

MR 64.3209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.56613

PM7_Total_Energy_ev -4138.1277

PM7_Electronic_Energy_ev -25302.89738

PM7_Dipole_Debye 7.85914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.338

PM7_LUMO_Energy_ev 7.738

PM7_COSMO_Area_square_ang 298.89

PM7_COSMO_Volue_cubic_ang 330.48

PM7_Electron_Affinity_ev -7.738

PM7_Ionization_Energy_ev 0.338

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev 3.7

PM7_Electronigativity_ev -3.7

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 1.6951461119366023

OPENEYE_Name 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]acetate

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

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

InChI 1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/fC10H13N2O8/h11H/q-3

InChI_3D 1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p+1

AuxInfo 1/1/N:9,10,5,6,7,8,1,2,3,4,11,12,13,17,14,18,15,19,16,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/F:10,9,7,8,5,6,3,4,1,2,12,11,15,19,16,20,13,17,14,18/E:(3,4)(5,6)(7,8)(9,10)(13,14,15,16)(17,18,19,20)/rA:33nCCCCCCCCCCNN+OOOOO-O-O-O-HHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-3,-1.7321,0;-1.2321,-5.3301,0;1.5,-6.0622,0;-.5,-.866,0;-2,-1.7321,0;-.366,-4.8301,0;1,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;1,0,0;-3.5,-2.5981,0;-1.2321,-6.3301,0;2.5,-6.0622,0;-.5,.866,0;-3.5,-.866,0;-2.0981,-4.8301,0;1,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-2,-2.2321,0;-2,-1.2321,0;-.116,-5.2631,0;-.616,-4.3971,0;1.433,-4.9462,0;.567,-5.4462,0;-.067,-2.3481,0;-.933,-2.8481,0;-.433,-3.7141,0;.433,-3.2141,0;.933,-4.0801,0;

Duplicates DB00974_p7;DB13404_m5_p7;DB14598_m3_p7;DB14599_m1_p7;DB14600_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00974_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00974_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00974_p7.sdf

Formula	C₁₀H₁₃N₂O₈
MW	289.22
InChIKey	KCXVZYZYPLLWCC-USZSVBJPNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-11.1
logP	-3.4883
PSA	156.88
MR	64.3209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.56613
PM7_Total_Energy_ev	-4138.1277
PM7_Electronic_Energy_ev	-25302.89738
PM7_Dipole_Debye	7.85914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.338
PM7_LUMO_Energy_ev	7.738
PM7_COSMO_Area_square_ang	298.89
PM7_COSMO_Volue_cubic_ang	330.48
PM7_Electron_Affinity_ev	-7.738
PM7_Ionization_Energy_ev	0.338
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	3.7
PM7_Electronigativity_ev	-3.7
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	1.6951461119366023
OPENEYE_Name	2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O
InChI	1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/fC10H13N2O8/h11H/q-3
InChI_3D	1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p+1
AuxInfo	1/1/N:9,10,5,6,7,8,1,2,3,4,11,12,13,17,14,18,15,19,16,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/F:10,9,7,8,5,6,3,4,1,2,12,11,15,19,16,20,13,17,14,18/E:(3,4)(5,6)(7,8)(9,10)(13,14,15,16)(17,18,19,20)/rA:33nCCCCCCCCCCNN+OOOOO-O-O-O-HHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-3,-1.7321,0;-1.2321,-5.3301,0;1.5,-6.0622,0;-.5,-.866,0;-2,-1.7321,0;-.366,-4.8301,0;1,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;1,0,0;-3.5,-2.5981,0;-1.2321,-6.3301,0;2.5,-6.0622,0;-.5,.866,0;-3.5,-.866,0;-2.0981,-4.8301,0;1,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-2,-2.2321,0;-2,-1.2321,0;-.116,-5.2631,0;-.616,-4.3971,0;1.433,-4.9462,0;.567,-5.4462,0;-.067,-2.3481,0;-.933,-2.8481,0;-.433,-3.7141,0;.433,-3.2141,0;.933,-4.0801,0;
Duplicates	DB00974_p7;DB13404_m5_p7;DB14598_m3_p7;DB14599_m1_p7;DB14600_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00974_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00974_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00974_p7.sdf