CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12362_p7 (10120)

Formula C₁₁H₁₆N₂O₉

MW 320.26

InChIKey WYMDDFRYORANCC-FOVYSYGUNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -11.97

logP -5.5445

PSA 178.31

MR 71.5474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -417.5087

PM7_Total_Energy_ev -4599.66256

PM7_Electronic_Energy_ev -30973.78757

PM7_Dipole_Debye 3.5081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.429

PM7_LUMO_Energy_ev 4.912

PM7_COSMO_Area_square_ang 310.07

PM7_COSMO_Volue_cubic_ang 357.97

PM7_Electron_Affinity_ev -4.912

PM7_Ionization_Energy_ev 4.429

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev 0.2415

PM7_Electronigativity_ev -0.2415

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 0.006243683759768762

OPENEYE_Name 2-[[3-[bis(carboxylatomethyl)ammonio]-2-hydroxy-propyl]-(carboxylatomethyl)ammonio]acetate

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

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

InChI 1/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2/fC11H16N2O9/h12-13H/q-2

InChI_3D 1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p+2

AuxInfo 1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,22,14,18,15,19,16,20,17,21/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16,17,18,19,20,21,22)/gE:(1,2,3,4)/F:m/E:m/rA:38nCCCCCCCCCCCN+N+OOOOO-O-O-O-OHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s22;s12;s13;/rC:;-2.7321,-.7321,0;3.4641,-2,0;4.1962,-4.7321,0;-.5,-.866,0;-1.866,-1.2321,0;2.9641,-2.866,0;3.3301,-4.2321,0;-.134,-2.2321,0;1.5981,-3.2321,0;.7321,-2.7321,0;-1,-1.7321,0;2.4641,-3.7321,0;1,0,0;-3.5981,-1.2321,0;4.4641,-2,0;4.1962,-5.7321,0;-.5,.866,0;-2.7321,.2679,0;2.9641,-1.134,0;5.0622,-4.2321,0;1.2321,-1.866,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;3.3971,-3.116,0;2.5311,-2.616,0;3.0801,-4.6651,0;3.5801,-3.799,0;-.384,-2.6651,0;.116,-1.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;.4821,-3.1651,0;.9821,-1.433,0;-1.25,-2.1651,0;2.2141,-4.1651,0;

Duplicates DB12362_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p7.sdf

Formula	C₁₁H₁₆N₂O₉
MW	320.26
InChIKey	WYMDDFRYORANCC-FOVYSYGUNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-11.97
logP	-5.5445
PSA	178.31
MR	71.5474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-417.5087
PM7_Total_Energy_ev	-4599.66256
PM7_Electronic_Energy_ev	-30973.78757
PM7_Dipole_Debye	3.5081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.429
PM7_LUMO_Energy_ev	4.912
PM7_COSMO_Area_square_ang	310.07
PM7_COSMO_Volue_cubic_ang	357.97
PM7_Electron_Affinity_ev	-4.912
PM7_Ionization_Energy_ev	4.429
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	0.2415
PM7_Electronigativity_ev	-0.2415
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	0.006243683759768762
OPENEYE_Name	2-[[3-[bis(carboxylatomethyl)ammonio]-2-hydroxy-propyl]-(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(C[NH+](CC(=O)[O-])CC(C[NH+](CC(=O)[O-])CC(=O)[O-])O)[O-]
Canonical_SMILES	OC(C[NH+](CC(=O)O)CC(=O)O)C[NH+](CC(=O)O)CC(=O)O
InChI	1/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2/fC11H16N2O9/h12-13H/q-2
InChI_3D	1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p+2
AuxInfo	1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,22,14,18,15,19,16,20,17,21/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16,17,18,19,20,21,22)/gE:(1,2,3,4)/F:m/E:m/rA:38nCCCCCCCCCCCN+N+OOOOO-O-O-O-OHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s22;s12;s13;/rC:;-2.7321,-.7321,0;3.4641,-2,0;4.1962,-4.7321,0;-.5,-.866,0;-1.866,-1.2321,0;2.9641,-2.866,0;3.3301,-4.2321,0;-.134,-2.2321,0;1.5981,-3.2321,0;.7321,-2.7321,0;-1,-1.7321,0;2.4641,-3.7321,0;1,0,0;-3.5981,-1.2321,0;4.4641,-2,0;4.1962,-5.7321,0;-.5,.866,0;-2.7321,.2679,0;2.9641,-1.134,0;5.0622,-4.2321,0;1.2321,-1.866,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;3.3971,-3.116,0;2.5311,-2.616,0;3.0801,-4.6651,0;3.5801,-3.799,0;-.384,-2.6651,0;.116,-1.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;.4821,-3.1651,0;.9821,-1.433,0;-1.25,-2.1651,0;2.2141,-4.1651,0;
Duplicates	DB12362_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p7.sdf