CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03590_p7 (3871)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey GMKMEZVLHJARHF-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.34

logP -2.4531

PSA 129.88

MR 47.2368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.07194

PM7_Total_Energy_ev -2601.37243

PM7_Electronic_Energy_ev -13871.38142

PM7_Dipole_Debye 6.12179

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev 0.407

PM7_COSMO_Area_square_ang 220.6

PM7_COSMO_Volue_cubic_ang 227.36

PM7_Electron_Affinity_ev -0.407

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 9.91

PM7_Global_Hardness_ev 4.955

PM7_Global_Softness_ev 0.20181634712411706

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -1.23875

PM7_Electrophilicity_ev 2.0872153380423812

OPENEYE_Name (2~{S},6~{S})-2,6-bis(azaniumyl)heptanedioate

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

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

InChI 1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h8-9H

InChI_3D 1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p+2/t4-,5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:m/rA:27cCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-1.634,-4.8301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.7679,-4.3301,0;-.5,.866,0;-1.634,-5.8301,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-2.933,-4.0801,0;.116,-1.799,0;.616,-.933,0;-3.433,-4.9462,0;-2.567,-5.4462,0;.799,-1.616,0;-3.25,-5.6292,0;

Duplicates DB03590_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p7.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	GMKMEZVLHJARHF-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.34
logP	-2.4531
PSA	129.88
MR	47.2368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.07194
PM7_Total_Energy_ev	-2601.37243
PM7_Electronic_Energy_ev	-13871.38142
PM7_Dipole_Debye	6.12179
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	0.407
PM7_COSMO_Area_square_ang	220.6
PM7_COSMO_Volue_cubic_ang	227.36
PM7_Electron_Affinity_ev	-0.407
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	9.91
PM7_Global_Hardness_ev	4.955
PM7_Global_Softness_ev	0.20181634712411706
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-1.23875
PM7_Electrophilicity_ev	2.0872153380423812
OPENEYE_Name	(2~{S},6~{S})-2,6-bis(azaniumyl)heptanedioate
SMILES	C(=O)(C(CCCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h8-9H
InChI_3D	1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p+2/t4-,5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:m/rA:27cCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-1.634,-4.8301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.7679,-4.3301,0;-.5,.866,0;-1.634,-5.8301,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-2.933,-4.0801,0;.116,-1.799,0;.616,-.933,0;-3.433,-4.9462,0;-2.567,-5.4462,0;.799,-1.616,0;-3.25,-5.6292,0;
Duplicates	DB03590_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p7.sdf