CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03590_p0 (3870)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey GMKMEZVLHJARHF-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.76

logP 0.3811

PSA 126.64

MR 44.7214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.86941

PM7_Total_Energy_ev -2603.39446

PM7_Electronic_Energy_ev -13936.86265

PM7_Dipole_Debye 2.03017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 223.5

PM7_COSMO_Volue_cubic_ang 232.16

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 10.527

PM7_Global_Hardness_ev 5.2635

PM7_Global_Softness_ev 0.18998765080269783

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.315875

PM7_Electrophilicity_ev 2.381024247173934

OPENEYE_Name (2~{S},6~{S})-2,6-diaminoheptanedioic acid

SMILES C(=O)(C(CCCC(C(=O)O)N)N)O

Canonical_SMILES N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N

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/h10,12H

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)/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:3,4,5,6,7,1,2,8,9,12,10,13,11/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;3.8301,-3.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;3.4641,-2,0;1,0,0;4.6962,-2.866,0;-.5,.866,0;3.8301,-4.366,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;-1.799,-.616,0;-1.366,.134,0;3.9641,-2,0;3.2141,-1.567,0;-.25,1.299,0;4.2631,-4.616,0;

Duplicates DB03590_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p0.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	GMKMEZVLHJARHF-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.76
logP	0.3811
PSA	126.64
MR	44.7214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.86941
PM7_Total_Energy_ev	-2603.39446
PM7_Electronic_Energy_ev	-13936.86265
PM7_Dipole_Debye	2.03017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	223.5
PM7_COSMO_Volue_cubic_ang	232.16
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	10.527
PM7_Global_Hardness_ev	5.2635
PM7_Global_Softness_ev	0.18998765080269783
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.315875
PM7_Electrophilicity_ev	2.381024247173934
OPENEYE_Name	(2~{S},6~{S})-2,6-diaminoheptanedioic acid
SMILES	C(=O)(C(CCCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N
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/h10,12H
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)/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:3,4,5,6,7,1,2,8,9,12,10,13,11/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;3.8301,-3.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;3.4641,-2,0;1,0,0;4.6962,-2.866,0;-.5,.866,0;3.8301,-4.366,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;-1.799,-.616,0;-1.366,.134,0;3.9641,-2,0;3.2141,-1.567,0;-.25,1.299,0;4.2631,-4.616,0;
Duplicates	DB03590_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03590_p0.sdf