CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03801_p0 (4090)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey PWIKLEYMFKCERQ-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 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.73

logP 0.9274

PSA 112.65

MR 45.2047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.32971

PM7_Total_Energy_ev -2603.67804

PM7_Electronic_Energy_ev -13848.2882

PM7_Dipole_Debye 3.20949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev 0.329

PM7_COSMO_Area_square_ang 226.57

PM7_COSMO_Volue_cubic_ang 232.01

PM7_Electron_Affinity_ev -0.329

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 2.306308666666667

OPENEYE_Name (2~{S})-2-amino-6-(carboxyamino)hexanoic acid

SMILES C(=O)(C(CCCCNC(=O)O)N)O

Canonical_SMILES OC(=O)NCCCC[C@@H](C(=O)O)N

InChI 1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:3,4,5,6,7,1,2,8,9,12,10,13,11/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;s13;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;2.9641,-4.866,0;-.5,.866,0;4.6962,-4.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;4.2631,-3.116,0;-.25,1.299,0;4.6962,-5.366,0;

Duplicates DB03801_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p0.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	PWIKLEYMFKCERQ-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	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.73
logP	0.9274
PSA	112.65
MR	45.2047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.32971
PM7_Total_Energy_ev	-2603.67804
PM7_Electronic_Energy_ev	-13848.2882
PM7_Dipole_Debye	3.20949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	0.329
PM7_COSMO_Area_square_ang	226.57
PM7_COSMO_Volue_cubic_ang	232.01
PM7_Electron_Affinity_ev	-0.329
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	2.306308666666667
OPENEYE_Name	(2~{S})-2-amino-6-(carboxyamino)hexanoic acid
SMILES	C(=O)(C(CCCCNC(=O)O)N)O
Canonical_SMILES	OC(=O)NCCCC[C@@H](C(=O)O)N
InChI	1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:3,4,5,6,7,1,2,8,9,12,10,13,11/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;s13;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;2.9641,-4.866,0;-.5,.866,0;4.6962,-4.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;4.2631,-3.116,0;-.25,1.299,0;4.6962,-5.366,0;
Duplicates	DB03801_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03801_p0.sdf