CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01699_p0_t0 (1929)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey KQFBUAIXCIGKAP-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 1.414

PSA 63.32

MR 34.9612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.63731

PM7_Total_Energy_ev -1662.80787

PM7_Electronic_Energy_ev -7630.21209

PM7_Dipole_Debye 2.02335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 173.79

PM7_COSMO_Volue_cubic_ang 170.36

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -3.7685

PM7_Electronigativity_ev 3.7685

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 1.587657043040805

OPENEYE_Name (~{E})-4-aminohex-4-enoic acid

SMILES C(=C(CCC(=O)O)N)C

Canonical_SMILES C/C=C(CCC(=O)O)/N

InChI 1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2+

AuxInfo 1/1/N:4,1,5,6,2,3,7,8,9/E:(8,9)/F:4,1,5,6,2,3,7,9,8/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:w1;;s1;s2;s3s5;s2;d3;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-1.5,-.866,0;.5,-4.3301,0;2,-3.4641,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.75,-.433,0;-1.75,-1.299,0;2.25,-3.8971,0;

Duplicates DB01699_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	KQFBUAIXCIGKAP-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	1.414
PSA	63.32
MR	34.9612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.63731
PM7_Total_Energy_ev	-1662.80787
PM7_Electronic_Energy_ev	-7630.21209
PM7_Dipole_Debye	2.02335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	173.79
PM7_COSMO_Volue_cubic_ang	170.36
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-3.7685
PM7_Electronigativity_ev	3.7685
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	1.587657043040805
OPENEYE_Name	(~{E})-4-aminohex-4-enoic acid
SMILES	C(=C(CCC(=O)O)N)C
Canonical_SMILES	C/C=C(CCC(=O)O)/N
InChI	1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2+
AuxInfo	1/1/N:4,1,5,6,2,3,7,8,9/E:(8,9)/F:4,1,5,6,2,3,7,9,8/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:w1;;s1;s2;s3s5;s2;d3;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-1.5,-.866,0;.5,-4.3301,0;2,-3.4641,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.75,-.433,0;-1.75,-1.299,0;2.25,-3.8971,0;
Duplicates	DB01699_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t0.sdf