CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01080_s0_p0 (1261)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey PJDFLNIOAUIZSL-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.0648

PSA 63.32

MR 34.9612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.94702

PM7_Total_Energy_ev -1662.30425

PM7_Electronic_Energy_ev -7615.44769

PM7_Dipole_Debye 3.00325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 175.88

PM7_COSMO_Volue_cubic_ang 172.72

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 10.245

PM7_Global_Hardness_ev 5.1225

PM7_Global_Softness_ev 0.19521717911176184

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.280625

PM7_Electrophilicity_ev 2.131927989263055

OPENEYE_Name (4~{R})-4-aminohex-5-enoic acid

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

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

InChI 1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:1,2,5,4,6,3,7,8,9/E:(8,9)/F:1,2,5,4,6,3,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:d1;;s3;s4;s2s5;s6;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;1,0,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;2.366,.366,0;2.5,4.3301,0;4,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.067,2.8481,0;2.933,2.3481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;2.366,-.134,0;2.799,.616,0;4.25,3.8971,0;

Duplicates DB01080_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	PJDFLNIOAUIZSL-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.0648
PSA	63.32
MR	34.9612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.94702
PM7_Total_Energy_ev	-1662.30425
PM7_Electronic_Energy_ev	-7615.44769
PM7_Dipole_Debye	3.00325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	175.88
PM7_COSMO_Volue_cubic_ang	172.72
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	10.245
PM7_Global_Hardness_ev	5.1225
PM7_Global_Softness_ev	0.19521717911176184
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.280625
PM7_Electrophilicity_ev	2.131927989263055
OPENEYE_Name	(4~{R})-4-aminohex-5-enoic acid
SMILES	C=CC(CCC(=O)O)N
Canonical_SMILES	N[C@@H](C=C)CCC(=O)O
InChI	1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:1,2,5,4,6,3,7,8,9/E:(8,9)/F:1,2,5,4,6,3,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:d1;;s3;s4;s2s5;s6;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;1,0,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;2.366,.366,0;2.5,4.3301,0;4,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.067,2.8481,0;2.933,2.3481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;2.366,-.134,0;2.799,.616,0;4.25,3.8971,0;
Duplicates	DB01080_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p0.sdf