CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01080_s0_p7 (1262)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey PJDFLNIOAUIZSL-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP -0.3523

PSA 64.94

MR 36.2189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.58031

PM7_Total_Energy_ev -1659.72601

PM7_Electronic_Energy_ev -7636.97519

PM7_Dipole_Debye 23.50695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.398

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 175.66

PM7_COSMO_Volue_cubic_ang 172.71

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 7.398

PM7_Energy_Gap_ev 5.926

PM7_Global_Hardness_ev 2.963

PM7_Global_Softness_ev 0.3374957813027337

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -0.74075

PM7_Electrophilicity_ev 3.3191402294971315

OPENEYE_Name (4~{R})-4-azaniumylhex-5-enoate

SMILES C=CC(CCC(=O)[O-])[NH3+]

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

InChI 1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:1,2,5,4,6,3,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:d1;;s3;s4;s2s5;s6;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;-1.0981,2.366,0;-.2321,1.866,0;.634,1.366,0;1.5,.866,0;2.366,.366,0;-1.0981,3.366,0;-1.9641,1.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.0179,2.299,0;-.4821,1.433,0;.884,1.799,0;.384,.933,0;1.75,1.299,0;2.616,.799,0;2.116,-.067,0;2.799,.116,0;

Duplicates DB01080_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	PJDFLNIOAUIZSL-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	-0.3523
PSA	64.94
MR	36.2189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.58031
PM7_Total_Energy_ev	-1659.72601
PM7_Electronic_Energy_ev	-7636.97519
PM7_Dipole_Debye	23.50695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.398
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	175.66
PM7_COSMO_Volue_cubic_ang	172.71
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	7.398
PM7_Energy_Gap_ev	5.926
PM7_Global_Hardness_ev	2.963
PM7_Global_Softness_ev	0.3374957813027337
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-0.74075
PM7_Electrophilicity_ev	3.3191402294971315
OPENEYE_Name	(4~{R})-4-azaniumylhex-5-enoate
SMILES	C=CC(CCC(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CC[C@@H]([NH3+])C=C
InChI	1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,5,4,6,3,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:d1;;s3;s4;s2s5;s6;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;-1.0981,2.366,0;-.2321,1.866,0;.634,1.366,0;1.5,.866,0;2.366,.366,0;-1.0981,3.366,0;-1.9641,1.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.0179,2.299,0;-.4821,1.433,0;.884,1.799,0;.384,.933,0;1.75,1.299,0;2.616,.799,0;2.116,-.067,0;2.799,.116,0;
Duplicates	DB01080_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01080_s0_p7.sdf