CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01699_p7_t0 (1931)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey KQFBUAIXCIGKAP-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 4

Unbranched_Chain 2

Chiral_Centers 0

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 0.3

logP -0.0031

PSA 64.94

MR 36.2189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.37283

PM7_Total_Energy_ev -1661.45438

PM7_Electronic_Energy_ev -7873.0367

PM7_Dipole_Debye 11.98212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 166.12

PM7_COSMO_Volue_cubic_ang 163.16

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.696899969678593

OPENEYE_Name (~{E})-4-azaniumylhex-4-enoate

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

Canonical_SMILES C/C=C(/[NH3+])CCC(=O)O

InChI 1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:4,1,5,6,2,3,7,8,9/E:(8,9)/F:m/E:m/rA:20nCCCCCCN+OO-HHHHHHHHHHH/rB:w1;;s1;s2;s3s5;s2;d3;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;/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;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;

Duplicates DB01699_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p7_t0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	KQFBUAIXCIGKAP-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	4
Unbranched_Chain	2
Chiral_Centers	0
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	0.3
logP	-0.0031
PSA	64.94
MR	36.2189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.37283
PM7_Total_Energy_ev	-1661.45438
PM7_Electronic_Energy_ev	-7873.0367
PM7_Dipole_Debye	11.98212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	166.12
PM7_COSMO_Volue_cubic_ang	163.16
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.696899969678593
OPENEYE_Name	(~{E})-4-azaniumylhex-4-enoate
SMILES	C(=C(CCC(=O)[O-])[NH3+])C
Canonical_SMILES	C/C=C(/[NH3+])CCC(=O)O
InChI	1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/p+1/b5-2+
AuxInfo	1/1/N:4,1,5,6,2,3,7,8,9/E:(8,9)/F:m/E:m/rA:20nCCCCCCN+OO-HHHHHHHHHHH/rB:w1;;s1;s2;s3s5;s2;d3;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;/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;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;
Duplicates	DB01699_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p7_t0.sdf