CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01699_p0_t1 (1930)

Formula C₆H₁₀NO₂

MW 128.15

InChIKey GMCUWRVCYJUXPS-PZGVBPIXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.3807

PSA 61.15

MR 36.3185

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.93992

PM7_Total_Energy_ev -1650.71782

PM7_Electronic_Energy_ev -7374.94385

PM7_Dipole_Debye 11.18069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.605

PM7_LUMO_Energy_ev 3.832

PM7_COSMO_Area_square_ang 172.97

PM7_COSMO_Volue_cubic_ang 169.16

PM7_Electron_Affinity_ev -3.832

PM7_Ionization_Energy_ev 4.605

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -0.3865

PM7_Electronigativity_ev 0.3865

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 0.017705612184425745

OPENEYE_Name 4-iminohexanoate

SMILES C(=N)(CC)CCC(=O)[O-]

Canonical_SMILES CCC(=N)CCC(=O)O

InChI 1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h7H,2-4H2,1H3,(H,8,9)/p-1/fC6H10NO2/q-1

InChI_3D 1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h7H,2-4H2,1H3,(H,8,9)/b7-5-

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9/E:(8,9)/F:m/E:m/rA:19nCCCCCCNO-OHHHHHHHHHH/rB:;;s1s3;s1;s2s5;w1;s2;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2.5,2.5981,0;-1,3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;1.25,.433,0;

Duplicates DB01699_p0_t1;DB01699_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t1.sdf

Formula	C₆H₁₀NO₂
MW	128.15
InChIKey	GMCUWRVCYJUXPS-PZGVBPIXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.3807
PSA	61.15
MR	36.3185
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.93992
PM7_Total_Energy_ev	-1650.71782
PM7_Electronic_Energy_ev	-7374.94385
PM7_Dipole_Debye	11.18069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.605
PM7_LUMO_Energy_ev	3.832
PM7_COSMO_Area_square_ang	172.97
PM7_COSMO_Volue_cubic_ang	169.16
PM7_Electron_Affinity_ev	-3.832
PM7_Ionization_Energy_ev	4.605
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-0.3865
PM7_Electronigativity_ev	0.3865
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	0.017705612184425745
OPENEYE_Name	4-iminohexanoate
SMILES	C(=N)(CC)CCC(=O)[O-]
Canonical_SMILES	CCC(=N)CCC(=O)O
InChI	1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h7H,2-4H2,1H3,(H,8,9)/p-1/fC6H10NO2/q-1
InChI_3D	1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h7H,2-4H2,1H3,(H,8,9)/b7-5-
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9/E:(8,9)/F:m/E:m/rA:19nCCCCCCNO-OHHHHHHHHHH/rB:;;s1s3;s1;s2s5;w1;s2;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2.5,2.5981,0;-1,3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;1.25,.433,0;
Duplicates	DB01699_p0_t1;DB01699_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01699_p0_t1.sdf