CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03994_p7 (4285)

Formula C₂H₈NO

MW 62.09

InChIKey HZAXFHJVJLSVMW-SHLMRGRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -1.7794

PSA 47.87

MR 16.8549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.96481

PM7_Total_Energy_ev -828.10236

PM7_Electronic_Energy_ev -2792.84211

PM7_Dipole_Debye 8.19057

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.937

PM7_LUMO_Energy_ev -4.474

PM7_COSMO_Area_square_ang 105.07

PM7_COSMO_Volue_cubic_ang 87.28

PM7_Electron_Affinity_ev 4.474

PM7_Ionization_Energy_ev 14.937

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -9.7055

PM7_Electronigativity_ev 9.7055

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 9.002841465162955

OPENEYE_Name 2-hydroxyethylammonium

SMILES C(CO)[NH3+]

Canonical_SMILES OCC[NH3+]

InChI 1/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1/fC2H8NO/h3H/q+1

InChI_3D 1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1

AuxInfo 1/1/N:1,2,3,4/F:m/rA:12nCCN+OHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s3;/rC:;-1,0,0;1,0,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;-2.25,-.433,0;1,-.5,0;

Duplicates DB03994_p7;DB06689_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p7.sdf

Formula	C₂H₈NO
MW	62.09
InChIKey	HZAXFHJVJLSVMW-SHLMRGRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-1.7794
PSA	47.87
MR	16.8549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.96481
PM7_Total_Energy_ev	-828.10236
PM7_Electronic_Energy_ev	-2792.84211
PM7_Dipole_Debye	8.19057
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.937
PM7_LUMO_Energy_ev	-4.474
PM7_COSMO_Area_square_ang	105.07
PM7_COSMO_Volue_cubic_ang	87.28
PM7_Electron_Affinity_ev	4.474
PM7_Ionization_Energy_ev	14.937
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-9.7055
PM7_Electronigativity_ev	9.7055
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	9.002841465162955
OPENEYE_Name	2-hydroxyethylammonium
SMILES	C(CO)[NH3+]
Canonical_SMILES	OCC[NH3+]
InChI	1/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1/fC2H8NO/h3H/q+1
InChI_3D	1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4/F:m/rA:12nCCN+OHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s3;/rC:;-1,0,0;1,0,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;-2.25,-.433,0;1,-.5,0;
Duplicates	DB03994_p7;DB06689_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p7.sdf