CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104083_p0 (4217)

Formula C₃H₉NO

MW 75.11

InChIKey OPKOKAMJFNKNAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -0.411

PSA 32.26

MR 20.4985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.82377

PM7_Total_Energy_ev -971.27794

PM7_Electronic_Energy_ev -3569.86141

PM7_Dipole_Debye 1.48022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 2.479

PM7_COSMO_Area_square_ang 123.24

PM7_COSMO_Volue_cubic_ang 106.95

PM7_Electron_Affinity_ev -2.479

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 11.715

PM7_Global_Hardness_ev 5.8575

PM7_Global_Softness_ev 0.17072129748186085

PM7_Chemical_Potential_ev -3.3785

PM7_Electronigativity_ev 3.3785

PM7_Back_Donation_Energy_ev -1.464375

PM7_Electrophilicity_ev 0.9743288305591122

OPENEYE_Name 2-(methylamino)ethanol

SMILES CNCCO

Canonical_SMILES CNCCO

InChI 1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3

InChI_3D 1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3

AuxInfo 1/0/N:1,2,3,4,5/rA:14nCCCNOHHHHHHHHH/rB:;s2;s1s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;-.866,1.5,0;-1.7321,2,0;0,1,0;-2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.9821,1.567,0;-1.4821,2.433,0;.433,1.25,0;-3.0311,2.25,0;

Duplicates CHEMBL104083_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p0.sdf

Formula	C₃H₉NO
MW	75.11
InChIKey	OPKOKAMJFNKNAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-0.411
PSA	32.26
MR	20.4985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.82377
PM7_Total_Energy_ev	-971.27794
PM7_Electronic_Energy_ev	-3569.86141
PM7_Dipole_Debye	1.48022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	2.479
PM7_COSMO_Area_square_ang	123.24
PM7_COSMO_Volue_cubic_ang	106.95
PM7_Electron_Affinity_ev	-2.479
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	11.715
PM7_Global_Hardness_ev	5.8575
PM7_Global_Softness_ev	0.17072129748186085
PM7_Chemical_Potential_ev	-3.3785
PM7_Electronigativity_ev	3.3785
PM7_Back_Donation_Energy_ev	-1.464375
PM7_Electrophilicity_ev	0.9743288305591122
OPENEYE_Name	2-(methylamino)ethanol
SMILES	CNCCO
Canonical_SMILES	CNCCO
InChI	1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
InChI_3D	1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:14nCCCNOHHHHHHHHH/rB:;s2;s1s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;-.866,1.5,0;-1.7321,2,0;0,1,0;-2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.9821,1.567,0;-1.4821,2.433,0;.433,1.25,0;-3.0311,2.25,0;
Duplicates	CHEMBL104083_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p0.sdf