CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI271436_p0 (108709)

Formula C₄H₁₁NO

MW 89.14

InChIKey UEEJHVSXFDXPFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.4597

PSA 23.47

MR 25.3998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.00404

PM7_Total_Energy_ev -1121.07097

PM7_Electronic_Energy_ev -4699.07634

PM7_Dipole_Debye 1.56864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev 2.429

PM7_COSMO_Area_square_ang 140.05

PM7_COSMO_Volue_cubic_ang 129.66

PM7_Electron_Affinity_ev -2.429

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 11.331

PM7_Global_Hardness_ev 5.6655

PM7_Global_Softness_ev 0.17650692789691996

PM7_Chemical_Potential_ev -3.2365

PM7_Electronigativity_ev 3.2365

PM7_Back_Donation_Energy_ev -1.416375

PM7_Electrophilicity_ev 0.9244490556879358

OPENEYE_Name 2-(dimethylamino)ethanol

SMILES CN(C)CCO

Canonical_SMILES OCCN(C)C

InChI 1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

InChI_3D 1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)/rA:17nCCCCNOHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-.866,1.5,0;.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;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;2.5981,3,0;

Duplicates ChEBI271436_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000271250-0000271499/ChEBI271436_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000271250-0000271499/ChEBI271436_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000271250-0000271499/ChEBI271436_p0.sdf

Formula	C₄H₁₁NO
MW	89.14
InChIKey	UEEJHVSXFDXPFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.4597
PSA	23.47
MR	25.3998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.00404
PM7_Total_Energy_ev	-1121.07097
PM7_Electronic_Energy_ev	-4699.07634
PM7_Dipole_Debye	1.56864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	2.429
PM7_COSMO_Area_square_ang	140.05
PM7_COSMO_Volue_cubic_ang	129.66
PM7_Electron_Affinity_ev	-2.429
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	11.331
PM7_Global_Hardness_ev	5.6655
PM7_Global_Softness_ev	0.17650692789691996
PM7_Chemical_Potential_ev	-3.2365
PM7_Electronigativity_ev	3.2365
PM7_Back_Donation_Energy_ev	-1.416375
PM7_Electrophilicity_ev	0.9244490556879358
OPENEYE_Name	2-(dimethylamino)ethanol
SMILES	CN(C)CCO
Canonical_SMILES	OCCN(C)C
InChI	1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
InChI_3D	1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)/rA:17nCCCCNOHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-.866,1.5,0;.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;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;2.5981,3,0;
Duplicates	ChEBI271436_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000271250-0000271499/ChEBI271436_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000271250-0000271499/ChEBI271436_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000271250-0000271499/ChEBI271436_p0.sdf