CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15870 (5233)

Formula C₅H₁₄NO₂

MW 120.17

InChIKey HEHORKLRCFPRON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -0.9967

PSA 40.46

MR 30.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.16719

PM7_Total_Energy_ev -1573.33049

PM7_Electronic_Energy_ev -7782.75379

PM7_Dipole_Debye 5.14011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.208

PM7_LUMO_Energy_ev -4.386

PM7_COSMO_Area_square_ang 163.63

PM7_COSMO_Volue_cubic_ang 167.91

PM7_Electron_Affinity_ev 4.386

PM7_Ionization_Energy_ev 15.208

PM7_Energy_Gap_ev 10.822

PM7_Global_Hardness_ev 5.411

PM7_Global_Softness_ev 0.18480872297172427

PM7_Chemical_Potential_ev -9.797

PM7_Electronigativity_ev 9.797

PM7_Back_Donation_Energy_ev -1.35275

PM7_Electrophilicity_ev 8.869082332286084

OPENEYE_Name 2,2-dihydroxyethyl(trimethyl)ammonium

SMILES C[N+](C)(C)CC(O)O

Canonical_SMILES OC(C[N+](C)(C)C)O

InChI 1/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1

InChI_3D 1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(7,8)/CRV:6+1/rA:22nCCCCCN+OOHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s8;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;-1,3,0;1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;0,3.5,0;-1.25,3.433,0;1.25,3.433,0;

Duplicates ChEBI15870

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15870.sdf

Formula	C₅H₁₄NO₂
MW	120.17
InChIKey	HEHORKLRCFPRON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-0.9967
PSA	40.46
MR	30.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.16719
PM7_Total_Energy_ev	-1573.33049
PM7_Electronic_Energy_ev	-7782.75379
PM7_Dipole_Debye	5.14011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.208
PM7_LUMO_Energy_ev	-4.386
PM7_COSMO_Area_square_ang	163.63
PM7_COSMO_Volue_cubic_ang	167.91
PM7_Electron_Affinity_ev	4.386
PM7_Ionization_Energy_ev	15.208
PM7_Energy_Gap_ev	10.822
PM7_Global_Hardness_ev	5.411
PM7_Global_Softness_ev	0.18480872297172427
PM7_Chemical_Potential_ev	-9.797
PM7_Electronigativity_ev	9.797
PM7_Back_Donation_Energy_ev	-1.35275
PM7_Electrophilicity_ev	8.869082332286084
OPENEYE_Name	2,2-dihydroxyethyl(trimethyl)ammonium
SMILES	C[N+](C)(C)CC(O)O
Canonical_SMILES	OC(C[N+](C)(C)C)O
InChI	1/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1
InChI_3D	1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(7,8)/CRV:6+1/rA:22nCCCCCN+OOHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s8;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;-1,3,0;1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;0,3.5,0;-1.25,3.433,0;1.25,3.433,0;
Duplicates	ChEBI15870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15870.sdf