CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183310 (98132)

Formula C₆H₁₄O₃

MW 134.17

InChIKey ZJCCRDAZUWHFQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.6403

PSA 60.69

MR 34.1814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.37904

PM7_Total_Energy_ev -1811.94956

PM7_Electronic_Energy_ev -9087.48396

PM7_Dipole_Debye 1.5877

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev 2.626

PM7_COSMO_Area_square_ang 171.47

PM7_COSMO_Volue_cubic_ang 179.49

PM7_Electron_Affinity_ev -2.626

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 12.964

PM7_Global_Hardness_ev 6.482

PM7_Global_Softness_ev 0.154273372415921

PM7_Chemical_Potential_ev -3.856

PM7_Electronigativity_ev 3.856

PM7_Back_Donation_Energy_ev -1.6205

PM7_Electrophilicity_ev 1.146925023141006

OPENEYE_Name 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

SMILES CCC(CO)(CO)CO

Canonical_SMILES CCC(CO)(CO)CO

InChI 1/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

InChI_3D 1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(3,4,5)(7,8,9)/rA:23nCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;;;;s2s3s4s5;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;/rC:;1,0,0;2,-1,0;2,1,0;3,0,0;2,0,0;2,-2,0;2,2,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,1,0;1.5,1,0;3,-.5,0;3,.5,0;1.567,-2.25,0;2.433,2.25,0;4.25,-.433,0;

Duplicates ChEBI183310

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183310.sdf

Formula	C₆H₁₄O₃
MW	134.17
InChIKey	ZJCCRDAZUWHFQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.6403
PSA	60.69
MR	34.1814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.37904
PM7_Total_Energy_ev	-1811.94956
PM7_Electronic_Energy_ev	-9087.48396
PM7_Dipole_Debye	1.5877
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	2.626
PM7_COSMO_Area_square_ang	171.47
PM7_COSMO_Volue_cubic_ang	179.49
PM7_Electron_Affinity_ev	-2.626
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	12.964
PM7_Global_Hardness_ev	6.482
PM7_Global_Softness_ev	0.154273372415921
PM7_Chemical_Potential_ev	-3.856
PM7_Electronigativity_ev	3.856
PM7_Back_Donation_Energy_ev	-1.6205
PM7_Electrophilicity_ev	1.146925023141006
OPENEYE_Name	2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILES	CCC(CO)(CO)CO
Canonical_SMILES	CCC(CO)(CO)CO
InChI	1/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
InChI_3D	1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(3,4,5)(7,8,9)/rA:23nCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;;;;s2s3s4s5;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;s9;/rC:;1,0,0;2,-1,0;2,1,0;3,0,0;2,0,0;2,-2,0;2,2,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,1,0;1.5,1,0;3,-.5,0;3,.5,0;1.567,-2.25,0;2.433,2.25,0;4.25,-.433,0;
Duplicates	ChEBI183310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183310.sdf