CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179443_s0 (95438)

Formula C₆H₁₄O₃

MW 134.17

InChIKey ZWVMLYRJXORSEP-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 8

Unbranched_Chain 5

Chiral_Centers 1

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 -0.71

logP -0.4978

PSA 60.69

MR 34.4414

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.58049

PM7_Total_Energy_ev -1812.28216

PM7_Electronic_Energy_ev -8397.74077

PM7_Dipole_Debye 1.88644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.497

PM7_LUMO_Energy_ev 2.234

PM7_COSMO_Area_square_ang 185.78

PM7_COSMO_Volue_cubic_ang 178.51

PM7_Electron_Affinity_ev -2.234

PM7_Ionization_Energy_ev 10.497

PM7_Energy_Gap_ev 12.731

PM7_Global_Hardness_ev 6.3655

PM7_Global_Softness_ev 0.15709685020815334

PM7_Chemical_Potential_ev -4.1315

PM7_Electronigativity_ev 4.1315

PM7_Back_Donation_Energy_ev -1.591375

PM7_Electrophilicity_ev 1.3407660238787211

OPENEYE_Name (2~{S})-hexane-1,2,6-triol

SMILES C(CCO)CC(CO)O

Canonical_SMILES OCCCC[C@@H](CO)O

InChI 1/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

InChI_3D 1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:23cCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-2,0,0;3,0,0;-4,0,0;-2,-1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3,-.5,0;-3,.5,0;-2,.5,0;3.25,.433,0;-4.25,-.433,0;-1.567,-1.25,0;

Duplicates ChEBI179443_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179443_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179443_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179443_s0.sdf

Formula	C₆H₁₄O₃
MW	134.17
InChIKey	ZWVMLYRJXORSEP-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	8
Unbranched_Chain	5
Chiral_Centers	1
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	-0.71
logP	-0.4978
PSA	60.69
MR	34.4414
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.58049
PM7_Total_Energy_ev	-1812.28216
PM7_Electronic_Energy_ev	-8397.74077
PM7_Dipole_Debye	1.88644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.497
PM7_LUMO_Energy_ev	2.234
PM7_COSMO_Area_square_ang	185.78
PM7_COSMO_Volue_cubic_ang	178.51
PM7_Electron_Affinity_ev	-2.234
PM7_Ionization_Energy_ev	10.497
PM7_Energy_Gap_ev	12.731
PM7_Global_Hardness_ev	6.3655
PM7_Global_Softness_ev	0.15709685020815334
PM7_Chemical_Potential_ev	-4.1315
PM7_Electronigativity_ev	4.1315
PM7_Back_Donation_Energy_ev	-1.591375
PM7_Electrophilicity_ev	1.3407660238787211
OPENEYE_Name	(2~{S})-hexane-1,2,6-triol
SMILES	C(CCO)CC(CO)O
Canonical_SMILES	OCCCC[C@@H](CO)O
InChI	1/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
InChI_3D	1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:23cCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-2,0,0;3,0,0;-4,0,0;-2,-1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3,-.5,0;-3,.5,0;-2,.5,0;3.25,.433,0;-4.25,-.433,0;-1.567,-1.25,0;
Duplicates	ChEBI179443_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179443_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179443_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179443_s0.sdf