CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179848_s0 (95776)

Formula C₈H₁₈O₂

MW 146.23

InChIKey DCTMXCOHGKSXIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.31

PSA 40.46

MR 42.8936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.5328

PM7_Total_Energy_ev -1817.10317

PM7_Electronic_Energy_ev -9518.57846

PM7_Dipole_Debye 2.53751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev 2.787

PM7_COSMO_Area_square_ang 214.22

PM7_COSMO_Volue_cubic_ang 210.46

PM7_Electron_Affinity_ev -2.787

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 13.241

PM7_Global_Hardness_ev 6.6205

PM7_Global_Softness_ev 0.1510459935050223

PM7_Chemical_Potential_ev -3.8335

PM7_Electronigativity_ev 3.8335

PM7_Back_Donation_Energy_ev -1.655125

PM7_Electrophilicity_ev 1.1098649837625556

OPENEYE_Name (3~{S})-octane-1,3-diol

SMILES CCCCCC(CCO)O

Canonical_SMILES CCCCC[C@@H](CCO)O

InChI 1/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3

InChI_3D 1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,6,0;0,7,0;0,5,0;0,8,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,6,0;-.5,6,0;-.5,7,0;.5,7,0;.5,5,0;-.433,8.25,0;-1.25,4.567,0;

Duplicates ChEBI179848_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179848_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179848_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179848_s0.sdf

Formula	C₈H₁₈O₂
MW	146.23
InChIKey	DCTMXCOHGKSXIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.31
PSA	40.46
MR	42.8936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.5328
PM7_Total_Energy_ev	-1817.10317
PM7_Electronic_Energy_ev	-9518.57846
PM7_Dipole_Debye	2.53751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	2.787
PM7_COSMO_Area_square_ang	214.22
PM7_COSMO_Volue_cubic_ang	210.46
PM7_Electron_Affinity_ev	-2.787
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	13.241
PM7_Global_Hardness_ev	6.6205
PM7_Global_Softness_ev	0.1510459935050223
PM7_Chemical_Potential_ev	-3.8335
PM7_Electronigativity_ev	3.8335
PM7_Back_Donation_Energy_ev	-1.655125
PM7_Electrophilicity_ev	1.1098649837625556
OPENEYE_Name	(3~{S})-octane-1,3-diol
SMILES	CCCCCC(CCO)O
Canonical_SMILES	CCCCC[C@@H](CCO)O
InChI	1/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3
InChI_3D	1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,6,0;0,7,0;0,5,0;0,8,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,6,0;-.5,6,0;-.5,7,0;.5,7,0;.5,5,0;-.433,8.25,0;-1.25,4.567,0;
Duplicates	ChEBI179848_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179848_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179848_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179848_s0.sdf