CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25644 (7507)

Formula C₈H₁₈O₂

MW 146.23

InChIKey BESWQAXCVAOXFV-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 10

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 2.42

logP 2.8365

PSA 29.46

MR 43.2268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.96087

PM7_Total_Energy_ev -1814.44087

PM7_Electronic_Energy_ev -9198.36902

PM7_Dipole_Debye 1.92598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.074

PM7_LUMO_Energy_ev 0.694

PM7_COSMO_Area_square_ang 220.4

PM7_COSMO_Volue_cubic_ang 213.05

PM7_Electron_Affinity_ev -0.694

PM7_Ionization_Energy_ev 10.074

PM7_Energy_Gap_ev 10.768

PM7_Global_Hardness_ev 5.384

PM7_Global_Softness_ev 0.18573551263001487

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.346

PM7_Electrophilicity_ev 2.042728454680535

OPENEYE_Name 1-hydroperoxyoctane

SMILES CCCCCCCCOO

Canonical_SMILES CCCCCCCCOO

InChI 1/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3

InChI_3D 1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28nCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;.866,8.5,0;0,8,0;.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;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;.866,9,0;

Duplicates ChEBI25644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25644.sdf

Formula	C₈H₁₈O₂
MW	146.23
InChIKey	BESWQAXCVAOXFV-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	10
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	2.42
logP	2.8365
PSA	29.46
MR	43.2268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.96087
PM7_Total_Energy_ev	-1814.44087
PM7_Electronic_Energy_ev	-9198.36902
PM7_Dipole_Debye	1.92598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.074
PM7_LUMO_Energy_ev	0.694
PM7_COSMO_Area_square_ang	220.4
PM7_COSMO_Volue_cubic_ang	213.05
PM7_Electron_Affinity_ev	-0.694
PM7_Ionization_Energy_ev	10.074
PM7_Energy_Gap_ev	10.768
PM7_Global_Hardness_ev	5.384
PM7_Global_Softness_ev	0.18573551263001487
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.346
PM7_Electrophilicity_ev	2.042728454680535
OPENEYE_Name	1-hydroperoxyoctane
SMILES	CCCCCCCCOO
Canonical_SMILES	CCCCCCCCOO
InChI	1/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3
InChI_3D	1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28nCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;.866,8.5,0;0,8,0;.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;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;.866,9,0;
Duplicates	ChEBI25644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25644.sdf