CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37869_s0 (12184)

Formula C₈H₁₈O

MW 130.23

InChIKey SJWFXCIHNDVPSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.3376

PSA 20.23

MR 41.7318

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.444

PM7_Total_Energy_ev -1521.9946

PM7_Electronic_Energy_ev -8015.42236

PM7_Dipole_Debye 1.84581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev 3.027

PM7_COSMO_Area_square_ang 204.69

PM7_COSMO_Volue_cubic_ang 199.67

PM7_Electron_Affinity_ev -3.027

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 13.533

PM7_Global_Hardness_ev 6.7665

PM7_Global_Softness_ev 0.14778689130274145

PM7_Chemical_Potential_ev -3.7395

PM7_Electronigativity_ev 3.7395

PM7_Back_Donation_Energy_ev -1.691625

PM7_Electrophilicity_ev 1.0333156173797384

OPENEYE_Name (2~{R})-octan-2-ol

SMILES CCCCCCC(C)O

Canonical_SMILES CCCCCC[C@H](O)C

InChI 1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:27cCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;0,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;1,6,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,7,0;.5,7,0;0,7.5,0;-.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;1.25,6.433,0;

Duplicates ChEBI37869_s0;ChEBI37870;ChEBI37871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37869_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37869_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37869_s0.sdf

Formula	C₈H₁₈O
MW	130.23
InChIKey	SJWFXCIHNDVPSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.3376
PSA	20.23
MR	41.7318
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.444
PM7_Total_Energy_ev	-1521.9946
PM7_Electronic_Energy_ev	-8015.42236
PM7_Dipole_Debye	1.84581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	3.027
PM7_COSMO_Area_square_ang	204.69
PM7_COSMO_Volue_cubic_ang	199.67
PM7_Electron_Affinity_ev	-3.027
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	13.533
PM7_Global_Hardness_ev	6.7665
PM7_Global_Softness_ev	0.14778689130274145
PM7_Chemical_Potential_ev	-3.7395
PM7_Electronigativity_ev	3.7395
PM7_Back_Donation_Energy_ev	-1.691625
PM7_Electrophilicity_ev	1.0333156173797384
OPENEYE_Name	(2~{R})-octan-2-ol
SMILES	CCCCCCC(C)O
Canonical_SMILES	CCCCCC[C@H](O)C
InChI	1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:27cCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;0,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;1,6,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,7,0;.5,7,0;0,7.5,0;-.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;1.25,6.433,0;
Duplicates	ChEBI37869_s0;ChEBI37870;ChEBI37871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37869_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37869_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37869_s0.sdf