CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44009 (13314)

Formula C₈H₁₈O

MW 130.23

InChIKey BWDBEAQIHAEVLV-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 0

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 2.56

logP 2.1951

PSA 20.23

MR 41.7318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.45878

PM7_Total_Energy_ev -1521.80793

PM7_Electronic_Energy_ev -8116.6796

PM7_Dipole_Debye 1.9047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev 2.884

PM7_COSMO_Area_square_ang 200.88

PM7_COSMO_Volue_cubic_ang 201.36

PM7_Electron_Affinity_ev -2.884

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 13.395

PM7_Global_Hardness_ev 6.6975

PM7_Global_Softness_ev 0.14930944382232175

PM7_Chemical_Potential_ev -3.8135

PM7_Electronigativity_ev 3.8135

PM7_Back_Donation_Energy_ev -1.674375

PM7_Electrophilicity_ev 1.0856873646883165

OPENEYE_Name 6-methylheptan-1-ol

SMILES CC(C)CCCCCO

Canonical_SMILES OCCCCCC(C)C

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)/rA:27nCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1,1,0;0,4,0;0,3,0;0,5,0;0,2,0;0,6,0;0,1,0;0,7,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,2,0;-.5,2,0;-.5,6,0;.5,6,0;-.5,1,0;-.433,7.25,0;

Duplicates ChEBI44009

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44009.sdf

Formula	C₈H₁₈O
MW	130.23
InChIKey	BWDBEAQIHAEVLV-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	0
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	2.56
logP	2.1951
PSA	20.23
MR	41.7318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.45878
PM7_Total_Energy_ev	-1521.80793
PM7_Electronic_Energy_ev	-8116.6796
PM7_Dipole_Debye	1.9047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	2.884
PM7_COSMO_Area_square_ang	200.88
PM7_COSMO_Volue_cubic_ang	201.36
PM7_Electron_Affinity_ev	-2.884
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	13.395
PM7_Global_Hardness_ev	6.6975
PM7_Global_Softness_ev	0.14930944382232175
PM7_Chemical_Potential_ev	-3.8135
PM7_Electronigativity_ev	3.8135
PM7_Back_Donation_Energy_ev	-1.674375
PM7_Electrophilicity_ev	1.0856873646883165
OPENEYE_Name	6-methylheptan-1-ol
SMILES	CC(C)CCCCCO
Canonical_SMILES	OCCCCCC(C)C
InChI	1/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)/rA:27nCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1,1,0;0,4,0;0,3,0;0,5,0;0,2,0;0,6,0;0,1,0;0,7,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,2,0;-.5,2,0;-.5,6,0;.5,6,0;-.5,1,0;-.433,7.25,0;
Duplicates	ChEBI44009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44009.sdf