CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179171 (95213)

Formula C₇H₁₆O

MW 116.2

InChIKey ICBJCVRQDSQPGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.2131

PSA 9.23

MR 36.848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.39329

PM7_Total_Energy_ev -1371.47039

PM7_Electronic_Energy_ev -6711.69457

PM7_Dipole_Debye 1.5918

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev 2.39

PM7_COSMO_Area_square_ang 188.96

PM7_COSMO_Volue_cubic_ang 179.2

PM7_Electron_Affinity_ev -2.39

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 12.233

PM7_Global_Hardness_ev 6.1165

PM7_Global_Softness_ev 0.16349219324777242

PM7_Chemical_Potential_ev -3.7265

PM7_Electronigativity_ev 3.7265

PM7_Back_Donation_Energy_ev -1.529125

PM7_Electrophilicity_ev 1.1351918785253003

OPENEYE_Name 1-methoxyhexane

SMILES CCCCCCOC

Canonical_SMILES CCCCCCOC

InChI 1/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3

InChI_3D 1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:24nCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;.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;

Duplicates ChEBI179171

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179171.sdf

Formula	C₇H₁₆O
MW	116.2
InChIKey	ICBJCVRQDSQPGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.2131
PSA	9.23
MR	36.848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.39329
PM7_Total_Energy_ev	-1371.47039
PM7_Electronic_Energy_ev	-6711.69457
PM7_Dipole_Debye	1.5918
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	2.39
PM7_COSMO_Area_square_ang	188.96
PM7_COSMO_Volue_cubic_ang	179.2
PM7_Electron_Affinity_ev	-2.39
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	12.233
PM7_Global_Hardness_ev	6.1165
PM7_Global_Softness_ev	0.16349219324777242
PM7_Chemical_Potential_ev	-3.7265
PM7_Electronigativity_ev	3.7265
PM7_Back_Donation_Energy_ev	-1.529125
PM7_Electrophilicity_ev	1.1351918785253003
OPENEYE_Name	1-methoxyhexane
SMILES	CCCCCCOC
Canonical_SMILES	CCCCCCOC
InChI	1/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
InChI_3D	1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:24nCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;.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;
Duplicates	ChEBI179171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179171.sdf