CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43003 (13192)

Formula C₇H₁₆O

MW 116.2

InChIKey BBMCTIGTTCKYKF-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 6

Unbranched_Chain 8

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 2.31

logP 1.9491

PSA 20.23

MR 36.9248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.82057

PM7_Total_Energy_ev -1371.87913

PM7_Electronic_Energy_ev -6667.63355

PM7_Dipole_Debye 1.93255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.522

PM7_LUMO_Energy_ev 2.869

PM7_COSMO_Area_square_ang 187.65

PM7_COSMO_Volue_cubic_ang 177.87

PM7_Electron_Affinity_ev -2.869

PM7_Ionization_Energy_ev 10.522

PM7_Energy_Gap_ev 13.391

PM7_Global_Hardness_ev 6.6955

PM7_Global_Softness_ev 0.14935404376073483

PM7_Chemical_Potential_ev -3.8265

PM7_Electronigativity_ev 3.8265

PM7_Back_Donation_Energy_ev -1.673875

PM7_Electrophilicity_ev 1.093428590097827

OPENEYE_Name heptan-1-ol

SMILES CCCCCCCO

Canonical_SMILES CCCCCCCO

InChI 1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChI_3D 1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:24nCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;.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;-.433,7.25,0;

Duplicates ChEBI43003

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43003.sdf

Formula	C₇H₁₆O
MW	116.2
InChIKey	BBMCTIGTTCKYKF-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	6
Unbranched_Chain	8
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	2.31
logP	1.9491
PSA	20.23
MR	36.9248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.82057
PM7_Total_Energy_ev	-1371.87913
PM7_Electronic_Energy_ev	-6667.63355
PM7_Dipole_Debye	1.93255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.522
PM7_LUMO_Energy_ev	2.869
PM7_COSMO_Area_square_ang	187.65
PM7_COSMO_Volue_cubic_ang	177.87
PM7_Electron_Affinity_ev	-2.869
PM7_Ionization_Energy_ev	10.522
PM7_Energy_Gap_ev	13.391
PM7_Global_Hardness_ev	6.6955
PM7_Global_Softness_ev	0.14935404376073483
PM7_Chemical_Potential_ev	-3.8265
PM7_Electronigativity_ev	3.8265
PM7_Back_Donation_Energy_ev	-1.673875
PM7_Electrophilicity_ev	1.093428590097827
OPENEYE_Name	heptan-1-ol
SMILES	CCCCCCCO
Canonical_SMILES	CCCCCCCO
InChI	1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI_3D	1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:24nCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;.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;-.433,7.25,0;
Duplicates	ChEBI43003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43003.sdf