CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188367 (102697)

Formula C₇H₁₄O

MW 114.19

InChIKey CUKAXHVLXKIPKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

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 1.25

logP 1.7251

PSA 20.23

MR 36.4508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.56103

PM7_Total_Energy_ev -1344.17166

PM7_Electronic_Energy_ev -6240.07761

PM7_Dipole_Debye 1.93786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev 1.095

PM7_COSMO_Area_square_ang 182.56

PM7_COSMO_Volue_cubic_ang 170.99

PM7_Electron_Affinity_ev -1.095

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 10.842

PM7_Global_Hardness_ev 5.421

PM7_Global_Softness_ev 0.18446781036709095

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -1.35525

PM7_Electrophilicity_ev 1.7260907581627005

OPENEYE_Name (~{E})-hept-4-en-1-ol

SMILES C(=CCCCO)CC

Canonical_SMILES OCCC/C=C/CC

InChI 1/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3

InChI_3D 1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3+

AuxInfo 1/0/N:3,4,1,2,5,6,7,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;s1s3;s2;s5;s6;s7;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2,-4.3301,0;

Duplicates ChEBI188367;ChEBI190000

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188367.sdf

Formula	C₇H₁₄O
MW	114.19
InChIKey	CUKAXHVLXKIPKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
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	1.25
logP	1.7251
PSA	20.23
MR	36.4508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.56103
PM7_Total_Energy_ev	-1344.17166
PM7_Electronic_Energy_ev	-6240.07761
PM7_Dipole_Debye	1.93786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	1.095
PM7_COSMO_Area_square_ang	182.56
PM7_COSMO_Volue_cubic_ang	170.99
PM7_Electron_Affinity_ev	-1.095
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	10.842
PM7_Global_Hardness_ev	5.421
PM7_Global_Softness_ev	0.18446781036709095
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-1.35525
PM7_Electrophilicity_ev	1.7260907581627005
OPENEYE_Name	(~{E})-hept-4-en-1-ol
SMILES	C(=CCCCO)CC
Canonical_SMILES	OCCC/C=C/CC
InChI	1/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3
InChI_3D	1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3+
AuxInfo	1/0/N:3,4,1,2,5,6,7,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;s1s3;s2;s5;s6;s7;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2,-4.3301,0;
Duplicates	ChEBI188367;ChEBI190000
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188367.sdf