CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187061 (101514)

Formula C₇H₁₄O

MW 114.19

InChIKey KZUFTCBJDQXWOJ-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 4

Unbranched_Chain 5

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 1.29

logP 1.7235

PSA 20.23

MR 36.4508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.92154

PM7_Total_Energy_ev -1344.26245

PM7_Electronic_Energy_ev -6488.73821

PM7_Dipole_Debye 2.09375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 1.204

PM7_COSMO_Area_square_ang 177

PM7_COSMO_Volue_cubic_ang 172.69

PM7_Electron_Affinity_ev -1.204

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 10.837

PM7_Global_Hardness_ev 5.4185

PM7_Global_Softness_ev 0.1845529205499677

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -1.354625

PM7_Electrophilicity_ev 1.639015433237981

OPENEYE_Name (~{Z},2~{S})-hept-4-en-2-ol

SMILES C(=CCC(C)O)CC

Canonical_SMILES CC/C=CC[C@@H](O)C

InChI 1/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3

InChI_3D 1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4-/t7-/m0/s1

AuxInfo 1/0/N:3,4,5,1,2,6,7,8/rA:22cCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4s6;s7;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;

Duplicates ChEBI187061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187061.sdf

Formula	C₇H₁₄O
MW	114.19
InChIKey	KZUFTCBJDQXWOJ-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	4
Unbranched_Chain	5
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	1.29
logP	1.7235
PSA	20.23
MR	36.4508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.92154
PM7_Total_Energy_ev	-1344.26245
PM7_Electronic_Energy_ev	-6488.73821
PM7_Dipole_Debye	2.09375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	1.204
PM7_COSMO_Area_square_ang	177
PM7_COSMO_Volue_cubic_ang	172.69
PM7_Electron_Affinity_ev	-1.204
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	10.837
PM7_Global_Hardness_ev	5.4185
PM7_Global_Softness_ev	0.1845529205499677
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-1.354625
PM7_Electrophilicity_ev	1.639015433237981
OPENEYE_Name	(~{Z},2~{S})-hept-4-en-2-ol
SMILES	C(=CCC(C)O)CC
Canonical_SMILES	CC/C=CC[C@@H](O)C
InChI	1/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3
InChI_3D	1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4-/t7-/m0/s1
AuxInfo	1/0/N:3,4,5,1,2,6,7,8/rA:22cCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4s6;s7;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;
Duplicates	ChEBI187061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187061.sdf