CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191587 (105372)

Formula C₁₄H₂₀O

MW 204.31

InChIKey LIPHCKNQPJXUQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

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 3.77

logP 3.6426

PSA 20.23

MR 66.5368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.28938

PM7_Total_Energy_ev -2284.84748

PM7_Electronic_Energy_ev -14815.68896

PM7_Dipole_Debye 1.86846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 271.24

PM7_COSMO_Volue_cubic_ang 291.69

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.1512334922587923

OPENEYE_Name (2~{E})-2-benzylideneheptan-1-ol

SMILES c1ccc(cc1)C=C(CCCCC)CO

Canonical_SMILES CCCCC/C(=Cc1ccccc1)/CO

InChI 1/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3

InChI_3D 1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11+

AuxInfo 1/0/N:9,12,14,1,13,2,3,4,5,10,7,11,6,8,15/E:(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8;s8;s9;s10;s12s13;s11;s1;s2;s3;s4;s5;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;5.1962,1.0104,0;1.7321,3.0104,0;.866,4.5104,0;4.3301,1.5104,0;2.5981,2.5104,0;3.4641,2.0104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;5.4462,1.4434,0;4.9462,.5774,0;5.6292,.7604,0;1.4821,2.5774,0;1.9821,3.4434,0;1.366,4.5104,0;.366,4.5104,0;4.0801,1.0774,0;4.5801,1.9434,0;2.8481,2.9434,0;2.3481,2.0774,0;3.2141,1.5774,0;3.7141,2.4434,0;1.299,5.7604,0;

Duplicates ChEBI191587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191587.sdf

Formula	C₁₄H₂₀O
MW	204.31
InChIKey	LIPHCKNQPJXUQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
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	3.77
logP	3.6426
PSA	20.23
MR	66.5368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.28938
PM7_Total_Energy_ev	-2284.84748
PM7_Electronic_Energy_ev	-14815.68896
PM7_Dipole_Debye	1.86846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	271.24
PM7_COSMO_Volue_cubic_ang	291.69
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.1512334922587923
OPENEYE_Name	(2~{E})-2-benzylideneheptan-1-ol
SMILES	c1ccc(cc1)C=C(CCCCC)CO
Canonical_SMILES	CCCCC/C(=Cc1ccccc1)/CO
InChI	1/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3
InChI_3D	1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11+
AuxInfo	1/0/N:9,12,14,1,13,2,3,4,5,10,7,11,6,8,15/E:(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8;s8;s9;s10;s12s13;s11;s1;s2;s3;s4;s5;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;5.1962,1.0104,0;1.7321,3.0104,0;.866,4.5104,0;4.3301,1.5104,0;2.5981,2.5104,0;3.4641,2.0104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;5.4462,1.4434,0;4.9462,.5774,0;5.6292,.7604,0;1.4821,2.5774,0;1.9821,3.4434,0;1.366,4.5104,0;.366,4.5104,0;4.0801,1.0774,0;4.5801,1.9434,0;2.8481,2.9434,0;2.3481,2.0774,0;3.2141,1.5774,0;3.7141,2.4434,0;1.299,5.7604,0;
Duplicates	ChEBI191587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191587.sdf