CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34657_s0 (11144)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey WFJPISZWZQHNLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 1.1126

PSA 29.46

MR 63.5568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.88509

PM7_Total_Energy_ev -2494.86806

PM7_Electronic_Energy_ev -13942.1938

PM7_Dipole_Debye 3.01101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 283.74

PM7_COSMO_Volue_cubic_ang 280.15

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.648800114155251

OPENEYE_Name (2~{S},3~{S})-2-[(~{E})-non-1-en-3,5,7-triynyl]tetrahydropyran-3-ol

SMILES C(#CC#CC)C#CC=CC1C(CCCO1)O

Canonical_SMILES CC#CC#CC#C/C=C/[C@@H]1OCCC[C@@H]1O

InChI 1/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3

InChI_3D 1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14-/m0/s1

AuxInfo 1/0/N:14,6,4,2,1,3,5,7,9,10,8,11,13,12,16,15/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;;s9;s9;s8;s10s12;s6;s11s12;s13;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;/rC:1.6106,6.0246,0;1.9563,6.963,0;1.2649,5.0863,0;2.302,7.9013,0;.9192,4.1479,0;2.6477,8.8396,0;.5734,3.2096,0;1.2132,2.441,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.9934,9.778,0;0,2.0104,0;2.5912,.7997,0;.0807,3.1247,0;1.706,2.5259,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.4626,9.6051,0;2.5243,9.9508,0;3.1663,10.2472,0;2.9122,.4164,0;

Duplicates ChEBI34657_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34657_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34657_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34657_s0.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	WFJPISZWZQHNLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	1.1126
PSA	29.46
MR	63.5568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.88509
PM7_Total_Energy_ev	-2494.86806
PM7_Electronic_Energy_ev	-13942.1938
PM7_Dipole_Debye	3.01101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	283.74
PM7_COSMO_Volue_cubic_ang	280.15
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.648800114155251
OPENEYE_Name	(2~{S},3~{S})-2-[(~{E})-non-1-en-3,5,7-triynyl]tetrahydropyran-3-ol
SMILES	C(#CC#CC)C#CC=CC1C(CCCO1)O
Canonical_SMILES	CC#CC#CC#C/C=C/[C@@H]1OCCC[C@@H]1O
InChI	1/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3
InChI_3D	1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14-/m0/s1
AuxInfo	1/0/N:14,6,4,2,1,3,5,7,9,10,8,11,13,12,16,15/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;;s9;s9;s8;s10s12;s6;s11s12;s13;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s16;/rC:1.6106,6.0246,0;1.9563,6.963,0;1.2649,5.0863,0;2.302,7.9013,0;.9192,4.1479,0;2.6477,8.8396,0;.5734,3.2096,0;1.2132,2.441,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.9934,9.778,0;0,2.0104,0;2.5912,.7997,0;.0807,3.1247,0;1.706,2.5259,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.4626,9.6051,0;2.5243,9.9508,0;3.1663,10.2472,0;2.9122,.4164,0;
Duplicates	ChEBI34657_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34657_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34657_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34657_s0.sdf