CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5861 (2543)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey DTZGSVQZSHOFEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 7

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 2.69

logP 1.1092

PSA 29.46

MR 55.7808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.35935

PM7_Total_Energy_ev -2250.69277

PM7_Electronic_Energy_ev -12375.21057

PM7_Dipole_Debye 2.15162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 253.15

PM7_COSMO_Volue_cubic_ang 250.77

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.3857567508232713

OPENEYE_Name (2~{S},3~{R})-2-[(~{E})-hept-1-en-3,5-diynyl]tetrahydropyran-3-ol

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

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

InChI 1/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3

InChI_3D 1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1

AuxInfo 1/0/N:12,4,2,1,3,5,7,8,6,9,11,10,14,13/rA:28cCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;s7;s7;s6;s8s10;s4;s9s10;s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;/rC:1.2649,5.0863,0;1.6106,6.0246,0;.9192,4.1479,0;1.9563,6.963,0;.5734,3.2096,0;1.2132,2.441,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.302,7.9013,0;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;2.7712,7.7285,0;1.8328,8.0742,0;2.4749,8.3705,0;2.9122,.4164,0;

Duplicates ChEBI5861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5861.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	DTZGSVQZSHOFEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	7
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	2.69
logP	1.1092
PSA	29.46
MR	55.7808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.35935
PM7_Total_Energy_ev	-2250.69277
PM7_Electronic_Energy_ev	-12375.21057
PM7_Dipole_Debye	2.15162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	253.15
PM7_COSMO_Volue_cubic_ang	250.77
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.3857567508232713
OPENEYE_Name	(2~{S},3~{R})-2-[(~{E})-hept-1-en-3,5-diynyl]tetrahydropyran-3-ol
SMILES	C(#CC=CC1C(CCCO1)O)C#CC
Canonical_SMILES	CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O
InChI	1/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3
InChI_3D	1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1
AuxInfo	1/0/N:12,4,2,1,3,5,7,8,6,9,11,10,14,13/rA:28cCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;s7;s7;s6;s8s10;s4;s9s10;s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;/rC:1.2649,5.0863,0;1.6106,6.0246,0;.9192,4.1479,0;1.9563,6.963,0;.5734,3.2096,0;1.2132,2.441,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.302,7.9013,0;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;2.7712,7.7285,0;1.8328,8.0742,0;2.4749,8.3705,0;2.9122,.4164,0;
Duplicates	ChEBI5861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5861.sdf