CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187575 (101987)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey ZXPADFNEYYDQFL-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.7855

PSA 37.3

MR 49.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.07252

PM7_Total_Energy_ev -1952.29015

PM7_Electronic_Energy_ev -10127.40787

PM7_Dipole_Debye 3.90255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 199.6

PM7_COSMO_Volue_cubic_ang 205.43

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.212843438288667

OPENEYE_Name 2-hydroxy-6-isopropenyl-cyclohepta-2,4,6-trien-1-one

SMILES c1cc(cc(=O)c(c1)O)C(=C)C

Canonical_SMILES CC(=C)c1cccc(c(=O)c1)O

InChI 1/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)

AuxInfo 1/1/N:8,10,1,2,3,4,9,5,6,7,12,11/F:m/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3;s4s6;;s5d8;s9;d7;s6;s1;s2;s3;s4;s8;s8;s10;s10;s10;s12;/rC:;.9067,.4218,0;-.2348,-.9793,0;2.0268,-1.0034,0;1.8095,-.0242,0;.3849,-1.7722,0;1.3907,-1.7794,0;3.5242,.2202,0;2.5963,.593,0;2.4552,1.583,0;1.8153,-2.6848,0;-.0566,-2.6695,0;-.3871,.3165,0;.9126,.9218,0;-.7234,-1.0855,0;2.5132,-1.1194,0;3.9176,.5288,0;3.5948,-.2748,0;1.9602,1.5124,0;2.9502,1.6535,0;2.3847,2.078,0;.2215,-3.085,0;

Duplicates ChEBI187575

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187575.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	ZXPADFNEYYDQFL-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.7855
PSA	37.3
MR	49.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.07252
PM7_Total_Energy_ev	-1952.29015
PM7_Electronic_Energy_ev	-10127.40787
PM7_Dipole_Debye	3.90255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	199.6
PM7_COSMO_Volue_cubic_ang	205.43
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.212843438288667
OPENEYE_Name	2-hydroxy-6-isopropenyl-cyclohepta-2,4,6-trien-1-one
SMILES	c1cc(cc(=O)c(c1)O)C(=C)C
Canonical_SMILES	CC(=C)c1cccc(c(=O)c1)O
InChI	1/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)
AuxInfo	1/1/N:8,10,1,2,3,4,9,5,6,7,12,11/F:m/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3;s4s6;;s5d8;s9;d7;s6;s1;s2;s3;s4;s8;s8;s10;s10;s10;s12;/rC:;.9067,.4218,0;-.2348,-.9793,0;2.0268,-1.0034,0;1.8095,-.0242,0;.3849,-1.7722,0;1.3907,-1.7794,0;3.5242,.2202,0;2.5963,.593,0;2.4552,1.583,0;1.8153,-2.6848,0;-.0566,-2.6695,0;-.3871,.3165,0;.9126,.9218,0;-.7234,-1.0855,0;2.5132,-1.1194,0;3.9176,.5288,0;3.5948,-.2748,0;1.9602,1.5124,0;2.9502,1.6535,0;2.3847,2.078,0;.2215,-3.085,0;
Duplicates	ChEBI187575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187575.sdf