CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189165 (103417)

Formula C₁₂H₁₂O₃

MW 204.22

InChIKey MQNPAODYALMZAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.2215

PSA 38.69

MR 55.885

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.75394

PM7_Total_Energy_ev -2521.00142

PM7_Electronic_Energy_ev -15458.75949

PM7_Dipole_Debye 1.292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 218.06

PM7_COSMO_Volue_cubic_ang 235.33

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.7172974639367147

OPENEYE_Name (1~{R},10~{S},11~{S})-11-methyl-12,13-dioxatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5,8-tetraen-3-ol

SMILES c1cc2c(c(c1)O)C3OC(C=C2)C(O3)C

Canonical_SMILES C[C@@H]1O[C@@H]2O[C@H]1C=Cc1c2c(O)ccc1

InChI 1/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3

InChI_3D 1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3/t7-,10-,12+/m0/s1

AuxInfo 1/0/N:12,1,2,3,7,8,11,4,6,10,5,9,15,14,13/rA:27cCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s5;s8;s10;s11;s9s10;s9s11;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s15;/rC:;1,0,0;-.5,2.5981,0;1.5,.866,0;1,1.7321,0;0,1.7321,0;4.8406,2.417,0;4.0316,3.0048,0;1.5,2.5981,0;3.118,2.5981,0;2.809,3.5491,0;2.6261,5.2895,0;2.309,2.0103,0;1.809,3.5491,0;-.5,.866,0;-.25,.433,0;1.25,-.433,0;-1,2.5981,0;5.2974,2.6204,0;4.0838,3.5021,0;1.0432,2.8014,0;3.368,2.1651,0;3.2981,3.6531,0;2.1288,5.2373,0;3.1234,5.3418,0;2.5738,5.7868,0;-1,.866,0;

Duplicates ChEBI189165

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189165.sdf

Formula	C₁₂H₁₂O₃
MW	204.22
InChIKey	MQNPAODYALMZAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.2215
PSA	38.69
MR	55.885
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.75394
PM7_Total_Energy_ev	-2521.00142
PM7_Electronic_Energy_ev	-15458.75949
PM7_Dipole_Debye	1.292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	218.06
PM7_COSMO_Volue_cubic_ang	235.33
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.7172974639367147
OPENEYE_Name	(1~{R},10~{S},11~{S})-11-methyl-12,13-dioxatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5,8-tetraen-3-ol
SMILES	c1cc2c(c(c1)O)C3OC(C=C2)C(O3)C
Canonical_SMILES	C[C@@H]1O[C@@H]2O[C@H]1C=Cc1c2c(O)ccc1
InChI	1/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3
InChI_3D	1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3/t7-,10-,12+/m0/s1
AuxInfo	1/0/N:12,1,2,3,7,8,11,4,6,10,5,9,15,14,13/rA:27cCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s5;s8;s10;s11;s9s10;s9s11;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s15;/rC:;1,0,0;-.5,2.5981,0;1.5,.866,0;1,1.7321,0;0,1.7321,0;4.8406,2.417,0;4.0316,3.0048,0;1.5,2.5981,0;3.118,2.5981,0;2.809,3.5491,0;2.6261,5.2895,0;2.309,2.0103,0;1.809,3.5491,0;-.5,.866,0;-.25,.433,0;1.25,-.433,0;-1,2.5981,0;5.2974,2.6204,0;4.0838,3.5021,0;1.0432,2.8014,0;3.368,2.1651,0;3.2981,3.6531,0;2.1288,5.2373,0;3.1234,5.3418,0;2.5738,5.7868,0;-1,.866,0;
Duplicates	ChEBI189165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189165.sdf