CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188385 (2530361)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey PQSAZKPYHXPOFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.862

PSA 38.69

MR 53.474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.67323

PM7_Total_Energy_ev -2425.9558

PM7_Electronic_Energy_ev -14286.32645

PM7_Dipole_Debye 1.59034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 224.12

PM7_COSMO_Volue_cubic_ang 234.51

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.0912725663716816

OPENEYE_Name (3~{S})-8-methoxy-3-methyl-isochroman-6-ol

SMILES c1c2c(c(cc1O)OC)COC(C2)C

Canonical_SMILES COc1cc(O)cc2c1CO[C@H](C2)C

InChI 1/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3

InChI_3D 1S/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:10,11,7,1,2,8,9,3,5,4,6,13,14,12/rA:28cCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s9;;s8s9;s5;s6s11;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;5.2002,.2965,0;1.7332,3.7641,0;3.4774,1.0034,0;-.8653,-.5013,0;.8674,3.2638,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;2.2833,1.8935,0;2.927,1.8936,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;1.4831,4.197,0;1.9834,3.3312,0;2.1662,4.0143,0;-.8646,-1.0013,0;

Duplicates CHEMBL5188385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188385.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	PQSAZKPYHXPOFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.862
PSA	38.69
MR	53.474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.67323
PM7_Total_Energy_ev	-2425.9558
PM7_Electronic_Energy_ev	-14286.32645
PM7_Dipole_Debye	1.59034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	224.12
PM7_COSMO_Volue_cubic_ang	234.51
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.0912725663716816
OPENEYE_Name	(3~{S})-8-methoxy-3-methyl-isochroman-6-ol
SMILES	c1c2c(c(cc1O)OC)COC(C2)C
Canonical_SMILES	COc1cc(O)cc2c1CO[C@H](C2)C
InChI	1/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3
InChI_3D	1S/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:10,11,7,1,2,8,9,3,5,4,6,13,14,12/rA:28cCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s9;;s8s9;s5;s6s11;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;5.2002,.2965,0;1.7332,3.7641,0;3.4774,1.0034,0;-.8653,-.5013,0;.8674,3.2638,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;2.2833,1.8935,0;2.927,1.8936,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;1.4831,4.197,0;1.9834,3.3312,0;2.1662,4.0143,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5188385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188385.sdf