CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188704 (2530697)

Formula C₁₂H₁₄O₄

MW 222.24

InChIKey ZDIRIHZRWYAAEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.8106

PSA 55.76

MR 58.8615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.03166

PM7_Total_Energy_ev -2844.13512

PM7_Electronic_Energy_ev -17721.39189

PM7_Dipole_Debye 5.1887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 240.31

PM7_COSMO_Volue_cubic_ang 259.81

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.797271409305462

OPENEYE_Name (3~{S})-6-hydroxy-8-methoxy-3,5-dimethyl-isochroman-1-one

SMILES c1c(c2c(c(c1O)C)CC(OC2=O)C)OC

Canonical_SMILES COc1cc(O)c(c2c1C(=O)O[C@H](C2)C)C

InChI 1/C12H14O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,13H,4H2,1-3H3

InChI_3D 1S/C12H14O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,13H,4H2,1-3H3/t6-/m0/s1

AuxInfo 1/0/N:11,10,12,8,1,9,4,3,6,5,2,7,15,13,16,14/rA:30cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;s3;s8;s4;s9;;d7;s7s9;s6;s5s12;s1;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/rC:0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;.8675,-1.4978,0;5.2002,.2965,0;.0014,3.0135,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;-.8646,-1.0013,0;

Duplicates CHEMBL5188704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188704.sdf

Formula	C₁₂H₁₄O₄
MW	222.24
InChIKey	ZDIRIHZRWYAAEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.8106
PSA	55.76
MR	58.8615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.03166
PM7_Total_Energy_ev	-2844.13512
PM7_Electronic_Energy_ev	-17721.39189
PM7_Dipole_Debye	5.1887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	240.31
PM7_COSMO_Volue_cubic_ang	259.81
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.797271409305462
OPENEYE_Name	(3~{S})-6-hydroxy-8-methoxy-3,5-dimethyl-isochroman-1-one
SMILES	c1c(c2c(c(c1O)C)CC(OC2=O)C)OC
Canonical_SMILES	COc1cc(O)c(c2c1C(=O)O[C@H](C2)C)C
InChI	1/C12H14O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,13H,4H2,1-3H3
InChI_3D	1S/C12H14O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,13H,4H2,1-3H3/t6-/m0/s1
AuxInfo	1/0/N:11,10,12,8,1,9,4,3,6,5,2,7,15,13,16,14/rA:30cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;s3;s8;s4;s9;;d7;s7s9;s6;s5s12;s1;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/rC:0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;.8675,-1.4978,0;5.2002,.2965,0;.0014,3.0135,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5188704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188704.sdf