CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192524_s0 (106086)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey SLYRNFYMGDTQEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.802

PSA 46.53

MR 52.3695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.42685

PM7_Total_Energy_ev -2399.56673

PM7_Electronic_Energy_ev -13941.00892

PM7_Dipole_Debye 5.06247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 214.05

PM7_COSMO_Volue_cubic_ang 223.96

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.897470100737964

OPENEYE_Name (3~{R})-8-hydroxy-3,7-dimethyl-isochroman-1-one

SMILES c1cc(c(c2c1CC(OC2=O)C)O)C

Canonical_SMILES C[C@H]1OC(=O)c2c(C1)ccc(c2O)C

InChI 1/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3

InChI_3D 1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:10,11,2,1,8,5,9,4,3,6,7,14,12,13/rA:26cCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;s4;s8;s5;s9;d7;s7s9;s6;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;/rC:.868,-.4978,0;;1.7374,1.0057,0;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8675,1.5031,0;5.2002,.2965,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;

Duplicates ChEBI192524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192524_s0.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	SLYRNFYMGDTQEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.802
PSA	46.53
MR	52.3695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.42685
PM7_Total_Energy_ev	-2399.56673
PM7_Electronic_Energy_ev	-13941.00892
PM7_Dipole_Debye	5.06247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	214.05
PM7_COSMO_Volue_cubic_ang	223.96
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.897470100737964
OPENEYE_Name	(3~{R})-8-hydroxy-3,7-dimethyl-isochroman-1-one
SMILES	c1cc(c(c2c1CC(OC2=O)C)O)C
Canonical_SMILES	C[C@H]1OC(=O)c2c(C1)ccc(c2O)C
InChI	1/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3
InChI_3D	1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:10,11,2,1,8,5,9,4,3,6,7,14,12,13/rA:26cCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;s4;s8;s5;s9;d7;s7s9;s6;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;/rC:.868,-.4978,0;;1.7374,1.0057,0;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8675,1.5031,0;5.2002,.2965,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;
Duplicates	ChEBI192524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192524_s0.sdf