CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190764_s0 (2533023)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey RSPQGKRRFSZVPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.4021

PSA 57.53

MR 47.4803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.64533

PM7_Total_Energy_ev -2249.17867

PM7_Electronic_Energy_ev -12346.50875

PM7_Dipole_Debye 3.99592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 194.91

PM7_COSMO_Volue_cubic_ang 205.31

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 3.020758935777701

OPENEYE_Name (4~{S})-4,5-dihydroxytetralin-1-one

SMILES c1cc2c(c(c1)O)C(CCC2=O)O

Canonical_SMILES O[C@H]1CCC(=O)c2c1c(O)ccc2

InChI 1/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,9,12-13H,4-5H2

InChI_3D 1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,9,12-13H,4-5H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,8,9,4,7,6,10,5,11,12,13/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s5s9;d7;s6;s10;s1;s2;s3;s8;s8;s9;s9;s10;s12;s13;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;.8679,2.5135,0;1.9555,2.276,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;.4349,2.7635,0;2.1247,2.7465,0;

Duplicates CHEMBL5190764_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190764_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190764_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190764_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	RSPQGKRRFSZVPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.4021
PSA	57.53
MR	47.4803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.64533
PM7_Total_Energy_ev	-2249.17867
PM7_Electronic_Energy_ev	-12346.50875
PM7_Dipole_Debye	3.99592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	194.91
PM7_COSMO_Volue_cubic_ang	205.31
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	3.020758935777701
OPENEYE_Name	(4~{S})-4,5-dihydroxytetralin-1-one
SMILES	c1cc2c(c(c1)O)C(CCC2=O)O
Canonical_SMILES	O[C@H]1CCC(=O)c2c1c(O)ccc2
InChI	1/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,9,12-13H,4-5H2
InChI_3D	1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,9,12-13H,4-5H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,8,9,4,7,6,10,5,11,12,13/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s5s9;d7;s6;s10;s1;s2;s3;s8;s8;s9;s9;s10;s12;s13;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;.8679,2.5135,0;1.9555,2.276,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;.4349,2.7635,0;2.1247,2.7465,0;
Duplicates	CHEMBL5190764_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190764_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190764_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190764_s0.sdf