CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199308 (2542267)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey CNUWHXXZZQZHRA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 0.5876

PSA 77.76

MR 49.5033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.77323

PM7_Total_Energy_ev -2544.46185

PM7_Electronic_Energy_ev -13963.18138

PM7_Dipole_Debye 5.36738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 206

PM7_COSMO_Volue_cubic_ang 215.14

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.787825817227392

OPENEYE_Name (3~{S})-3,6,7-trihydroxytetralin-1-one

SMILES c1c2c(cc(c1O)O)CC(CC2=O)O

Canonical_SMILES O[C@@H]1CC(=O)c2c(C1)cc(c(c2)O)O

InChI 1/C10H10O4/c11-6-1-5-2-9(13)10(14)4-7(5)8(12)3-6/h2,4,6,11,13-14H,1,3H2

InChI_3D 1S/C10H10O4/c11-6-1-5-2-9(13)10(14)4-7(5)8(12)3-6/h2,4,6,11,13-14H,1,3H2/t6-/m0/s1

AuxInfo 1/0/N:8,2,9,1,4,10,3,7,6,5,14,11,13,12/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s7;s8s9;d7;s5;s6;s10;s1;s2;s8;s8;s9;s9;s10;s12;s13;s14;/rC:.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;4.0722,2.6523,0;.8677,-.9978,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;-.8646,-1.0012,0;-1.2998,1.2519,0;4.5646,2.7391,0;

Duplicates CHEMBL5199308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199308.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	CNUWHXXZZQZHRA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	0.5876
PSA	77.76
MR	49.5033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.77323
PM7_Total_Energy_ev	-2544.46185
PM7_Electronic_Energy_ev	-13963.18138
PM7_Dipole_Debye	5.36738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	206
PM7_COSMO_Volue_cubic_ang	215.14
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.787825817227392
OPENEYE_Name	(3~{S})-3,6,7-trihydroxytetralin-1-one
SMILES	c1c2c(cc(c1O)O)CC(CC2=O)O
Canonical_SMILES	O[C@@H]1CC(=O)c2c(C1)cc(c(c2)O)O
InChI	1/C10H10O4/c11-6-1-5-2-9(13)10(14)4-7(5)8(12)3-6/h2,4,6,11,13-14H,1,3H2
InChI_3D	1S/C10H10O4/c11-6-1-5-2-9(13)10(14)4-7(5)8(12)3-6/h2,4,6,11,13-14H,1,3H2/t6-/m0/s1
AuxInfo	1/0/N:8,2,9,1,4,10,3,7,6,5,14,11,13,12/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s7;s8s9;d7;s5;s6;s10;s1;s2;s8;s8;s9;s9;s10;s12;s13;s14;/rC:.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;4.0722,2.6523,0;.8677,-.9978,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;-.8646,-1.0012,0;-1.2998,1.2519,0;4.5646,2.7391,0;
Duplicates	CHEMBL5199308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199308.sdf