CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31733 (9726)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey YUPNHTWYVBHLMG-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 2

Unbranched_Chain 1

Chiral_Centers 2

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 0.72

logP 1.6481

PSA 57.53

MR 52.2873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.6577

PM7_Total_Energy_ev -2399.34333

PM7_Electronic_Energy_ev -14120.16284

PM7_Dipole_Debye 4.29672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 207.29

PM7_COSMO_Volue_cubic_ang 224.42

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.978154993552925

OPENEYE_Name (3~{R},4~{R})-4,8-dihydroxy-3-methyl-tetralin-1-one

SMILES c1cc2c(c(c1)O)C(=O)CC(C2O)C

Canonical_SMILES C[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O

InChI 1/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3

InChI_3D 1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1

AuxInfo 1/0/N:11,1,2,3,8,10,5,6,7,4,9,13,12,14/rA:26cCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;s5;s8s9;s10;d7;s6;s9;s1;s2;s3;s8;s8;s9;s10;s11;s11;s11;s13;s14;/rC:0,1.0057,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;5.1971,.7051,0;2.6037,-1.4989,0;.8676,-1.4978,0;1.9555,2.276,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.6445,1.4777,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;1.3005,-1.7479,0;2.1247,2.7465,0;

Duplicates ChEBI31733

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31733.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	YUPNHTWYVBHLMG-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	2
Unbranched_Chain	1
Chiral_Centers	2
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	0.72
logP	1.6481
PSA	57.53
MR	52.2873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.6577
PM7_Total_Energy_ev	-2399.34333
PM7_Electronic_Energy_ev	-14120.16284
PM7_Dipole_Debye	4.29672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	207.29
PM7_COSMO_Volue_cubic_ang	224.42
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.978154993552925
OPENEYE_Name	(3~{R},4~{R})-4,8-dihydroxy-3-methyl-tetralin-1-one
SMILES	c1cc2c(c(c1)O)C(=O)CC(C2O)C
Canonical_SMILES	C[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O
InChI	1/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3
InChI_3D	1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1
AuxInfo	1/0/N:11,1,2,3,8,10,5,6,7,4,9,13,12,14/rA:26cCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;s5;s8s9;s10;d7;s6;s9;s1;s2;s3;s8;s8;s9;s10;s11;s11;s11;s13;s14;/rC:0,1.0057,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;5.1971,.7051,0;2.6037,-1.4989,0;.8676,-1.4978,0;1.9555,2.276,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.6445,1.4777,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;1.3005,-1.7479,0;2.1247,2.7465,0;
Duplicates	ChEBI31733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31733.sdf