CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI901_s0 (217)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey FHAMKLIXDLEUPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.3729

PSA 77.76

MR 48.6421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.81964

PM7_Total_Energy_ev -2544.54957

PM7_Electronic_Energy_ev -14263.10093

PM7_Dipole_Debye 3.92035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 201.03

PM7_COSMO_Volue_cubic_ang 212.94

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.3242204048011295

OPENEYE_Name (2~{S},4~{S})-2,4,8-trihydroxytetralin-1-one

SMILES c1cc2c(c(c1)O)C(=O)C(CC2O)O

Canonical_SMILES O[C@H]1C[C@H](O)c2c(C1=O)c(O)ccc2

InChI 1/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2

InChI_3D 1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2/t7-,8-/m0/s1

AuxInfo 1/0/N:1,2,3,8,5,6,9,10,4,7,12,13,14,11/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5s8;s7s8;d7;s6;s9;s10;s1;s2;s3;s8;s8;s9;s10;s12;s13;s14;/rC:;.8679,.5078,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;.8679,-1.5035,0;2.6038,-1.5046,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;2.6037,-2.5046,0;.8676,-2.5035,0;1.9555,1.2703,0;5.1981,-.699,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.922,.8902,0;3.6455,-1.4734,0;1.3005,-2.7536,0;2.1247,1.7408,0;5.5196,-1.0819,0;

Duplicates ChEBI901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI901_s0.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	FHAMKLIXDLEUPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.3729
PSA	77.76
MR	48.6421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.81964
PM7_Total_Energy_ev	-2544.54957
PM7_Electronic_Energy_ev	-14263.10093
PM7_Dipole_Debye	3.92035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	201.03
PM7_COSMO_Volue_cubic_ang	212.94
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.3242204048011295
OPENEYE_Name	(2~{S},4~{S})-2,4,8-trihydroxytetralin-1-one
SMILES	c1cc2c(c(c1)O)C(=O)C(CC2O)O
Canonical_SMILES	O[C@H]1C[C@H](O)c2c(C1=O)c(O)ccc2
InChI	1/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2
InChI_3D	1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2/t7-,8-/m0/s1
AuxInfo	1/0/N:1,2,3,8,5,6,9,10,4,7,12,13,14,11/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5s8;s7s8;d7;s6;s9;s10;s1;s2;s3;s8;s8;s9;s10;s12;s13;s14;/rC:;.8679,.5078,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;.8679,-1.5035,0;2.6038,-1.5046,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;2.6037,-2.5046,0;.8676,-2.5035,0;1.9555,1.2703,0;5.1981,-.699,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.922,.8902,0;3.6455,-1.4734,0;1.3005,-2.7536,0;2.1247,1.7408,0;5.5196,-1.0819,0;
Duplicates	ChEBI901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI901_s0.sdf