CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16945_s0 (6023)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey RTWVXIIKUFSDJB-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 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 -0.83

logP 0.5876

PSA 77.76

MR 49.5033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.17216

PM7_Total_Energy_ev -2544.96595

PM7_Electronic_Energy_ev -14110.75505

PM7_Dipole_Debye 6.9608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 202.95

PM7_COSMO_Volue_cubic_ang 212.11

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.8728878097789687

OPENEYE_Name (3~{R})-3,6,8-trihydroxytetralin-1-one

SMILES c1c2c(c(cc1O)O)C(=O)CC(C2)O

Canonical_SMILES O[C@H]1CC(=O)c2c(C1)cc(cc2O)O

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

InChI_3D 1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m1/s1

AuxInfo 1/0/N:1,8,2,9,4,5,10,6,7,3,12,14,13,11/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s7;s8s9;d7;s5;s6;s10;s1;s2;s8;s8;s9;s9;s10;s12;s13;s14;/rC:.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;-.8675,1.5032,0;.8676,-1.4978,0;4.0722,2.6523,0;.8679,2.0135,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;-1.2998,1.2519,0;1.3005,-1.7479,0;4.5646,2.7391,0;

Duplicates ChEBI16945_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16945_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16945_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16945_s0.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	RTWVXIIKUFSDJB-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	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	-0.83
logP	0.5876
PSA	77.76
MR	49.5033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.17216
PM7_Total_Energy_ev	-2544.96595
PM7_Electronic_Energy_ev	-14110.75505
PM7_Dipole_Debye	6.9608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	202.95
PM7_COSMO_Volue_cubic_ang	212.11
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.8728878097789687
OPENEYE_Name	(3~{R})-3,6,8-trihydroxytetralin-1-one
SMILES	c1c2c(c(cc1O)O)C(=O)CC(C2)O
Canonical_SMILES	O[C@H]1CC(=O)c2c(C1)cc(cc2O)O
InChI	1/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2
InChI_3D	1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m1/s1
AuxInfo	1/0/N:1,8,2,9,4,5,10,6,7,3,12,14,13,11/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s7;s8s9;d7;s5;s6;s10;s1;s2;s8;s8;s9;s9;s10;s12;s13;s14;/rC:.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;-.8675,1.5032,0;.8676,-1.4978,0;4.0722,2.6523,0;.8679,2.0135,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;-1.2998,1.2519,0;1.3005,-1.7479,0;4.5646,2.7391,0;
Duplicates	ChEBI16945_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16945_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16945_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16945_s0.sdf