CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9957_s0 (4564)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey AQTKGZASUQVMEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 0.06

logP 0.882

PSA 57.53

MR 47.4803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.16321

PM7_Total_Energy_ev -2249.47204

PM7_Electronic_Energy_ev -12378.76781

PM7_Dipole_Debye 5.70012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 193.16

PM7_COSMO_Volue_cubic_ang 201.45

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.895225193708801

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

SMILES c1cc2c(c(c1)O)C(=O)CC(C2)O

Canonical_SMILES O[C@H]1CC(=O)c2c(C1)cccc2O

InChI 1/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2

InChI_3D 1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,8,9,5,10,6,7,4,13,12,11/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s7;s8s9;d7;s6;s10;s1;s2;s3;s8;s8;s9;s9;s10;s12;s13;/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;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;.8676,-1.4978,0;4.0722,2.6523,0;-.4337,1.2544,0;.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;1.3005,-1.7479,0;4.5646,2.7391,0;

Duplicates ChEBI9957_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9957_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9957_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9957_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	AQTKGZASUQVMEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	0.06
logP	0.882
PSA	57.53
MR	47.4803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.16321
PM7_Total_Energy_ev	-2249.47204
PM7_Electronic_Energy_ev	-12378.76781
PM7_Dipole_Debye	5.70012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	193.16
PM7_COSMO_Volue_cubic_ang	201.45
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.895225193708801
OPENEYE_Name	(3~{R})-3,8-dihydroxytetralin-1-one
SMILES	c1cc2c(c(c1)O)C(=O)CC(C2)O
Canonical_SMILES	O[C@H]1CC(=O)c2c(C1)cccc2O
InChI	1/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2
InChI_3D	1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,8,9,5,10,6,7,4,13,12,11/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s7;s8s9;d7;s6;s10;s1;s2;s3;s8;s8;s9;s9;s10;s12;s13;/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;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6037,-1.4989,0;.8676,-1.4978,0;4.0722,2.6523,0;-.4337,1.2544,0;.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;1.3005,-1.7479,0;4.5646,2.7391,0;
Duplicates	ChEBI9957_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9957_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9957_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9957_s0.sdf