CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37879_s0 (12185)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey DHTGPMXCRKCPTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.507

PSA 40.46

MR 46.1976

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.52704

PM7_Total_Energy_ev -1980.98188

PM7_Electronic_Energy_ev -11089.9782

PM7_Dipole_Debye 0.04137

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 191.69

PM7_COSMO_Volue_cubic_ang 201.69

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 2.1080498325834465

OPENEYE_Name (2~{R},3~{R})-tetralin-2,3-diol

SMILES c1ccc2c(c1)CC(C(C2)O)O

Canonical_SMILES O[C@@H]1Cc2ccccc2C[C@H]1O

InChI 1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2

InChI_3D 1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s9;s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.1981,.3067,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;5.5196,-.0762,0;4.5646,2.7391,0;

Duplicates ChEBI37879_s0;ChEBI37881;ChEBI37882;ChEBI37883

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37879_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	DHTGPMXCRKCPTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.507
PSA	40.46
MR	46.1976
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.52704
PM7_Total_Energy_ev	-1980.98188
PM7_Electronic_Energy_ev	-11089.9782
PM7_Dipole_Debye	0.04137
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	191.69
PM7_COSMO_Volue_cubic_ang	201.69
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	2.1080498325834465
OPENEYE_Name	(2~{R},3~{R})-tetralin-2,3-diol
SMILES	c1ccc2c(c1)CC(C(C2)O)O
Canonical_SMILES	O[C@@H]1Cc2ccccc2C[C@H]1O
InChI	1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2
InChI_3D	1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s9;s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.1981,.3067,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;5.5196,-.0762,0;4.5646,2.7391,0;
Duplicates	ChEBI37879_s0;ChEBI37881;ChEBI37882;ChEBI37883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37879_s0.sdf