CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191606_s0 (105386)

Formula C₁₄H₁₈O₃

MW 234.29

InChIKey FQLXILLXEWJGFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.328

PSA 57.53

MR 66.3621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.47231

PM7_Total_Energy_ev -2849.21307

PM7_Electronic_Energy_ev -18960.10114

PM7_Dipole_Debye 2.45996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 263.99

PM7_COSMO_Volue_cubic_ang 294.06

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.87832852077001

OPENEYE_Name (2~{R})-2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-indan-1-one

SMILES c1c2c(c(c(c1C)CCO)C)C(=O)C(C2)(C)O

Canonical_SMILES OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)O

InChI 1/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3

InChI_3D 1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,1,8,4,5,3,6,2,7,9,17,15,16/rA:35cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;s3;s7s8;s4;s5;s9;s6;s13;d7;s9;s14;s1;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-.8675,.4975,0;.8674,-2.5037,0;4.5862,.6675,0;-.8653,-1.507,0;-1.7306,-2.0082,0;3.0028,-2.2695,0;4.029,-1.1727,0;-2.596,-2.5094,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;4.2516,1.039,0;4.9208,.2959,0;4.9578,1.0021,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.925,-1.6618,0;-2.5953,-3.0094,0;

Duplicates ChEBI191606_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191606_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191606_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191606_s0.sdf

Formula	C₁₄H₁₈O₃
MW	234.29
InChIKey	FQLXILLXEWJGFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.328
PSA	57.53
MR	66.3621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.47231
PM7_Total_Energy_ev	-2849.21307
PM7_Electronic_Energy_ev	-18960.10114
PM7_Dipole_Debye	2.45996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	263.99
PM7_COSMO_Volue_cubic_ang	294.06
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.87832852077001
OPENEYE_Name	(2~{R})-2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-indan-1-one
SMILES	c1c2c(c(c(c1C)CCO)C)C(=O)C(C2)(C)O
Canonical_SMILES	OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)O
InChI	1/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3
InChI_3D	1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,1,8,4,5,3,6,2,7,9,17,15,16/rA:35cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;s3;s7s8;s4;s5;s9;s6;s13;d7;s9;s14;s1;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-.8675,.4975,0;.8674,-2.5037,0;4.5862,.6675,0;-.8653,-1.507,0;-1.7306,-2.0082,0;3.0028,-2.2695,0;4.029,-1.1727,0;-2.596,-2.5094,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;4.2516,1.039,0;4.9208,.2959,0;4.9578,1.0021,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;3.925,-1.6618,0;-2.5953,-3.0094,0;
Duplicates	ChEBI191606_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191606_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191606_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191606_s0.sdf