CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193405 (106748)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey YYXCJULMDCUPPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.282

PSA 49.69

MR 54.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.957

PM7_Total_Energy_ev -2399.05425

PM7_Electronic_Energy_ev -13819.58202

PM7_Dipole_Debye 0.8892

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 216.66

PM7_COSMO_Volue_cubic_ang 228.55

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.27297337692667

OPENEYE_Name 2,2-dimethylchromene-5,7-diol

SMILES c1c2c(c(cc1O)O)C=CC(O2)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)C=Cc2c(c1)O

InChI 1/C11H12O3/c1-11(2)4-3-8-9(13)5-7(12)6-10(8)14-11/h3-6,12-13H,1-2H3

InChI_3D 1S/C11H12O3/c1-11(2)4-3-8-9(13)5-7(12)6-10(8)14-11/h3-6,12-13H,1-2H3

AuxInfo 1/0/N:10,11,7,8,2,1,5,3,6,4,9,13,14,12/E:(1,2)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;d7;s8;s9;s9;s4s9;s5;s6;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI193405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193405.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	YYXCJULMDCUPPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.282
PSA	49.69
MR	54.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.957
PM7_Total_Energy_ev	-2399.05425
PM7_Electronic_Energy_ev	-13819.58202
PM7_Dipole_Debye	0.8892
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	216.66
PM7_COSMO_Volue_cubic_ang	228.55
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.27297337692667
OPENEYE_Name	2,2-dimethylchromene-5,7-diol
SMILES	c1c2c(c(cc1O)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)C=Cc2c(c1)O
InChI	1/C11H12O3/c1-11(2)4-3-8-9(13)5-7(12)6-10(8)14-11/h3-6,12-13H,1-2H3
InChI_3D	1S/C11H12O3/c1-11(2)4-3-8-9(13)5-7(12)6-10(8)14-11/h3-6,12-13H,1-2H3
AuxInfo	1/0/N:10,11,7,8,2,1,5,3,6,4,9,13,14,12/E:(1,2)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;d7;s8;s9;s9;s4s9;s5;s6;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI193405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193405.sdf