CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189021_s0 (103293)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey LYROCPVJRGUWHG-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.5488

PSA 49.69

MR 53.7478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.42676

PM7_Total_Energy_ev -2398.41649

PM7_Electronic_Energy_ev -13905.47271

PM7_Dipole_Debye 1.69635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 216.79

PM7_COSMO_Volue_cubic_ang 229.83

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.2837544924154027

OPENEYE_Name (2~{R})-2-(hydroxymethyl)-2-methyl-chromen-5-ol

SMILES c1cc2c(c(c1)O)C=CC(O2)(C)CO

Canonical_SMILES OC[C@@]1(C)C=Cc2c(O1)cccc2O

InChI 1/C11H12O3/c1-11(7-12)6-5-8-9(13)3-2-4-10(8)14-11/h2-6,12-13H,7H2,1H3

InChI_3D 1S/C11H12O3/c1-11(7-12)6-5-8-9(13)3-2-4-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:10,1,3,2,7,8,11,4,6,5,9,14,13,12/rA:26cCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s9;s9;s5s9;s6;s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s13;s14;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2002,.6961,0;4.0803,2.6463,0;2.6052,1.5109,0;.8675,-1.4978,0;4.4249,3.585,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;3.611,2.8185,0;4.5497,2.474,0;1.3004,-1.748,0;4.1045,3.9689,0;

Duplicates ChEBI189021_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189021_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189021_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189021_s0.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	LYROCPVJRGUWHG-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.5488
PSA	49.69
MR	53.7478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.42676
PM7_Total_Energy_ev	-2398.41649
PM7_Electronic_Energy_ev	-13905.47271
PM7_Dipole_Debye	1.69635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	216.79
PM7_COSMO_Volue_cubic_ang	229.83
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.2837544924154027
OPENEYE_Name	(2~{R})-2-(hydroxymethyl)-2-methyl-chromen-5-ol
SMILES	c1cc2c(c(c1)O)C=CC(O2)(C)CO
Canonical_SMILES	OC[C@@]1(C)C=Cc2c(O1)cccc2O
InChI	1/C11H12O3/c1-11(7-12)6-5-8-9(13)3-2-4-10(8)14-11/h2-6,12-13H,7H2,1H3
InChI_3D	1S/C11H12O3/c1-11(7-12)6-5-8-9(13)3-2-4-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:10,1,3,2,7,8,11,4,6,5,9,14,13,12/rA:26cCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s9;s9;s5s9;s6;s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s13;s14;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2002,.6961,0;4.0803,2.6463,0;2.6052,1.5109,0;.8675,-1.4978,0;4.4249,3.585,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;3.611,2.8185,0;4.5497,2.474,0;1.3004,-1.748,0;4.1045,3.9689,0;
Duplicates	ChEBI189021_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189021_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189021_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189021_s0.sdf