CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2246 (507)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey YXMLGIGHGPSEKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 2.05

logP 3.1641

PSA 49.69

MR 69.126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.7501

PM7_Total_Energy_ev -2917.1708

PM7_Electronic_Energy_ev -18546.05076

PM7_Dipole_Debye 1.78121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 266.1

PM7_COSMO_Volue_cubic_ang 285.38

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.3034000515641115

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)chroman-7-ol

SMILES c1cc(ccc1C2CCc3ccc(cc3O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O

InChI 1/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2

InChI_3D 1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,13,4,5,6,14,7,8,9,11,12,15,10,17,18,16/E:(1,2)(5,6)/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s13;s8s14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s17;s18;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5388,5.1521,0;-1.2998,1.2518,0;

Duplicates ChEBI2246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2246.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	YXMLGIGHGPSEKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	2.05
logP	3.1641
PSA	49.69
MR	69.126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.7501
PM7_Total_Energy_ev	-2917.1708
PM7_Electronic_Energy_ev	-18546.05076
PM7_Dipole_Debye	1.78121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	266.1
PM7_COSMO_Volue_cubic_ang	285.38
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.3034000515641115
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)chroman-7-ol
SMILES	c1cc(ccc1C2CCc3ccc(cc3O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O
InChI	1/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2
InChI_3D	1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,13,4,5,6,14,7,8,9,11,12,15,10,17,18,16/E:(1,2)(5,6)/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s13;s8s14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s17;s18;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5388,5.1521,0;-1.2998,1.2518,0;
Duplicates	ChEBI2246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2246.sdf