CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186643 (101149)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey MDDPZOZWEZNMTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.8697

PSA 69.92

MR 71.149

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.25215

PM7_Total_Energy_ev -3212.63835

PM7_Electronic_Energy_ev -20602.64886

PM7_Dipole_Debye 0.93935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 274.27

PM7_COSMO_Volue_cubic_ang 295.3

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.3586775525103896

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)chromane-5,7-diol

SMILES c1cc(ccc1C2CCc3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2O)O

InChI 1/C15H14O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-4,7-8,14,16-18H,5-6H2

InChI_3D 1S/C15H14O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-4,7-8,14,16-18H,5-6H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,14,6,5,7,10,11,8,12,15,9,17,18,19,16/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s13;s7s14;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s17;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;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;.868,-.4978,0;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;.8675,-1.4978,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;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;1.3004,-1.748,0;

Duplicates ChEBI186643

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186643.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	MDDPZOZWEZNMTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.8697
PSA	69.92
MR	71.149
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.25215
PM7_Total_Energy_ev	-3212.63835
PM7_Electronic_Energy_ev	-20602.64886
PM7_Dipole_Debye	0.93935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	274.27
PM7_COSMO_Volue_cubic_ang	295.3
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.3586775525103896
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)chromane-5,7-diol
SMILES	c1cc(ccc1C2CCc3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2O)O
InChI	1/C15H14O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-4,7-8,14,16-18H,5-6H2
InChI_3D	1S/C15H14O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-4,7-8,14,16-18H,5-6H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,14,6,5,7,10,11,8,12,15,9,17,18,19,16/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s13;s7s14;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s17;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;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;.868,-.4978,0;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;.8675,-1.4978,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;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;1.3004,-1.748,0;
Duplicates	ChEBI186643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186643.sdf