CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177584_s0 (93845)

Formula C₁₈H₁₂O₄

MW 292.29

InChIKey UYEXTCFTIVELSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3737

PSA 66.76

MR 81.8933

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.13783

PM7_Total_Energy_ev -3553.44175

PM7_Electronic_Energy_ev -24693.12167

PM7_Dipole_Debye 4.67877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 288.97

PM7_COSMO_Volue_cubic_ang 327.48

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.6904045371098873

OPENEYE_Name (4~{R})-4-hydroxy-12-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one

SMILES c1cc2ccc(c3c2c(c1)C(OC3=O)O)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)c1ccc2c3c1C(=O)O[C@H](c3ccc2)O

InChI 1/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,17,19-20H

InChI_3D 1S/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,17,19-20H/t17-/m1/s1

AuxInfo 1/0/N:1,2,7,5,6,3,8,9,4,12,10,16,13,15,11,14,18,17,21,22,19,20/E:(4,5)(7,8)/rA:34cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;d10;s5d6;s4s12;s11d13;d7s11;s8d9;s14;s15;d17;s17s18;s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s22;/rC:;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9961,2.8775,0;5.8647,1.3756,0;0,1.0089,0;5.8662,3.3808,0;6.7348,1.8788,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;2.6132,1.498,0;.8707,1.5185,0;6.74,2.884,0;2.6262,2.5061,0;.8761,2.5245,0;3.4979,2.9961,0;1.7576,3.0193,0;7.6057,3.3846,0;-.11,2.3584,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2598,0;4.5625,3.1266,0;5.8643,.8756,0;-.4338,1.2576,0;5.8644,3.8808,0;7.1673,1.6279,0;.7097,2.996,0;7.6053,3.8846,0;-.4285,2.7438,0;

Duplicates ChEBI177584_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177584_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177584_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177584_s0.sdf

Formula	C₁₈H₁₂O₄
MW	292.29
InChIKey	UYEXTCFTIVELSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3737
PSA	66.76
MR	81.8933
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.13783
PM7_Total_Energy_ev	-3553.44175
PM7_Electronic_Energy_ev	-24693.12167
PM7_Dipole_Debye	4.67877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	288.97
PM7_COSMO_Volue_cubic_ang	327.48
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.6904045371098873
OPENEYE_Name	(4~{R})-4-hydroxy-12-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILES	c1cc2ccc(c3c2c(c1)C(OC3=O)O)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc2c3c1C(=O)O[C@H](c3ccc2)O
InChI	1/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,17,19-20H
InChI_3D	1S/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,17,19-20H/t17-/m1/s1
AuxInfo	1/0/N:1,2,7,5,6,3,8,9,4,12,10,16,13,15,11,14,18,17,21,22,19,20/E:(4,5)(7,8)/rA:34cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;d10;s5d6;s4s12;s11d13;d7s11;s8d9;s14;s15;d17;s17s18;s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s22;/rC:;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9961,2.8775,0;5.8647,1.3756,0;0,1.0089,0;5.8662,3.3808,0;6.7348,1.8788,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;2.6132,1.498,0;.8707,1.5185,0;6.74,2.884,0;2.6262,2.5061,0;.8761,2.5245,0;3.4979,2.9961,0;1.7576,3.0193,0;7.6057,3.3846,0;-.11,2.3584,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2598,0;4.5625,3.1266,0;5.8643,.8756,0;-.4338,1.2576,0;5.8644,3.8808,0;7.1673,1.6279,0;.7097,2.996,0;7.6053,3.8846,0;-.4285,2.7438,0;
Duplicates	ChEBI177584_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177584_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177584_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177584_s0.sdf