CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190866 (104748)

Formula C₂₀H₁₆O₄

MW 320.34

InChIKey LSZNGWYJDFFQJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.3498

PSA 59.67

MR 94.064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.68683

PM7_Total_Energy_ev -3852.83866

PM7_Electronic_Energy_ev -28624.53514

PM7_Dipole_Debye 5.65338

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 325.93

PM7_COSMO_Volue_cubic_ang 369.7

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.9296803984259716

OPENEYE_Name 5-hydroxy-8,8-dimethyl-4-phenyl-pyrano[2,3-h]chromen-2-one

SMILES c1ccc(cc1)c2c3c(c4c(cc3O)OC(C=C4)(C)C)oc(=O)c2

Canonical_SMILES O=c1oc2c3C=CC(Oc3cc(c2c(c1)c1ccccc1)O)(C)C

InChI 1/C20H16O4/c1-20(2)9-8-13-16(24-20)11-15(21)18-14(10-17(22)23-19(13)18)12-6-4-3-5-7-12/h3-11,21H,1-2H3

InChI_3D 1S/C20H16O4/c1-20(2)9-8-13-16(24-20)11-15(21)18-14(10-17(22)23-19(13)18)12-6-4-3-5-7-12/h3-11,21H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,13,15,14,6,7,8,16,12,10,17,9,11,18,24,21,22,23/E:(1,2)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;;d13;s7s9d14;s14;s15;s18;s18;d17;s11s17;s10s18;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s19;s20;s20;s20;s24;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.7745,3.0333,0;

Duplicates ChEBI190866

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190866.sdf

Formula	C₂₀H₁₆O₄
MW	320.34
InChIKey	LSZNGWYJDFFQJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.3498
PSA	59.67
MR	94.064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.68683
PM7_Total_Energy_ev	-3852.83866
PM7_Electronic_Energy_ev	-28624.53514
PM7_Dipole_Debye	5.65338
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	325.93
PM7_COSMO_Volue_cubic_ang	369.7
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.9296803984259716
OPENEYE_Name	5-hydroxy-8,8-dimethyl-4-phenyl-pyrano[2,3-h]chromen-2-one
SMILES	c1ccc(cc1)c2c3c(c4c(cc3O)OC(C=C4)(C)C)oc(=O)c2
Canonical_SMILES	O=c1oc2c3C=CC(Oc3cc(c2c(c1)c1ccccc1)O)(C)C
InChI	1/C20H16O4/c1-20(2)9-8-13-16(24-20)11-15(21)18-14(10-17(22)23-19(13)18)12-6-4-3-5-7-12/h3-11,21H,1-2H3
InChI_3D	1S/C20H16O4/c1-20(2)9-8-13-16(24-20)11-15(21)18-14(10-17(22)23-19(13)18)12-6-4-3-5-7-12/h3-11,21H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,13,15,14,6,7,8,16,12,10,17,9,11,18,24,21,22,23/E:(1,2)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;;d13;s7s9d14;s14;s15;s18;s18;d17;s11s17;s10s18;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s19;s20;s20;s20;s24;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.7745,3.0333,0;
Duplicates	ChEBI190866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190866.sdf