CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8623 (3875)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey QLDUXSCWWAQMTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.1751

PSA 79.9

MR 74.7558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.74625

PM7_Total_Energy_ev -3507.36624

PM7_Electronic_Energy_ev -23432.73985

PM7_Dipole_Debye 6.38566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 280.4

PM7_COSMO_Volue_cubic_ang 306.24

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.8808822171611475

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

SMILES c1c2c(c3c(c1O)c(=O)cc(o3)CO)C=CC(O2)(C)C

Canonical_SMILES OCc1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C

InChI 1/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3

InChI_3D 1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3

AuxInfo 1/0/N:13,14,7,9,8,1,15,11,2,10,6,4,3,5,12,20,16,19,17,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;s3s8;d8;s9;s12;s12;s11;d10;s5s11;s4s12;s6;s15;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;/rC:3.0288,1.7326,0;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;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;-.5132,-2.5992,0;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;.4238,-1.9893,0;-.4389,-1.4836,0;1.0231,2.6027,0;-.2661,-3.0338,0;

Duplicates ChEBI8623

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8623.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	QLDUXSCWWAQMTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.1751
PSA	79.9
MR	74.7558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.74625
PM7_Total_Energy_ev	-3507.36624
PM7_Electronic_Energy_ev	-23432.73985
PM7_Dipole_Debye	6.38566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	280.4
PM7_COSMO_Volue_cubic_ang	306.24
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.8808822171611475
OPENEYE_Name	5-hydroxy-2-(hydroxymethyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one
SMILES	c1c2c(c3c(c1O)c(=O)cc(o3)CO)C=CC(O2)(C)C
Canonical_SMILES	OCc1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C
InChI	1/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3
InChI_3D	1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3
AuxInfo	1/0/N:13,14,7,9,8,1,15,11,2,10,6,4,3,5,12,20,16,19,17,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;s3s8;d8;s9;s12;s12;s11;d10;s5s11;s4s12;s6;s15;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;/rC:3.0288,1.7326,0;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;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;-.5132,-2.5992,0;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;.4238,-1.9893,0;-.4389,-1.4836,0;1.0231,2.6027,0;-.2661,-3.0338,0;
Duplicates	ChEBI8623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8623.sdf