CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185734_s0 (100332)

Formula C₁₉H₁₄O₁₁

MW 418.31

InChIKey DGJSSBCAHRQASY-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.74

logP 0.8543

PSA 194.96

MR 99.6074

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.77355

PM7_Total_Energy_ev -5770.10831

PM7_Electronic_Energy_ev -42878.46683

PM7_Dipole_Debye 3.7524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 377.65

PM7_COSMO_Volue_cubic_ang 430.25

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.5238852134949923

OPENEYE_Name (2~{S},3~{R})-2-[5,8-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3-hydroxy-butanedioic acid

SMILES c1cc(ccc1c2coc3c(c2=O)c(cc(c3O)OC(C(=O)O)C(C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]([C@H](C(=O)O)O)Oc1cc(O)c2c(c1O)occ(c2=O)c1ccc(cc1)O

InChI 1/C19H14O11/c20-8-3-1-7(2-4-8)9-6-29-16-12(13(9)22)10(21)5-11(14(16)23)30-17(19(27)28)15(24)18(25)26/h1-6,15,17,20-21,23-24H,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C19H14O11/c20-8-3-1-7(2-4-8)9-6-29-16-12(13(9)22)10(21)5-11(14(16)23)30-17(19(27)28)15(24)18(25)26/h1-6,15,17,20-21,23-24H,(H,25,26)(H,27,28)/t15-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,9,14,10,11,7,15,12,18,8,19,16,17,24,25,20,26,29,21,27,22,28,23,30/E:(1,2)(3,4)(25,26)(27,28)/F:1,2,3,4,5,13,6,9,14,10,11,7,15,12,18,8,19,16,17,24,25,20,26,29,27,21,28,22,23,30/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;;s6d13;s7s14;;;s16;s17s18;d15;d16;d17;s8s13;s9;s10;s12;s16;s17;s18;s11s19;s1;s2;s3;s4;s5;s13;s18;s19;s24;s25;s26;s27;s28;s29;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4611,-.0047,0;-2.2346,1.865,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5998,-1.5032,0;-4.3286,.4927,0;-3.2346,1.862,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;.8676,2.5138,0;-3.4581,-1.0047,0;-1.7372,2.7326,0;-2.094,-.3666,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;-2.8479,.9302,0;-1.4807,.5682,0;7.3775,-1.7692,0;1.3004,-1.748,0;.4345,2.7636,0;-3.8904,-1.256,0;-1.9885,3.1648,0;-2.3427,-.8004,0;

Duplicates ChEBI185734_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185734_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185734_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185734_s0.sdf

Formula	C₁₉H₁₄O₁₁
MW	418.31
InChIKey	DGJSSBCAHRQASY-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.74
logP	0.8543
PSA	194.96
MR	99.6074
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.77355
PM7_Total_Energy_ev	-5770.10831
PM7_Electronic_Energy_ev	-42878.46683
PM7_Dipole_Debye	3.7524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	377.65
PM7_COSMO_Volue_cubic_ang	430.25
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.5238852134949923
OPENEYE_Name	(2~{S},3~{R})-2-[5,8-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3-hydroxy-butanedioic acid
SMILES	c1cc(ccc1c2coc3c(c2=O)c(cc(c3O)OC(C(=O)O)C(C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]([C@H](C(=O)O)O)Oc1cc(O)c2c(c1O)occ(c2=O)c1ccc(cc1)O
InChI	1/C19H14O11/c20-8-3-1-7(2-4-8)9-6-29-16-12(13(9)22)10(21)5-11(14(16)23)30-17(19(27)28)15(24)18(25)26/h1-6,15,17,20-21,23-24H,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C19H14O11/c20-8-3-1-7(2-4-8)9-6-29-16-12(13(9)22)10(21)5-11(14(16)23)30-17(19(27)28)15(24)18(25)26/h1-6,15,17,20-21,23-24H,(H,25,26)(H,27,28)/t15-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,9,14,10,11,7,15,12,18,8,19,16,17,24,25,20,26,29,21,27,22,28,23,30/E:(1,2)(3,4)(25,26)(27,28)/F:1,2,3,4,5,13,6,9,14,10,11,7,15,12,18,8,19,16,17,24,25,20,26,29,27,21,28,22,23,30/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;;s6d13;s7s14;;;s16;s17s18;d15;d16;d17;s8s13;s9;s10;s12;s16;s17;s18;s11s19;s1;s2;s3;s4;s5;s13;s18;s19;s24;s25;s26;s27;s28;s29;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4611,-.0047,0;-2.2346,1.865,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5998,-1.5032,0;-4.3286,.4927,0;-3.2346,1.862,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;.8676,2.5138,0;-3.4581,-1.0047,0;-1.7372,2.7326,0;-2.094,-.3666,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;-2.8479,.9302,0;-1.4807,.5682,0;7.3775,-1.7692,0;1.3004,-1.748,0;.4345,2.7636,0;-3.8904,-1.256,0;-1.9885,3.1648,0;-2.3427,-.8004,0;
Duplicates	ChEBI185734_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185734_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185734_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185734_s0.sdf