CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190112 (104204)

Formula C₁₉H₁₆O₈

MW 372.33

InChIKey RIBQNZSBOGKTHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.9201

PSA 96.59

MR 95.482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.60761

PM7_Total_Energy_ev -4908.96376

PM7_Electronic_Energy_ev -37179.67959

PM7_Dipole_Debye 4.06956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 352.89

PM7_COSMO_Volue_cubic_ang 398.43

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.1054784145417824

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)c(c(cc4O)OC)OC)OC)OCO2

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2OC)OC)c1ccc2c(c1)OCO2

InChI 1/C19H16O8/c1-22-13-7-10(20)14-15(21)19(24-3)16(27-18(14)17(13)23-2)9-4-5-11-12(6-9)26-8-25-11/h4-7,20H,8H2,1-3H3

InChI_3D 1S/C19H16O8/c1-22-13-7-10(20)14-15(21)19(24-3)16(27-18(14)17(13)23-2)9-4-5-11-12(6-9)26-8-25-11/h4-7,20H,8H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,16,5,10,7,8,11,6,14,13,12,9,15,24,20,25,26,27,22,23,21/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d6;d4s6;s4;s9d11;s5;s6;d13s14;;;;;d14;s9s13;s7s16;s8s16;s10;s11s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:4.3483,2.5072,0;5.2182,3.0118,0;5.2107,1.0002,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0843,2.5007,0;6.0806,1.4936,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6322,1.9913,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.0433,2.8081,0;7.0372,1.1787,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;3.9155,2.7575,0;5.2201,3.5118,0;5.2086,.5002,0;-.4327,-.2506,0;8.005,2.3245,0;8.0026,1.6554,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;

Duplicates ChEBI190112

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190112.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190112.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190112.sdf

Formula	C₁₉H₁₆O₈
MW	372.33
InChIKey	RIBQNZSBOGKTHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.9201
PSA	96.59
MR	95.482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.60761
PM7_Total_Energy_ev	-4908.96376
PM7_Electronic_Energy_ev	-37179.67959
PM7_Dipole_Debye	4.06956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	352.89
PM7_COSMO_Volue_cubic_ang	398.43
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.1054784145417824
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)c(c(cc4O)OC)OC)OC)OCO2
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2OC)OC)c1ccc2c(c1)OCO2
InChI	1/C19H16O8/c1-22-13-7-10(20)14-15(21)19(24-3)16(27-18(14)17(13)23-2)9-4-5-11-12(6-9)26-8-25-11/h4-7,20H,8H2,1-3H3
InChI_3D	1S/C19H16O8/c1-22-13-7-10(20)14-15(21)19(24-3)16(27-18(14)17(13)23-2)9-4-5-11-12(6-9)26-8-25-11/h4-7,20H,8H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,16,5,10,7,8,11,6,14,13,12,9,15,24,20,25,26,27,22,23,21/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d6;d4s6;s4;s9d11;s5;s6;d13s14;;;;;d14;s9s13;s7s16;s8s16;s10;s11s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:4.3483,2.5072,0;5.2182,3.0118,0;5.2107,1.0002,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0843,2.5007,0;6.0806,1.4936,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6322,1.9913,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.0433,2.8081,0;7.0372,1.1787,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;3.9155,2.7575,0;5.2201,3.5118,0;5.2086,.5002,0;-.4327,-.2506,0;8.005,2.3245,0;8.0026,1.6554,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;
Duplicates	ChEBI190112
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190112.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190112.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190112.sdf