CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184142 (98867)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey GDROEPRRAVOAOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.2145

PSA 76.36

MR 93.459

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.53199

PM7_Total_Energy_ev -4613.65429

PM7_Electronic_Energy_ev -34106.90715

PM7_Dipole_Debye 3.69907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 350.96

PM7_COSMO_Volue_cubic_ang 387.44

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.8072731206726016

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

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4OC)OC)OC)OCO2

Canonical_SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc2c(c1)OCO2

InChI 1/C19H16O7/c1-21-11-7-14(22-2)16-15(8-11)26-18(19(23-3)17(16)20)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3

InChI_3D 1S/C19H16O7/c1-21-11-7-14(22-2)16-15(8-11)26-18(19(23-3)17(16)20)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,5,4,16,6,11,8,9,12,10,7,14,13,15,20,24,25,26,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s7;s4d5;s5d7;s6;s7;d13s14;;;;;d14;s10s13;s8s16;s9s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:4.3483,2.5072,0;5.2182,3.0118,0;5.2107,1.0002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0843,2.5007,0;6.0806,1.4936,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6322,1.9913,0;-1.732,1.0005,0;.0012,-1.9973,0;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;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9155,2.7575,0;5.2201,3.5118,0;5.2086,.5002,0;.8678,2.0138,0;-.4327,-.2506,0;8.005,2.3245,0;8.0026,1.6554,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;

Duplicates ChEBI184142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184142.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	GDROEPRRAVOAOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.2145
PSA	76.36
MR	93.459
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.53199
PM7_Total_Energy_ev	-4613.65429
PM7_Electronic_Energy_ev	-34106.90715
PM7_Dipole_Debye	3.69907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	350.96
PM7_COSMO_Volue_cubic_ang	387.44
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.8072731206726016
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-3,5,7-trimethoxy-chromen-4-one
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4OC)OC)OC)OCO2
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc2c(c1)OCO2
InChI	1/C19H16O7/c1-21-11-7-14(22-2)16-15(8-11)26-18(19(23-3)17(16)20)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3
InChI_3D	1S/C19H16O7/c1-21-11-7-14(22-2)16-15(8-11)26-18(19(23-3)17(16)20)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,5,4,16,6,11,8,9,12,10,7,14,13,15,20,24,25,26,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s7;s4d5;s5d7;s6;s7;d13s14;;;;;d14;s10s13;s8s16;s9s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:4.3483,2.5072,0;5.2182,3.0118,0;5.2107,1.0002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0843,2.5007,0;6.0806,1.4936,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6322,1.9913,0;-1.732,1.0005,0;.0012,-1.9973,0;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;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9155,2.7575,0;5.2201,3.5118,0;5.2086,.5002,0;.8678,2.0138,0;-.4327,-.2506,0;8.005,2.3245,0;8.0026,1.6554,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;
Duplicates	ChEBI184142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184142.sdf