CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194120 (107440)

Formula C₁₉H₁₈O₇

MW 358.35

InChIKey KWGDTMVSEICAFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.2

PSA 87.36

MR 95.911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.06071

PM7_Total_Energy_ev -4641.36318

PM7_Electronic_Energy_ev -34319.05968

PM7_Dipole_Debye 3.48677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 360.29

PM7_COSMO_Volue_cubic_ang 403.51

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.1774927707987675

OPENEYE_Name 7-hydroxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3OC)O

Canonical_SMILES COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cc(cc2OC)O

InChI 1/C19H18O7/c1-22-14-7-11(20)8-15-18(14)12(21)9-13(26-15)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3

InChI_3D 1S/C19H18O7/c1-22-14-7-11(20)8-15-18(14)12(21)9-13(26-15)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3

AuxInfo 1/0/N:18,16,17,19,1,2,4,3,13,5,10,15,14,11,7,8,9,6,12,22,20,25,23,24,26,21/E:(2,3)(5,6)(16,17)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;;;d15;s7s14;s10;s8s16;s9s17;s11s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9992,4.8749,0;8.4621,1.8617,0;.0012,-1.9973,0;7.6079,4.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.8655,4.3755,0;7.5935,1.3663,0;.8675,-1.4978,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-1.2998,1.2518,0;

Duplicates ChEBI194120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194120.sdf

Formula	C₁₉H₁₈O₇
MW	358.35
InChIKey	KWGDTMVSEICAFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.2
PSA	87.36
MR	95.911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.06071
PM7_Total_Energy_ev	-4641.36318
PM7_Electronic_Energy_ev	-34319.05968
PM7_Dipole_Debye	3.48677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	360.29
PM7_COSMO_Volue_cubic_ang	403.51
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.1774927707987675
OPENEYE_Name	7-hydroxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3OC)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cc(cc2OC)O
InChI	1/C19H18O7/c1-22-14-7-11(20)8-15-18(14)12(21)9-13(26-15)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
InChI_3D	1S/C19H18O7/c1-22-14-7-11(20)8-15-18(14)12(21)9-13(26-15)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
AuxInfo	1/0/N:18,16,17,19,1,2,4,3,13,5,10,15,14,11,7,8,9,6,12,22,20,25,23,24,26,21/E:(2,3)(5,6)(16,17)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;;;d15;s7s14;s10;s8s16;s9s17;s11s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9992,4.8749,0;8.4621,1.8617,0;.0012,-1.9973,0;7.6079,4.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.8655,4.3755,0;7.5935,1.3663,0;.8675,-1.4978,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-1.2998,1.2518,0;
Duplicates	ChEBI194120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194120.sdf