CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185311 (99949)

Formula C₁₉H₁₈O₇

MW 358.35

InChIKey NDPLDNPWMUMQNB-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 2.25

logP 3.2

PSA 87.36

MR 95.911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.22581

PM7_Total_Energy_ev -4641.17206

PM7_Electronic_Energy_ev -36338.59776

PM7_Dipole_Debye 5.1881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 346.52

PM7_COSMO_Volue_cubic_ang 404.86

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.9085702882345634

OPENEYE_Name 5-hydroxy-3,7,8-trimethoxy-2-(2-methoxyphenyl)chromen-4-one

SMILES c1ccc(c(c1)c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)OC)OC

Canonical_SMILES COc1ccccc1c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O

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

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

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,6,10,9,11,7,14,13,12,8,15,22,20,23,24,25,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d7;d4s6;d5s7;s5;s8d11;s6;s7;d13s14;;;;;d14;s8s13;s10;s9s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0794,-.5053,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.213,-.0058,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;6.5135,1.254,0;-.4327,-.2506,0;6.3291,-.0721,0;5.8296,-.9384,0;6.5125,-.755,0;-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 ChEBI185311

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185311.sdf

Formula	C₁₉H₁₈O₇
MW	358.35
InChIKey	NDPLDNPWMUMQNB-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	2.25
logP	3.2
PSA	87.36
MR	95.911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.22581
PM7_Total_Energy_ev	-4641.17206
PM7_Electronic_Energy_ev	-36338.59776
PM7_Dipole_Debye	5.1881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	346.52
PM7_COSMO_Volue_cubic_ang	404.86
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.9085702882345634
OPENEYE_Name	5-hydroxy-3,7,8-trimethoxy-2-(2-methoxyphenyl)chromen-4-one
SMILES	c1ccc(c(c1)c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)OC)OC
Canonical_SMILES	COc1ccccc1c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O
InChI	1/C19H18O7/c1-22-12-8-6-5-7-10(12)16-19(25-4)15(21)14-11(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3
InChI_3D	1S/C19H18O7/c1-22-12-8-6-5-7-10(12)16-19(25-4)15(21)14-11(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,6,10,9,11,7,14,13,12,8,15,22,20,23,24,25,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d7;d4s6;d5s7;s5;s8d11;s6;s7;d13s14;;;;;d14;s8s13;s10;s9s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0794,-.5053,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.213,-.0058,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;6.5135,1.254,0;-.4327,-.2506,0;6.3291,-.0721,0;5.8296,-.9384,0;6.5125,-.755,0;-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	ChEBI185311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185311.sdf