CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193270 (106635)

Formula C₁₉H₁₈O₇

MW 358.35

InChIKey SLFKJURBMBVJDK-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 2.57

logP 3.2

PSA 87.36

MR 95.911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.59556

PM7_Total_Energy_ev -4641.22924

PM7_Electronic_Energy_ev -35149.40589

PM7_Dipole_Debye 8.74927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 357.42

PM7_COSMO_Volue_cubic_ang 406.06

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 2.8374717923115327

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

SMILES c1cc(c(cc1c2c3c(c(c(cc3OC)OC)OC)oc(=O)c2)O)OC

Canonical_SMILES COc1ccc(cc1O)c1cc(=O)oc2c1c(OC)cc(c2OC)OC

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

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

AuxInfo 1/0/N:16,17,18,19,1,2,3,13,4,5,14,9,8,10,11,15,6,12,7,22,20,23,24,25,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5s6d13;s13;;;;;d15;s7s15;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4607,-5.7569,0;.0012,-1.9973,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3446,1.5014,0;2.6052,1.5109,0;.8527,-4.2587,0;2.5938,-5.2583,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;-.4327,-.2506,0;3.9084,-.2548,0;3.7099,-5.3235,0;3.8941,-6.0062,0;3.2114,-6.1903,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-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;.852,-4.7587,0;

Duplicates ChEBI193270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193270.sdf

Formula	C₁₉H₁₈O₇
MW	358.35
InChIKey	SLFKJURBMBVJDK-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	2.57
logP	3.2
PSA	87.36
MR	95.911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.59556
PM7_Total_Energy_ev	-4641.22924
PM7_Electronic_Energy_ev	-35149.40589
PM7_Dipole_Debye	8.74927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	357.42
PM7_COSMO_Volue_cubic_ang	406.06
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	2.8374717923115327
OPENEYE_Name	4-(3-hydroxy-4-methoxy-phenyl)-5,7,8-trimethoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(c(c(cc3OC)OC)OC)oc(=O)c2)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1cc(=O)oc2c1c(OC)cc(c2OC)OC
InChI	1/C19H18O7/c1-22-13-6-5-10(7-12(13)20)11-8-16(21)26-19-17(11)14(23-2)9-15(24-3)18(19)25-4/h5-9,20H,1-4H3
InChI_3D	1S/C19H18O7/c1-22-13-6-5-10(7-12(13)20)11-8-16(21)26-19-17(11)14(23-2)9-15(24-3)18(19)25-4/h5-9,20H,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,13,4,5,14,9,8,10,11,15,6,12,7,22,20,23,24,25,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5s6d13;s13;;;;;d15;s7s15;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4607,-5.7569,0;.0012,-1.9973,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3446,1.5014,0;2.6052,1.5109,0;.8527,-4.2587,0;2.5938,-5.2583,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;-.4327,-.2506,0;3.9084,-.2548,0;3.7099,-5.3235,0;3.8941,-6.0062,0;3.2114,-6.1903,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-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;.852,-4.7587,0;
Duplicates	ChEBI193270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193270.sdf