CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188948 (103224)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey HZHNYQLMLQAKSH-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 2.67

logP 3.2145

PSA 76.36

MR 93.459

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.06634

PM7_Total_Energy_ev -4613.68274

PM7_Electronic_Energy_ev -33896.8726

PM7_Dipole_Debye 2.15036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 354.92

PM7_COSMO_Volue_cubic_ang 386.29

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 2.8695035460992906

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

SMILES c1cc(cc2c1c(=O)c(c(o2)c3cc4c(c(c3)OC)OCO4)OC)OC

Canonical_SMILES COc1ccc2c(c1)oc(c(c2=O)OC)c1cc(OC)c2c(c1)OCO2

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

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

AuxInfo 1/0/N:17,18,19,2,1,4,3,5,16,7,11,6,9,12,8,14,13,10,15,20,24,25,26,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;s5d6;d8;s2d5;d4s10;s7;s6;d13s14;;;;;d14;s9s13;s8s16;s10s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.868,-.4978,0;;4.3483,2.502,0;5.2152,.9977,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;5.2129,3.0046,0;1.7374,1.0057,0;6.0846,2.5003,0;0,1.0057,0;6.0895,1.4946,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4248,4.0939,0;-.8705,2.5031,0;6.9541,-.0062,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;5.4231,3.9896,0;6.8334,3.1736,0;-.8675,1.5031,0;6.955,.9938,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;3.9154,2.7522,0;5.2132,.4977,0;.8678,2.0138,0;6.9005,4.248,0;6.3213,4.5831,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;6.4541,-.0057,0;7.4541,-.0067,0;6.9536,-.5062,0;3.8381,-1.5046,0;4.3368,-2.0059,0;4.8381,-1.5072,0;

Duplicates ChEBI188948

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188948.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	HZHNYQLMLQAKSH-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	2.67
logP	3.2145
PSA	76.36
MR	93.459
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.06634
PM7_Total_Energy_ev	-4613.68274
PM7_Electronic_Energy_ev	-33896.8726
PM7_Dipole_Debye	2.15036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	354.92
PM7_COSMO_Volue_cubic_ang	386.29
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	2.8695035460992906
OPENEYE_Name	3,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(c(o2)c3cc4c(c(c3)OC)OCO4)OC)OC
Canonical_SMILES	COc1ccc2c(c1)oc(c(c2=O)OC)c1cc(OC)c2c(c1)OCO2
InChI	1/C19H16O7/c1-21-11-4-5-12-13(8-11)26-17(19(23-3)16(12)20)10-6-14(22-2)18-15(7-10)24-9-25-18/h4-8H,9H2,1-3H3
InChI_3D	1S/C19H16O7/c1-21-11-4-5-12-13(8-11)26-17(19(23-3)16(12)20)10-6-14(22-2)18-15(7-10)24-9-25-18/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:17,18,19,2,1,4,3,5,16,7,11,6,9,12,8,14,13,10,15,20,24,25,26,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;s5d6;d8;s2d5;d4s10;s7;s6;d13s14;;;;;d14;s9s13;s8s16;s10s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.868,-.4978,0;;4.3483,2.502,0;5.2152,.9977,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;5.2129,3.0046,0;1.7374,1.0057,0;6.0846,2.5003,0;0,1.0057,0;6.0895,1.4946,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4248,4.0939,0;-.8705,2.5031,0;6.9541,-.0062,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;5.4231,3.9896,0;6.8334,3.1736,0;-.8675,1.5031,0;6.955,.9938,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;3.9154,2.7522,0;5.2132,.4977,0;.8678,2.0138,0;6.9005,4.248,0;6.3213,4.5831,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;6.4541,-.0057,0;7.4541,-.0067,0;6.9536,-.5062,0;3.8381,-1.5046,0;4.3368,-2.0059,0;4.8381,-1.5072,0;
Duplicates	ChEBI188948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188948.sdf