CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194278 (2536881)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey QXGISKPRHNUTQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 2.95

logP 3.2145

PSA 76.36

MR 93.459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.62629

PM7_Total_Energy_ev -4613.53306

PM7_Electronic_Energy_ev -33865.94131

PM7_Dipole_Debye 3.11636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 349.07

PM7_COSMO_Volue_cubic_ang 384.6

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 2.821264586924811

OPENEYE_Name 7-(3,4-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1cc(c(cc1c2coc3cc4c(c(c3c2=O)OC)OCO4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1

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

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

AuxInfo 1/0/N:17,18,19,1,2,3,4,13,16,5,14,10,11,7,8,6,15,9,12,20,24,25,26,21,22,23/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s4;d8;s2;s3d10;d6s9;;s5d13;s6s14;;;;;d15;s7s13;s8s16;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7328,1.0019,0;-2.6025,1.4957,0;-.8718,2.5084,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6068,2.5008,0;-1.7415,3.0123,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-4.3388,2.4882,0;-2.6141,4.5085,0;3.4652,3.0136,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4765,2.9945,0;-1.7459,4.0123,0;2.5998,2.5124,0;-1.7306,.5019,0;-3.034,1.2432,0;-.4392,2.759,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-4.0857,2.057,0;-4.592,2.9194,0;-4.77,2.2351,0;-2.8622,4.0744,0;-2.3659,4.9426,0;-3.0482,4.7567,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;

Duplicates CHEMBL5194278

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194278.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	QXGISKPRHNUTQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	2.95
logP	3.2145
PSA	76.36
MR	93.459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.62629
PM7_Total_Energy_ev	-4613.53306
PM7_Electronic_Energy_ev	-33865.94131
PM7_Dipole_Debye	3.11636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	349.07
PM7_COSMO_Volue_cubic_ang	384.6
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	2.821264586924811
OPENEYE_Name	7-(3,4-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1cc(c(cc1c2coc3cc4c(c(c3c2=O)OC)OCO4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1
InChI	1/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3
InChI_3D	1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,13,16,5,14,10,11,7,8,6,15,9,12,20,24,25,26,21,22,23/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s4;d8;s2;s3d10;d6s9;;s5d13;s6s14;;;;;d15;s7s13;s8s16;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7328,1.0019,0;-2.6025,1.4957,0;-.8718,2.5084,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6068,2.5008,0;-1.7415,3.0123,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-4.3388,2.4882,0;-2.6141,4.5085,0;3.4652,3.0136,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4765,2.9945,0;-1.7459,4.0123,0;2.5998,2.5124,0;-1.7306,.5019,0;-3.034,1.2432,0;-.4392,2.759,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-4.0857,2.057,0;-4.592,2.9194,0;-4.77,2.2351,0;-2.8622,4.0744,0;-2.3659,4.9426,0;-3.0482,4.7567,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;
Duplicates	CHEMBL5194278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194278.sdf