CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193491 (106823)

Formula C₂₃H₁₈O₈

MW 422.39

InChIKey DHHUFQCTMOFVTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.6908

PSA 100.5

MR 113.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.35539

PM7_Total_Energy_ev -5426.38756

PM7_Electronic_Energy_ev -43781.02532

PM7_Dipole_Debye 6.52905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 402.59

PM7_COSMO_Volue_cubic_ang 465.22

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 3.177092233009709

OPENEYE_Name 6-(1,3-benzodioxol-5-yl)-5-hydroxy-2-isopropenyl-4,9-dimethoxy-furo[3,2-g]chromen-7-one

SMILES c1cc2c(cc1c3c(c4c(c(c5c(c4OC)cc(o5)C(=C)C)OC)oc3=O)O)OCO2

Canonical_SMILES COc1c2c(O)c(c3ccc4c(c3)OCO4)c(=O)oc2c(c2c1cc(o2)C(=C)C)OC

InChI 1/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3

InChI_3D 1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3

AuxInfo 1/0/N:18,21,22,23,1,2,4,3,20,19,6,5,9,14,10,15,7,16,12,8,11,13,17,29,24,30,31,27,28,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;;d5;s2;s4d9;s7;s5d7;s8d11;d3;s6;s7d15;s15;;s14d18;;s19;;;d17;s8s14;s11s17;s9s20;s10s20;s16;s12s22;s13s23;s1;s2;s3;s4;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;/rC:-.875,-1.5014,0;-1.7462,-2.0037,0;4.4354,-.3289,0;-1.7333,.0078,0;3.4778,-.0124,0;-.8685,-.4956,0;1.7424,-.0104,0;3.483,.9962,0;-2.611,-1.4903,0;-2.6045,-.4832,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;;.8635,-.5044,0;.005,1.0056,0;6.5279,-.3898,0;6.0324,.4788,0;-4.1575,-.9767,0;6.5368,1.3422,0;3.474,-2.0124,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;-3.5707,-1.7951,0;-3.5603,-.1657,0;.8552,-1.5044,0;2.6085,-1.5114,0;2.6093,2.5028,0;-.4429,-1.7529,0;-1.7494,-2.5037,0;4.5875,-.8052,0;-1.7298,.5078,0;7.0279,-.3924,0;6.2757,-.8215,0;-4.5312,-1.3089,0;-4.5269,-.6398,0;6.1051,1.5945,0;6.9685,1.09,0;6.789,1.774,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;1.2861,-1.758,0;

Duplicates ChEBI193491

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193491.sdf

Formula	C₂₃H₁₈O₈
MW	422.39
InChIKey	DHHUFQCTMOFVTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.6908
PSA	100.5
MR	113.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.35539
PM7_Total_Energy_ev	-5426.38756
PM7_Electronic_Energy_ev	-43781.02532
PM7_Dipole_Debye	6.52905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	402.59
PM7_COSMO_Volue_cubic_ang	465.22
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	3.177092233009709
OPENEYE_Name	6-(1,3-benzodioxol-5-yl)-5-hydroxy-2-isopropenyl-4,9-dimethoxy-furo[3,2-g]chromen-7-one
SMILES	c1cc2c(cc1c3c(c4c(c(c5c(c4OC)cc(o5)C(=C)C)OC)oc3=O)O)OCO2
Canonical_SMILES	COc1c2c(O)c(c3ccc4c(c3)OCO4)c(=O)oc2c(c2c1cc(o2)C(=C)C)OC
InChI	1/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3
InChI_3D	1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3
AuxInfo	1/0/N:18,21,22,23,1,2,4,3,20,19,6,5,9,14,10,15,7,16,12,8,11,13,17,29,24,30,31,27,28,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;;d5;s2;s4d9;s7;s5d7;s8d11;d3;s6;s7d15;s15;;s14d18;;s19;;;d17;s8s14;s11s17;s9s20;s10s20;s16;s12s22;s13s23;s1;s2;s3;s4;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;/rC:-.875,-1.5014,0;-1.7462,-2.0037,0;4.4354,-.3289,0;-1.7333,.0078,0;3.4778,-.0124,0;-.8685,-.4956,0;1.7424,-.0104,0;3.483,.9962,0;-2.611,-1.4903,0;-2.6045,-.4832,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;;.8635,-.5044,0;.005,1.0056,0;6.5279,-.3898,0;6.0324,.4788,0;-4.1575,-.9767,0;6.5368,1.3422,0;3.474,-2.0124,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;-3.5707,-1.7951,0;-3.5603,-.1657,0;.8552,-1.5044,0;2.6085,-1.5114,0;2.6093,2.5028,0;-.4429,-1.7529,0;-1.7494,-2.5037,0;4.5875,-.8052,0;-1.7298,.5078,0;7.0279,-.3924,0;6.2757,-.8215,0;-4.5312,-1.3089,0;-4.5269,-.6398,0;6.1051,1.5945,0;6.9685,1.09,0;6.789,1.774,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;1.2861,-1.758,0;
Duplicates	ChEBI193491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193491.sdf