CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179455 (95451)

Formula C₂₁H₁₈O₁₀

MW 430.37

InChIKey IFRKPKWNSUEXHO-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 10

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.9518

PSA 104.05

MR 106.014

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.67

PM7_Total_Energy_ev -5770.35216

PM7_Electronic_Energy_ev -46864.74707

PM7_Dipole_Debye 5.62531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 397.78

PM7_COSMO_Volue_cubic_ang 448.24

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.9227641945565828

OPENEYE_Name 4,7,9-trimethoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1c(cc(c2c1OCO2)OC)c3c(c(=O)c4c(o3)c(c5c(c4OC)OCO5)OC)OC

Canonical_SMILES COc1cc(cc2c1OCO2)c1oc2c(OC)c3OCOc3c(c2c(=O)c1OC)OC

InChI 1/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3

InChI_3D 1S/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3

AuxInfo 1/0/N:18,19,21,20,2,1,16,17,3,10,5,4,14,13,7,11,6,15,12,8,9,22,28,29,31,30,24,25,26,27,23/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1;d4;d5;;s8;d2s7;s4d8;s6d9;s3;s4;d13s14;;;;;;;d14;s6s13;s5s16;s7s16;s8s17;s9s17;s10s18;s11s19;s12s20;s15s21;s1;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7333,-.0033,0;-.8653,-1.507,0;-.8653,-.5012,0;1.7357,1.0057,0;-2.6013,-.5,0;1.7371,0,0;-2.6013,-1.5071,0;3.4726,1.0054,0;3.4722,-.0024,0;-1.7333,-2.0149,0;2.6012,1.5124,0;2.6037,-.4989,0;;.8679,1.5135,0;0,1.0057,0;-4.1511,-1.0035,0;5.0234,.501,0;-2.5993,-3.515,0;3.4652,3.0136,0;1.7354,-1.9976,0;-1.521,2.8763,0;.8679,2.5135,0;.8679,-.4978,0;-3.5591,-.1887,0;-3.5591,-1.8181,0;4.4313,1.3165,0;4.4307,-.3142,0;-1.7333,-3.0149,0;2.5998,2.5124,0;2.6022,-1.4989,0;-1.5181,1.8763,0;-1.7331,.4967,0;-.4316,-1.7558,0;-4.5226,-1.3381,0;-4.5227,-.6689,0;5.3951,.8354,0;5.3949,.1663,0;-2.8493,-3.082,0;-2.3493,-3.948,0;-3.0323,-3.765,0;3.7158,2.5809,0;3.2146,3.4462,0;3.8979,3.2642,0;1.4861,-1.5642,0;1.302,-2.2469,0;1.9848,-2.431,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;

Duplicates ChEBI179455

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179455.sdf

Formula	C₂₁H₁₈O₁₀
MW	430.37
InChIKey	IFRKPKWNSUEXHO-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	10
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.9518
PSA	104.05
MR	106.014
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.67
PM7_Total_Energy_ev	-5770.35216
PM7_Electronic_Energy_ev	-46864.74707
PM7_Dipole_Debye	5.62531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	397.78
PM7_COSMO_Volue_cubic_ang	448.24
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.9227641945565828
OPENEYE_Name	4,7,9-trimethoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1c(cc(c2c1OCO2)OC)c3c(c(=O)c4c(o3)c(c5c(c4OC)OCO5)OC)OC
Canonical_SMILES	COc1cc(cc2c1OCO2)c1oc2c(OC)c3OCOc3c(c2c(=O)c1OC)OC
InChI	1/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3
InChI_3D	1S/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3
AuxInfo	1/0/N:18,19,21,20,2,1,16,17,3,10,5,4,14,13,7,11,6,15,12,8,9,22,28,29,31,30,24,25,26,27,23/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1;d4;d5;;s8;d2s7;s4d8;s6d9;s3;s4;d13s14;;;;;;;d14;s6s13;s5s16;s7s16;s8s17;s9s17;s10s18;s11s19;s12s20;s15s21;s1;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7333,-.0033,0;-.8653,-1.507,0;-.8653,-.5012,0;1.7357,1.0057,0;-2.6013,-.5,0;1.7371,0,0;-2.6013,-1.5071,0;3.4726,1.0054,0;3.4722,-.0024,0;-1.7333,-2.0149,0;2.6012,1.5124,0;2.6037,-.4989,0;;.8679,1.5135,0;0,1.0057,0;-4.1511,-1.0035,0;5.0234,.501,0;-2.5993,-3.515,0;3.4652,3.0136,0;1.7354,-1.9976,0;-1.521,2.8763,0;.8679,2.5135,0;.8679,-.4978,0;-3.5591,-.1887,0;-3.5591,-1.8181,0;4.4313,1.3165,0;4.4307,-.3142,0;-1.7333,-3.0149,0;2.5998,2.5124,0;2.6022,-1.4989,0;-1.5181,1.8763,0;-1.7331,.4967,0;-.4316,-1.7558,0;-4.5226,-1.3381,0;-4.5227,-.6689,0;5.3951,.8354,0;5.3949,.1663,0;-2.8493,-3.082,0;-2.3493,-3.948,0;-3.0323,-3.765,0;3.7158,2.5809,0;3.2146,3.4462,0;3.8979,3.2642,0;1.4861,-1.5642,0;1.302,-2.2469,0;1.9848,-2.431,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;
Duplicates	ChEBI179455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179455.sdf