CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6093 (2679)

Formula C₂₂H₁₈O₇

MW 394.38

InChIKey ANFSXHKDCKWWDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

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 3.74

logP 3.9317

PSA 72.45

MR 104.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.93151

PM7_Total_Energy_ev -5009.35811

PM7_Electronic_Energy_ev -40452.38502

PM7_Dipole_Debye 5.31073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 372.13

PM7_COSMO_Volue_cubic_ang 435.06

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.454708643617021

OPENEYE_Name 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3~{H}-benzo[f]isobenzofuran-1-one

SMILES c1cc2c(cc1c3c4cc(c(cc4c(c5c3C(=O)OC5)OC)OC)OC)OCO2

Canonical_SMILES COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC

InChI 1/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

InChI_3D 1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,5,3,4,18,19,8,6,7,11,12,14,15,13,9,10,16,17,23,27,28,29,26,24,25/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s6s8;d9;s10;s2;s5d12;s3;s4d14;s7d11;s10;s11;;;;;d17;s12s19;s13s19;s17s18;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:3.4706,-2.7543,0;3.4736,-3.76,0;.8679,-.4978,0;.8679,1.5135,0;1.7344,-2.7491,0;1.7371,0,0;1.7357,1.0057,0;2.6011,-2.2489,0;2.6037,-.4989,0;3.4722,-.0024,0;3.4726,1.0054,0;2.5983,-4.2552,0;1.7275,-3.7491,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;1.384,-5.3421,0;-.8639,-1.5012,0;-1.732,1.0007,0;3.4652,3.0136,0;4.7394,-1.2654,0;2.3858,-5.2396,0;.9771,-4.4208,0;5.0234,.501,0;-.8653,-.5012,0;-.8675,1.5032,0;2.5999,2.5124,0;3.9036,-2.5043,0;3.9058,-4.0113,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.4976,0;4.2281,1.7733,0;4.8644,1.5664,0;1.4866,-5.8314,0;.9081,-5.4952,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;

Duplicates ChEBI6093

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6093.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6093.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6093.sdf

Formula	C₂₂H₁₈O₇
MW	394.38
InChIKey	ANFSXHKDCKWWDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
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	3.74
logP	3.9317
PSA	72.45
MR	104.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.93151
PM7_Total_Energy_ev	-5009.35811
PM7_Electronic_Energy_ev	-40452.38502
PM7_Dipole_Debye	5.31073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	372.13
PM7_COSMO_Volue_cubic_ang	435.06
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.454708643617021
OPENEYE_Name	9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3~{H}-benzo[f]isobenzofuran-1-one
SMILES	c1cc2c(cc1c3c4cc(c(cc4c(c5c3C(=O)OC5)OC)OC)OC)OCO2
Canonical_SMILES	COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC
InChI	1/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
InChI_3D	1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,5,3,4,18,19,8,6,7,11,12,14,15,13,9,10,16,17,23,27,28,29,26,24,25/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s6s8;d9;s10;s2;s5d12;s3;s4d14;s7d11;s10;s11;;;;;d17;s12s19;s13s19;s17s18;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:3.4706,-2.7543,0;3.4736,-3.76,0;.8679,-.4978,0;.8679,1.5135,0;1.7344,-2.7491,0;1.7371,0,0;1.7357,1.0057,0;2.6011,-2.2489,0;2.6037,-.4989,0;3.4722,-.0024,0;3.4726,1.0054,0;2.5983,-4.2552,0;1.7275,-3.7491,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;1.384,-5.3421,0;-.8639,-1.5012,0;-1.732,1.0007,0;3.4652,3.0136,0;4.7394,-1.2654,0;2.3858,-5.2396,0;.9771,-4.4208,0;5.0234,.501,0;-.8653,-.5012,0;-.8675,1.5032,0;2.5999,2.5124,0;3.9036,-2.5043,0;3.9058,-4.0113,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.4976,0;4.2281,1.7733,0;4.8644,1.5664,0;1.4866,-5.8314,0;.9081,-5.4952,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;
Duplicates	ChEBI6093
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6093.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6093.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6093.sdf