CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6094 (2680)

Formula C₂₁H₁₆O₆

MW 364.35

InChIKey RTDRYYULUYRTAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.9231

PSA 63.22

MR 97.7555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.31289

PM7_Total_Energy_ev -4564.61527

PM7_Electronic_Energy_ev -35172.60451

PM7_Dipole_Debye 5.02441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 349.46

PM7_COSMO_Volue_cubic_ang 402.01

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.453402286282306

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

SMILES c1cc2c(cc1c3c4cc(c(cc4cc5c3C(=O)OC5)OC)OC)OCO2

Canonical_SMILES COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1

InChI 1/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3

InChI_3D 1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,6,4,5,18,19,9,7,12,8,13,15,16,14,10,11,17,22,26,27,25,23,24/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5s7;s1d6;d8s9;s10;s3d11;s2;s6d13;d4;d5s15;s11;s12;;;;d17;s13s19;s14s19;s17s18;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.4706,-3.76,0;3.4736,-4.7657,0;2.6012,.5067,0;.8679,.5078,0;.8679,-1.5035,0;1.7344,-3.7548,0;1.7357,0,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;2.5982,-5.2609,0;1.7275,-4.7548,0;;0,-1.0057,0;4.4307,-1.3199,0;4.4313,.3108,0;1.384,-6.3477,0;-2.3826,.3681,0;-.8639,-2.5069,0;4.7394,-2.2711,0;2.3858,-6.2453,0;.9771,-5.4265,0;5.0234,-.5047,0;-1.5181,.8706,0;-.8653,-1.5069,0;3.9036,-3.51,0;3.9058,-5.017,0;2.6005,1.0067,0;.8679,1.0078,0;.8677,-2.0035,0;1.3023,-3.5033,0;4.2281,.7676,0;4.8644,.5607,0;1.4866,-6.8371,0;.9081,-6.5009,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;-.8632,-3.0069,0;

Duplicates ChEBI6094

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6094.sdf

Formula	C₂₁H₁₆O₆
MW	364.35
InChIKey	RTDRYYULUYRTAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.9231
PSA	63.22
MR	97.7555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.31289
PM7_Total_Energy_ev	-4564.61527
PM7_Electronic_Energy_ev	-35172.60451
PM7_Dipole_Debye	5.02441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	349.46
PM7_COSMO_Volue_cubic_ang	402.01
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.453402286282306
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1~{H}-benzo[f]isobenzofuran-3-one
SMILES	c1cc2c(cc1c3c4cc(c(cc4cc5c3C(=O)OC5)OC)OC)OCO2
Canonical_SMILES	COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1
InChI	1/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
InChI_3D	1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,6,4,5,18,19,9,7,12,8,13,15,16,14,10,11,17,22,26,27,25,23,24/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5s7;s1d6;d8s9;s10;s3d11;s2;s6d13;d4;d5s15;s11;s12;;;;d17;s13s19;s14s19;s17s18;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.4706,-3.76,0;3.4736,-4.7657,0;2.6012,.5067,0;.8679,.5078,0;.8679,-1.5035,0;1.7344,-3.7548,0;1.7357,0,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;2.5982,-5.2609,0;1.7275,-4.7548,0;;0,-1.0057,0;4.4307,-1.3199,0;4.4313,.3108,0;1.384,-6.3477,0;-2.3826,.3681,0;-.8639,-2.5069,0;4.7394,-2.2711,0;2.3858,-6.2453,0;.9771,-5.4265,0;5.0234,-.5047,0;-1.5181,.8706,0;-.8653,-1.5069,0;3.9036,-3.51,0;3.9058,-5.017,0;2.6005,1.0067,0;.8679,1.0078,0;.8677,-2.0035,0;1.3023,-3.5033,0;4.2281,.7676,0;4.8644,.5607,0;1.4866,-6.8371,0;.9081,-6.5009,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;-.8632,-3.0069,0;
Duplicates	ChEBI6094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6094.sdf