CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4357 (1712)

Formula C₂₃H₂₂O₆

MW 394.42

InChIKey ORDAZKGHSNRHTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 3.49

logP 4.0079

PSA 63.22

MR 106.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.77604

PM7_Total_Energy_ev -4892.3922

PM7_Electronic_Energy_ev -41079.13921

PM7_Dipole_Debye 5.32536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 389.22

PM7_COSMO_Volue_cubic_ang 449.1

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.5340054093926727

OPENEYE_Name (1~{S},14~{S})-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

SMILES c1cc2c(c3c1C(=O)C4c5cc(c(cc5OCC4O3)OC)OC)C=CC(O2)(C)C

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C

InChI 1/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3

InChI_3D 1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

AuxInfo 1/0/N:20,21,22,23,1,2,13,14,3,4,16,6,5,7,8,9,11,12,18,17,15,10,19,24,28,29,25,26,27/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;d5s6;s3;s4d11;s6;d13;s5;;s7s15;s16s17;s14;s19;s19;;;d15;s9s16;s10s18;s8s19;s11s22;s12s23;s1;s2;s3;s4;s13;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.2553,1.0344,0;6.1305,1.544,0;1.7652,.0006,0;.0015,1.0204,0;4.3782,1.5364,0;5.2451,3.0582,0;1.7571,1.0226,0;6.1186,2.5602,0;.8793,1.5294,0;4.3756,2.5493,0;.8815,-.5093,0;;5.2362,4.0581,0;6.098,4.5685,0;3.5054,1.0278,0;1.7476,3.047,0;2.6311,1.5313,0;2.6311,2.5425,0;6.9774,4.0729,0;7.5609,5.7228,0;7.9635,3.907,0;1.7469,-2.7595,0;-.8674,-1.4992,0;3.508,.0278,0;.876,2.5375,0;3.5004,3.0482,0;6.984,3.0677,0;.881,-2.2593,0;-.8665,-.4992,0;5.2572,.5344,0;6.5654,1.2973,0;2.1992,-.2477,0;-.4316,1.2703,0;4.8007,4.3038,0;6.0926,5.0685,0;1.4242,3.4284,0;2.0671,3.4316,0;2.6323,1.0313,0;3.0645,2.2932,0;7.0895,5.8895,0;8.0323,5.556,0;7.7276,6.1941,0;8.0465,4.4001,0;7.8806,3.4139,0;8.4566,3.824,0;1.997,-2.3266,0;1.4968,-3.1925,0;2.1798,-3.0097,0;-.3674,-1.4997,0;-1.3674,-1.4988,0;-.8678,-1.9992,0;

Duplicates ChEBI4357

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4357.sdf

Formula	C₂₃H₂₂O₆
MW	394.42
InChIKey	ORDAZKGHSNRHTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	3.49
logP	4.0079
PSA	63.22
MR	106.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.77604
PM7_Total_Energy_ev	-4892.3922
PM7_Electronic_Energy_ev	-41079.13921
PM7_Dipole_Debye	5.32536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	389.22
PM7_COSMO_Volue_cubic_ang	449.1
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.5340054093926727
OPENEYE_Name	(1~{S},14~{S})-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
SMILES	c1cc2c(c3c1C(=O)C4c5cc(c(cc5OCC4O3)OC)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C
InChI	1/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3
InChI_3D	1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
AuxInfo	1/0/N:20,21,22,23,1,2,13,14,3,4,16,6,5,7,8,9,11,12,18,17,15,10,19,24,28,29,25,26,27/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;d5s6;s3;s4d11;s6;d13;s5;;s7s15;s16s17;s14;s19;s19;;;d15;s9s16;s10s18;s8s19;s11s22;s12s23;s1;s2;s3;s4;s13;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.2553,1.0344,0;6.1305,1.544,0;1.7652,.0006,0;.0015,1.0204,0;4.3782,1.5364,0;5.2451,3.0582,0;1.7571,1.0226,0;6.1186,2.5602,0;.8793,1.5294,0;4.3756,2.5493,0;.8815,-.5093,0;;5.2362,4.0581,0;6.098,4.5685,0;3.5054,1.0278,0;1.7476,3.047,0;2.6311,1.5313,0;2.6311,2.5425,0;6.9774,4.0729,0;7.5609,5.7228,0;7.9635,3.907,0;1.7469,-2.7595,0;-.8674,-1.4992,0;3.508,.0278,0;.876,2.5375,0;3.5004,3.0482,0;6.984,3.0677,0;.881,-2.2593,0;-.8665,-.4992,0;5.2572,.5344,0;6.5654,1.2973,0;2.1992,-.2477,0;-.4316,1.2703,0;4.8007,4.3038,0;6.0926,5.0685,0;1.4242,3.4284,0;2.0671,3.4316,0;2.6323,1.0313,0;3.0645,2.2932,0;7.0895,5.8895,0;8.0323,5.556,0;7.7276,6.1941,0;8.0465,4.4001,0;7.8806,3.4139,0;8.4566,3.824,0;1.997,-2.3266,0;1.4968,-3.1925,0;2.1798,-3.0097,0;-.3674,-1.4997,0;-1.3674,-1.4988,0;-.8678,-1.9992,0;
Duplicates	ChEBI4357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4357.sdf