CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9442 (4301)

Formula C₂₃H₂₂O₇

MW 410.42

InChIKey AQBZCCQCDWNNJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.1119

PSA 83.45

MR 108.029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.63148

PM7_Total_Energy_ev -5187.63136

PM7_Electronic_Energy_ev -44240.23589

PM7_Dipole_Debye 5.15764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 393.64

PM7_COSMO_Volue_cubic_ang 457.81

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.607914220066377

OPENEYE_Name (1~{R},14~{R})-14-hydroxy-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)C4(c5cc(c(cc5OCC4O3)OC)OC)O)C=CC(O2)(C)C

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

InChI 1/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3

InChI_3D 1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1

AuxInfo 1/0/N:20,21,22,23,1,2,13,14,3,4,16,6,5,7,8,9,11,12,17,10,15,19,18,24,28,29,30,25,26,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;d5s6;s3;s4d11;s6;d13;s5;;s16;s7s15s17;s14;s19;s19;;;d15;s9s16;s10s17;s8s19;s18;s11s22;s12s23;s1;s2;s3;s4;s13;s14;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/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;2.6311,2.5425,0;2.6311,1.5313,0;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;1.7642,2.0298,0;.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;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;1.3316,1.779,0;

Duplicates ChEBI9442;ChEBI182745_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9442.sdf

Formula	C₂₃H₂₂O₇
MW	410.42
InChIKey	AQBZCCQCDWNNJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.1119
PSA	83.45
MR	108.029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.63148
PM7_Total_Energy_ev	-5187.63136
PM7_Electronic_Energy_ev	-44240.23589
PM7_Dipole_Debye	5.15764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	393.64
PM7_COSMO_Volue_cubic_ang	457.81
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.607914220066377
OPENEYE_Name	(1~{R},14~{R})-14-hydroxy-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)C4(c5cc(c(cc5OCC4O3)OC)OC)O)C=CC(O2)(C)C
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C
InChI	1/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3
InChI_3D	1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
AuxInfo	1/0/N:20,21,22,23,1,2,13,14,3,4,16,6,5,7,8,9,11,12,17,10,15,19,18,24,28,29,30,25,26,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;d5s6;s3;s4d11;s6;d13;s5;;s16;s7s15s17;s14;s19;s19;;;d15;s9s16;s10s17;s8s19;s18;s11s22;s12s23;s1;s2;s3;s4;s13;s14;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/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;2.6311,2.5425,0;2.6311,1.5313,0;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;1.7642,2.0298,0;.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;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;1.3316,1.779,0;
Duplicates	ChEBI9442;ChEBI182745_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9442.sdf