CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9643 (4420)

Formula C₂₃H₂₂O₇

MW 410.42

InChIKey JLTNCZQNGBLBGO-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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7135

PSA 83.45

MR 109.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.90271

PM7_Total_Energy_ev -5187.98506

PM7_Electronic_Energy_ev -43967.17326

PM7_Dipole_Debye 5.81929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 395.06

PM7_COSMO_Volue_cubic_ang 455.47

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.529436400201106

OPENEYE_Name (1~{S},14~{S})-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-3,5,9,11,15,17,19-heptaen-13-one

SMILES c1c2c(cc(c1OC)OC)OCC3C2C(=O)c4c(c5c(cc4O)OC(C=C5)(C)C)O3

Canonical_SMILES COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C

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

InChI_3D 1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1

AuxInfo 1/0/N:20,21,22,23,13,14,1,2,3,16,4,6,11,8,7,10,12,18,17,5,15,9,19,28,24,29,30,25,26,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s4;d3s6;d4s5;s1;s2d5;s3d10;s4;d13;s5;;s6s15;s16s17;s14;s19;s19;;;d15;s8s16;s9s18;s7s19;s11;s10s22;s12s23;s1;s2;s3;s13;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:1.7652,.0006,0;6.1305,1.544,0;.0015,1.0204,0;5.2451,3.0582,0;4.3782,1.5364,0;1.7571,1.0226,0;6.1186,2.5602,0;.8793,1.5294,0;4.3756,2.5493,0;.8815,-.5093,0;5.2553,1.0344,0;;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;5.259,.0344,0;.881,-2.2593,0;-.8665,-.4992,0;2.1992,-.2477,0;6.5654,1.2973,0;-.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;7.7276,6.1941,0;8.0323,5.556,0;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;5.693,-.214,0;

Duplicates ChEBI9643

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9643.sdf

Formula	C₂₃H₂₂O₇
MW	410.42
InChIKey	JLTNCZQNGBLBGO-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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7135
PSA	83.45
MR	109.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.90271
PM7_Total_Energy_ev	-5187.98506
PM7_Electronic_Energy_ev	-43967.17326
PM7_Dipole_Debye	5.81929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	395.06
PM7_COSMO_Volue_cubic_ang	455.47
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.529436400201106
OPENEYE_Name	(1~{S},14~{S})-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-3,5,9,11,15,17,19-heptaen-13-one
SMILES	c1c2c(cc(c1OC)OC)OCC3C2C(=O)c4c(c5c(cc4O)OC(C=C5)(C)C)O3
Canonical_SMILES	COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C
InChI	1/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3
InChI_3D	1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
AuxInfo	1/0/N:20,21,22,23,13,14,1,2,3,16,4,6,11,8,7,10,12,18,17,5,15,9,19,28,24,29,30,25,26,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s4;d3s6;d4s5;s1;s2d5;s3d10;s4;d13;s5;;s6s15;s16s17;s14;s19;s19;;;d15;s8s16;s9s18;s7s19;s11;s10s22;s12s23;s1;s2;s3;s13;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:1.7652,.0006,0;6.1305,1.544,0;.0015,1.0204,0;5.2451,3.0582,0;4.3782,1.5364,0;1.7571,1.0226,0;6.1186,2.5602,0;.8793,1.5294,0;4.3756,2.5493,0;.8815,-.5093,0;5.2553,1.0344,0;;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;5.259,.0344,0;.881,-2.2593,0;-.8665,-.4992,0;2.1992,-.2477,0;6.5654,1.2973,0;-.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;7.7276,6.1941,0;8.0323,5.556,0;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;5.693,-.214,0;
Duplicates	ChEBI9643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9643.sdf