CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181762_s0 (97183)

Formula C₂₂H₂₆O₇

MW 402.44

InChIKey HUPGTAGQEXENPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.5396

PSA 72.45

MR 104.473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.9062

PM7_Total_Energy_ev -5116.94466

PM7_Electronic_Energy_ev -43931.27055

PM7_Dipole_Debye 3.56419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 396.7

PM7_COSMO_Volue_cubic_ang 471.55

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.36412214100448

OPENEYE_Name (2~{S},3~{S},3~{a}~{S},5~{S})-3~{a}-allyl-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3,4,5-tetrahydrobenzofuran-6-one

SMILES c1c(cc(c2c1OCO2)OC)C3C(C4(C(=C(C(=O)C(C4)OC)OC)O3)CC=C)C

Canonical_SMILES C=CC[C@]12C[C@H](OC)C(=O)C(=C2O[C@@H]([C@H]1C)c1cc(OC)c2c(c1)OCO2)OC

InChI 1/C22H26O7/c1-6-7-22-10-16(25-4)17(23)20(26-5)21(22)29-18(12(22)2)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-9,12,16,18H,1,7,10-11H2,2-5H3

InChI_3D 1S/C22H26O7/c1-6-7-22-10-16(25-4)17(23)20(26-5)21(22)29-18(12(22)2)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-9,12,16,18H,1,7,10-11H2,2-5H3/t12-,16+,18+,22+/m1/s1

AuxInfo 1/0/N:10,18,19,21,20,11,22,2,1,12,13,16,3,6,4,15,9,14,5,7,8,17,23,27,29,28,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;d7;s7;;d10;;;s3;s9s12;s14;s8s12s16;s16;;;;s11s17;d9;s4s13;s5s13;s8s14;s6s19;s7s20;s15s21;s1;s2;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:.868,-1.5037,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-3.6709,-.3937,0;-2.9266,-1.0701,0;-4.6252,-.7114,0;-4.3379,-5.1962,0;-3.424,-4.7901,0;-4.0866,-2.3619,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-4.833,-1.6955,0;-2.2619,-2.5578,0;-3.1347,-2.0553,0;-.9599,-3.7271,0;1.734,2.0079,0;-4.2084,1.2529,0;-6.2827,-4.0323,0;-3.3188,-3.7956,0;-5.3712,-.0454,0;2.6938,-1.3184,0;2.6938,.311,0;-1.9252,-.9636,0;.868,1.5079,0;-3.4643,.5847,0;-5.7555,-3.1826,0;.8677,-2.0037,0;-.4337,.2487,0;-4.3905,-5.6934,0;-4.7422,-4.902,0;-3.0197,-5.0842,0;-3.852,-2.8034,0;-4.48,-2.6705,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2199,-2.287,0;-5.297,-1.5092,0;-2.5553,-2.9627,0;-.6258,-3.3551,0;-.5879,-4.0612,0;-1.294,-4.0991,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-4.5424,.8809,0;-3.8743,1.6249,0;-4.5804,1.587,0;-5.8578,-4.2959,0;-6.7076,-3.7687,0;-6.5463,-4.4572,0;-2.8216,-3.8482,0;-3.8161,-3.743,0;

Duplicates ChEBI181762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181762_s0.sdf

Formula	C₂₂H₂₆O₇
MW	402.44
InChIKey	HUPGTAGQEXENPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.5396
PSA	72.45
MR	104.473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.9062
PM7_Total_Energy_ev	-5116.94466
PM7_Electronic_Energy_ev	-43931.27055
PM7_Dipole_Debye	3.56419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	396.7
PM7_COSMO_Volue_cubic_ang	471.55
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.36412214100448
OPENEYE_Name	(2~{S},3~{S},3~{a}~{S},5~{S})-3~{a}-allyl-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3,4,5-tetrahydrobenzofuran-6-one
SMILES	c1c(cc(c2c1OCO2)OC)C3C(C4(C(=C(C(=O)C(C4)OC)OC)O3)CC=C)C
Canonical_SMILES	C=CC[C@]12C[C@H](OC)C(=O)C(=C2O[C@@H]([C@H]1C)c1cc(OC)c2c(c1)OCO2)OC
InChI	1/C22H26O7/c1-6-7-22-10-16(25-4)17(23)20(26-5)21(22)29-18(12(22)2)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-9,12,16,18H,1,7,10-11H2,2-5H3
InChI_3D	1S/C22H26O7/c1-6-7-22-10-16(25-4)17(23)20(26-5)21(22)29-18(12(22)2)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-9,12,16,18H,1,7,10-11H2,2-5H3/t12-,16+,18+,22+/m1/s1
AuxInfo	1/0/N:10,18,19,21,20,11,22,2,1,12,13,16,3,6,4,15,9,14,5,7,8,17,23,27,29,28,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;d7;s7;;d10;;;s3;s9s12;s14;s8s12s16;s16;;;;s11s17;d9;s4s13;s5s13;s8s14;s6s19;s7s20;s15s21;s1;s2;s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:.868,-1.5037,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-3.6709,-.3937,0;-2.9266,-1.0701,0;-4.6252,-.7114,0;-4.3379,-5.1962,0;-3.424,-4.7901,0;-4.0866,-2.3619,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-4.833,-1.6955,0;-2.2619,-2.5578,0;-3.1347,-2.0553,0;-.9599,-3.7271,0;1.734,2.0079,0;-4.2084,1.2529,0;-6.2827,-4.0323,0;-3.3188,-3.7956,0;-5.3712,-.0454,0;2.6938,-1.3184,0;2.6938,.311,0;-1.9252,-.9636,0;.868,1.5079,0;-3.4643,.5847,0;-5.7555,-3.1826,0;.8677,-2.0037,0;-.4337,.2487,0;-4.3905,-5.6934,0;-4.7422,-4.902,0;-3.0197,-5.0842,0;-3.852,-2.8034,0;-4.48,-2.6705,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2199,-2.287,0;-5.297,-1.5092,0;-2.5553,-2.9627,0;-.6258,-3.3551,0;-.5879,-4.0612,0;-1.294,-4.0991,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-4.5424,.8809,0;-3.8743,1.6249,0;-4.5804,1.587,0;-5.8578,-4.2959,0;-6.7076,-3.7687,0;-6.5463,-4.4572,0;-2.8216,-3.8482,0;-3.8161,-3.743,0;
Duplicates	ChEBI181762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181762_s0.sdf