CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9048 (4076)

Formula C₃₀H₃₂O₉

MW 536.58

InChIKey UFCGDBKFOKKVAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.4

logP 4.958

PSA 101.91

MR 142.955

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.99261

PM7_Total_Energy_ev -6771.54969

PM7_Electronic_Energy_ev -72374.64237

PM7_Dipole_Debye 1.70288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 455.98

PM7_COSMO_Volue_cubic_ang 634.95

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.649330095862765

OPENEYE_Name [(8~{S},9~{S},10~{S})-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2c3cc(c(c(c3-c4c(cc5c(c4OC)OCO5)CC(C2(C)O)C)OC)OC)OC

Canonical_SMILES COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C

InChI 1/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3

InChI_3D 1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1

AuxInfo 1/0/N:25,26,27,30,28,29,1,2,3,4,5,20,6,7,21,23,10,11,12,15,13,8,9,18,14,16,17,22,19,24,31,34,35,38,36,37,32,33,39/E:(8,9)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s8;d4s5;d6s8;d7s9;s6;d13;s7;d8s14;d9;d15s17;s10;s11;;s12;s20;s22s23;s23;s24;;;;;d19;s13s21;s14s21;s24;s15s27;s16s28;s17s29;s18s30;s19s22;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9568,7.4496,0;-1.832,3.2516,0;-2.9568,5.7175,0;-2.698,4.7516,0;0,2.0104,0;-2.4568,6.5835,0;-1.832,4.2516,0;-3.9568,7.4496,0;-4.4568,6.5835,0;-2.698,2.7516,0;-3.9568,5.7175,0;-3.564,4.2516,0;-3.564,3.2516,0;0,3.0104,0;-1.4909,6.8424,0;-5.5395,7.786,0;-.866,4.5104,0;-.6248,6.3424,0;-.366,5.3764,0;-.366,7.3083,0;1.1495,6.2514,0;-3.564,1.2516,0;-5.4568,4.8515,0;-4.43,5.7516,0;-5.9456,2.8766,0;.866,3.5104,0;-4.6259,8.1927,0;-5.4349,6.7914,0;.3411,4.6693,0;-2.698,1.7516,0;-4.4568,4.8515,0;-4.43,4.7516,0;-5.0795,2.3766,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.7068,7.8826,0;-1.3989,3.0016,0;-1.1373,7.1959,0;-1.7409,7.2754,0;-5.694,8.2615,0;-6.0285,7.682,0;-.3831,4.381,0;-.1248,6.3424,0;.1169,7.1789,0;-.849,7.4377,0;-.2366,7.7912,0;.8995,6.6844,0;1.3995,5.8184,0;1.5825,6.5014,0;-3.814,1.6846,0;-3.314,.8186,0;-3.997,1.0016,0;-5.4568,5.3515,0;-5.4568,4.3515,0;-5.9568,4.8515,0;-3.93,5.7516,0;-4.93,5.7516,0;-4.43,6.2516,0;-5.6956,3.3096,0;-6.1956,2.4436,0;-6.3786,3.1266,0;.824,4.7987,0;

Duplicates ChEBI9048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9048.sdf

Formula	C₃₀H₃₂O₉
MW	536.58
InChIKey	UFCGDBKFOKKVAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.4
logP	4.958
PSA	101.91
MR	142.955
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.99261
PM7_Total_Energy_ev	-6771.54969
PM7_Electronic_Energy_ev	-72374.64237
PM7_Dipole_Debye	1.70288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	455.98
PM7_COSMO_Volue_cubic_ang	634.95
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.649330095862765
OPENEYE_Name	[(8~{S},9~{S},10~{S})-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2c3cc(c(c(c3-c4c(cc5c(c4OC)OCO5)CC(C2(C)O)C)OC)OC)OC
Canonical_SMILES	COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C
InChI	1/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3
InChI_3D	1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1
AuxInfo	1/0/N:25,26,27,30,28,29,1,2,3,4,5,20,6,7,21,23,10,11,12,15,13,8,9,18,14,16,17,22,19,24,31,34,35,38,36,37,32,33,39/E:(8,9)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s8;d4s5;d6s8;d7s9;s6;d13;s7;d8s14;d9;d15s17;s10;s11;;s12;s20;s22s23;s23;s24;;;;;d19;s13s21;s14s21;s24;s15s27;s16s28;s17s29;s18s30;s19s22;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9568,7.4496,0;-1.832,3.2516,0;-2.9568,5.7175,0;-2.698,4.7516,0;0,2.0104,0;-2.4568,6.5835,0;-1.832,4.2516,0;-3.9568,7.4496,0;-4.4568,6.5835,0;-2.698,2.7516,0;-3.9568,5.7175,0;-3.564,4.2516,0;-3.564,3.2516,0;0,3.0104,0;-1.4909,6.8424,0;-5.5395,7.786,0;-.866,4.5104,0;-.6248,6.3424,0;-.366,5.3764,0;-.366,7.3083,0;1.1495,6.2514,0;-3.564,1.2516,0;-5.4568,4.8515,0;-4.43,5.7516,0;-5.9456,2.8766,0;.866,3.5104,0;-4.6259,8.1927,0;-5.4349,6.7914,0;.3411,4.6693,0;-2.698,1.7516,0;-4.4568,4.8515,0;-4.43,4.7516,0;-5.0795,2.3766,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.7068,7.8826,0;-1.3989,3.0016,0;-1.1373,7.1959,0;-1.7409,7.2754,0;-5.694,8.2615,0;-6.0285,7.682,0;-.3831,4.381,0;-.1248,6.3424,0;.1169,7.1789,0;-.849,7.4377,0;-.2366,7.7912,0;.8995,6.6844,0;1.3995,5.8184,0;1.5825,6.5014,0;-3.814,1.6846,0;-3.314,.8186,0;-3.997,1.0016,0;-5.4568,5.3515,0;-5.4568,4.3515,0;-5.9568,4.8515,0;-3.93,5.7516,0;-4.93,5.7516,0;-4.43,6.2516,0;-5.6956,3.3096,0;-6.1956,2.4436,0;-6.3786,3.1266,0;.824,4.7987,0;
Duplicates	ChEBI9048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9048.sdf