CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182453_s0 (97557)

Formula C₂₈H₄₀O₁₀

MW 536.62

InChIKey HJESSLHNQMBHEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 2.3254

PSA 137.96

MR 132.525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.90357

PM7_Total_Energy_ev -6932.0006

PM7_Electronic_Energy_ev -74334.53207

PM7_Dipole_Debye 7.70725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 474.7

PM7_COSMO_Volue_cubic_ang 638.83

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 2.5094584052137243

OPENEYE_Name methyl (1~{R},2~{R},4~{S},7~{S},8~{R},11~{R},12~{R},13~{S},15~{R},17~{R},19~{S})-13,15-diacetoxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecane-7-carboxylate

SMILES C1(=O)C2C3(O2)C(CCC4C3(C(CC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)O)C)(C(O1)C(=O)OC)C

Canonical_SMILES COC(=O)[C@H]1OC(=O)[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@]3(C)[C@@H](O)C[C@H]3[C@@]1(C)[C@@H](OC(=O)C)C[C@H](C3(C)C)OC(=O)C)O2

InChI 1/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3

InChI_3D 1S/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3/t15-,16-,17+,18-,19+,20-,21-,25-,26+,27-,28-/m1/s1

AuxInfo 1/0/N:22,21,26,27,23,24,25,28,5,6,7,8,4,3,11,12,13,15,14,10,9,2,1,20,16,17,18,19,32,31,35,30,29,36,38,37,33,34/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s5;s7;s7;s8;s8;s6s10;s11s12s14;s11s13;s9s16s18;s12s15;s3;s4;s16;s17;s18;s20;s20;;d1;d2;d3;d4;s1s10;s9s19;s13;s2s28;s3s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:;2.266,.2232,0;2.2803,5.979,0;-2.6133,7.389,0;1,3.4641,0;1.5,2.5981,0;-2,3.4641,0;-.5,6.0622,0;-.5,.866,0;1.5,.866,0;0,3.4641,0;-1.5,4.3301,0;-1.5,2.5981,0;0,5.1962,0;-1.5,6.0622,0;1,1.7321,0;-.5,4.3301,0;-.5,2.5981,0;0,1.7321,0;-2,5.1962,0;3.0463,6.6218,0;-1.8473,8.0318,0;.5,.866,0;-1,5.1962,0;.5,2.5981,0;-3.3406,4.0713,0;-3.3406,6.321,0;3.9718,-.0775,0;-.5,-.866,0;2.0924,-.7616,0;2.4539,4.9942,0;-3.553,7.731,0;1,0,0;-1,1.7321,0;-3.1445,1.9995,0;3.2057,.5653,0;1.3406,6.321,0;-2.4397,6.4042,0;.9132,3.9565,0;1.4698,3.6351,0;1.883,2.9195,0;1.883,2.2767,0;-2.383,3.1427,0;-2.383,3.7855,0;-.5868,6.5546,0;-.0302,6.2332,0;-.933,.616,0;1.883,1.1874,0;-.5,3.4641,0;-1.25,3.8971,0;-1.4132,2.1057,0;.383,4.8748,0;-1.4132,6.5546,0;3.3677,6.2388,0;2.7249,7.0048,0;3.4293,6.9432,0;-2.1687,8.4148,0;-1.5259,7.6488,0;-1.4643,8.3532,0;.933,.616,0;.067,1.116,0;.25,.433,0;-.567,5.4462,0;-1.25,5.6292,0;-1.433,4.9462,0;.5,3.0981,0;.5,2.0981,0;1,2.5981,0;-3.0192,3.6883,0;-3.662,4.4543,0;-3.7236,3.7499,0;-3.662,5.938,0;-3.0192,6.7041,0;-3.7236,6.6424,0;4.2932,.3055,0;3.6504,-.4606,0;4.3548,-.3989,0;-3.2313,1.5071,0;

Duplicates ChEBI182453_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182453_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182453_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182453_s0.sdf

Formula	C₂₈H₄₀O₁₀
MW	536.62
InChIKey	HJESSLHNQMBHEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	2.3254
PSA	137.96
MR	132.525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.90357
PM7_Total_Energy_ev	-6932.0006
PM7_Electronic_Energy_ev	-74334.53207
PM7_Dipole_Debye	7.70725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	474.7
PM7_COSMO_Volue_cubic_ang	638.83
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	2.5094584052137243
OPENEYE_Name	methyl (1~{R},2~{R},4~{S},7~{S},8~{R},11~{R},12~{R},13~{S},15~{R},17~{R},19~{S})-13,15-diacetoxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecane-7-carboxylate
SMILES	C1(=O)C2C3(O2)C(CCC4C3(C(CC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)O)C)(C(O1)C(=O)OC)C
Canonical_SMILES	COC(=O)[C@H]1OC(=O)[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@]3(C)[C@@H](O)C[C@H]3[C@@]1(C)[C@@H](OC(=O)C)C[C@H](C3(C)C)OC(=O)C)O2
InChI	1/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3
InChI_3D	1S/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3/t15-,16-,17+,18-,19+,20-,21-,25-,26+,27-,28-/m1/s1
AuxInfo	1/0/N:22,21,26,27,23,24,25,28,5,6,7,8,4,3,11,12,13,15,14,10,9,2,1,20,16,17,18,19,32,31,35,30,29,36,38,37,33,34/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s5;s7;s7;s8;s8;s6s10;s11s12s14;s11s13;s9s16s18;s12s15;s3;s4;s16;s17;s18;s20;s20;;d1;d2;d3;d4;s1s10;s9s19;s13;s2s28;s3s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:;2.266,.2232,0;2.2803,5.979,0;-2.6133,7.389,0;1,3.4641,0;1.5,2.5981,0;-2,3.4641,0;-.5,6.0622,0;-.5,.866,0;1.5,.866,0;0,3.4641,0;-1.5,4.3301,0;-1.5,2.5981,0;0,5.1962,0;-1.5,6.0622,0;1,1.7321,0;-.5,4.3301,0;-.5,2.5981,0;0,1.7321,0;-2,5.1962,0;3.0463,6.6218,0;-1.8473,8.0318,0;.5,.866,0;-1,5.1962,0;.5,2.5981,0;-3.3406,4.0713,0;-3.3406,6.321,0;3.9718,-.0775,0;-.5,-.866,0;2.0924,-.7616,0;2.4539,4.9942,0;-3.553,7.731,0;1,0,0;-1,1.7321,0;-3.1445,1.9995,0;3.2057,.5653,0;1.3406,6.321,0;-2.4397,6.4042,0;.9132,3.9565,0;1.4698,3.6351,0;1.883,2.9195,0;1.883,2.2767,0;-2.383,3.1427,0;-2.383,3.7855,0;-.5868,6.5546,0;-.0302,6.2332,0;-.933,.616,0;1.883,1.1874,0;-.5,3.4641,0;-1.25,3.8971,0;-1.4132,2.1057,0;.383,4.8748,0;-1.4132,6.5546,0;3.3677,6.2388,0;2.7249,7.0048,0;3.4293,6.9432,0;-2.1687,8.4148,0;-1.5259,7.6488,0;-1.4643,8.3532,0;.933,.616,0;.067,1.116,0;.25,.433,0;-.567,5.4462,0;-1.25,5.6292,0;-1.433,4.9462,0;.5,3.0981,0;.5,2.0981,0;1,2.5981,0;-3.0192,3.6883,0;-3.662,4.4543,0;-3.7236,3.7499,0;-3.662,5.938,0;-3.0192,6.7041,0;-3.7236,6.6424,0;4.2932,.3055,0;3.6504,-.4606,0;4.3548,-.3989,0;-3.2313,1.5071,0;
Duplicates	ChEBI182453_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182453_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182453_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182453_s0.sdf