CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181313_s0 (96914)

Formula C₃₂H₄₄O₁₀

MW 588.69

InChIKey MPCIDUFOTGXABA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.48

logP 2.921

PSA 137.82

MR 150.249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.7133

PM7_Total_Energy_ev -7477.93463

PM7_Electronic_Energy_ev -86985.15055

PM7_Dipole_Debye 5.27885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 514.31

PM7_COSMO_Volue_cubic_ang 711.6

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 3.0507037037037037

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},7~{S},9~{S},12~{S},15~{S},17~{R},18~{R},19~{S},20~{R})-19-acetoxy-2-hydroxy-7-(1-hydroxy-1-methyl-ethyl)-4,12,17,18,20-pentamethyl-23-oxo-8,13,16-trioxahexacyclo[12.9.0.0^{3,12}.0^{4,9}.0^{15,18}.0^{15,21}]tricosa-1(14),21-dien-5-yl] acetate

SMILES C1=C2C(C(C3(C2(C4=C(C1=O)C(C5C6(C(CCC5(O4)C)OC(CC6OC(=O)C)C(C)(C)O)C)O)OC3C)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H](O[C@@H]2[C@]1(C)[C@H]1[C@H](O)C3=C(O[C@]1(CC2)C)[C@@]12C(=CC3=O)[C@H]([C@@H]([C@]2([C@H](O1)C)C)OC(=O)C)C)C(O)(C)C

InChI 1/C32H44O10/c1-14-18-12-19(35)23-24(36)25-29(7,42-27(23)32(18)31(9,15(2)41-32)26(14)39-17(4)34)11-10-20-30(25,8)22(38-16(3)33)13-21(40-20)28(5,6)37/h12,14-15,20-22,24-26,36-37H,10-11,13H2,1-9H3

InChI_3D 1S/C32H44O10/c1-14-18-12-19(35)23-24(36)25-29(7,42-27(23)32(18)31(9,15(2)41-32)26(14)39-17(4)34)11-10-20-30(25,8)22(38-16(3)33)13-21(40-20)28(5,6)37/h12,14-15,20-22,24-26,36-37H,10-11,13H2,1-9H3/t14-,15-,20+,21+,22+,24-,25+,26+,29+,30+,31-,32-/m1/s1

AuxInfo 1/0/N:25,26,23,24,30,31,29,27,28,8,9,1,10,12,18,6,7,3,5,14,17,15,2,11,13,16,4,32,22,20,21,19,34,35,33,39,40,41,42,37,38,36/E:(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s8;;s2;s3;s11;s8;s10;s12;s10;;s3s4;s13s14s15;s16s18s19;s9s13;s6;s7;s12;s18;s20;s21;s22;;;s17s30s31;d5;d6;d7;s4s22;s14s17;s18s19;s11;s32;s6s15;s7s16;s1;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s39;s40;/rC:;1.5,.866,0;-.5,.866,0;1,1.7321,0;1,0,0;4.0378,-1.5002,0;-3.9636,2.4478,0;4,3.4641,0;3,3.4641,0;5.5,.866,0;2.5,.866,0;-1.4781,1.0739,0;3,1.7321,0;4.5,2.5981,0;4.5,.866,0;-1.5827,2.0685,0;6,1.732,0;.074,3.1443,0;0,1.7321,0;4,1.7321,0;-.6691,2.4752,0;2.5,2.5981,0;4.2115,-2.485,0;-3.6545,3.3988,0;-1.5827,.0794,0;.8172,3.8135,0;3.5,2.5981,0;-1.6222,3.9429,0;2,1.7321,0;7.9834,2.0909,0;8.1066,3.4997,0;7.3406,2.8569,0;1.5,-.866,0;3.0981,-1.1582,0;-4.9417,2.2398,0;1.5,2.5981,0;5.5,2.5981,0;.7431,2.4012,0;3.4397,.524,0;6.6978,3.623,0;4.8039,-.8574,0;-3.2944,1.7046,0;-.25,-.433,0;3.9132,3.9565,0;4.4698,3.6351,0;2.5302,3.6351,0;3.0868,3.9565,0;5.9698,.695,0;5.4132,.3736,0;2.4132,.3736,0;-1.9781,1.0739,0;3.25,1.299,0;4.75,2.1651,0;4.0302,.695,0;-1.7372,2.544,0;6.383,1.4107,0;-.2606,3.5159,0;3.7191,-2.5718,0;4.7039,-2.3982,0;4.2983,-2.9774,0;-3.179,3.2443,0;-4.1301,3.5533,0;-3.5,3.8743,0;-1.0854,.0272,0;-2.0799,.1317,0;-1.6349,-.4178,0;.4826,4.185,0;1.1517,3.4419,0;1.1887,4.148,0;3.067,2.3481,0;3.933,2.8481,0;3.25,3.0311,0;-1.2029,4.2152,0;-2.0416,3.6705,0;-1.8946,4.3622,0;2.433,1.4821,0;1.567,1.9821,0;1.75,1.299,0;8.3664,2.4123,0;7.6003,1.7695,0;8.3048,1.7079,0;7.7852,3.8827,0;8.428,3.1167,0;8.4896,3.8211,0;3.5265,.0316,0;6.8688,4.0928,0;

Duplicates ChEBI181313_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181313_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181313_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181313_s0.sdf

Formula	C₃₂H₄₄O₁₀
MW	588.69
InChIKey	MPCIDUFOTGXABA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.48
logP	2.921
PSA	137.82
MR	150.249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.7133
PM7_Total_Energy_ev	-7477.93463
PM7_Electronic_Energy_ev	-86985.15055
PM7_Dipole_Debye	5.27885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	514.31
PM7_COSMO_Volue_cubic_ang	711.6
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	3.0507037037037037
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},7~{S},9~{S},12~{S},15~{S},17~{R},18~{R},19~{S},20~{R})-19-acetoxy-2-hydroxy-7-(1-hydroxy-1-methyl-ethyl)-4,12,17,18,20-pentamethyl-23-oxo-8,13,16-trioxahexacyclo[12.9.0.0^{3,12}.0^{4,9}.0^{15,18}.0^{15,21}]tricosa-1(14),21-dien-5-yl] acetate
SMILES	C1=C2C(C(C3(C2(C4=C(C1=O)C(C5C6(C(CCC5(O4)C)OC(CC6OC(=O)C)C(C)(C)O)C)O)OC3C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H](O[C@@H]2[C@]1(C)[C@H]1[C@H](O)C3=C(O[C@]1(CC2)C)[C@@]12C(=CC3=O)[C@H]([C@@H]([C@]2([C@H](O1)C)C)OC(=O)C)C)C(O)(C)C
InChI	1/C32H44O10/c1-14-18-12-19(35)23-24(36)25-29(7,42-27(23)32(18)31(9,15(2)41-32)26(14)39-17(4)34)11-10-20-30(25,8)22(38-16(3)33)13-21(40-20)28(5,6)37/h12,14-15,20-22,24-26,36-37H,10-11,13H2,1-9H3
InChI_3D	1S/C32H44O10/c1-14-18-12-19(35)23-24(36)25-29(7,42-27(23)32(18)31(9,15(2)41-32)26(14)39-17(4)34)11-10-20-30(25,8)22(38-16(3)33)13-21(40-20)28(5,6)37/h12,14-15,20-22,24-26,36-37H,10-11,13H2,1-9H3/t14-,15-,20+,21+,22+,24-,25+,26+,29+,30+,31-,32-/m1/s1
AuxInfo	1/0/N:25,26,23,24,30,31,29,27,28,8,9,1,10,12,18,6,7,3,5,14,17,15,2,11,13,16,4,32,22,20,21,19,34,35,33,39,40,41,42,37,38,36/E:(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s8;;s2;s3;s11;s8;s10;s12;s10;;s3s4;s13s14s15;s16s18s19;s9s13;s6;s7;s12;s18;s20;s21;s22;;;s17s30s31;d5;d6;d7;s4s22;s14s17;s18s19;s11;s32;s6s15;s7s16;s1;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s39;s40;/rC:;1.5,.866,0;-.5,.866,0;1,1.7321,0;1,0,0;4.0378,-1.5002,0;-3.9636,2.4478,0;4,3.4641,0;3,3.4641,0;5.5,.866,0;2.5,.866,0;-1.4781,1.0739,0;3,1.7321,0;4.5,2.5981,0;4.5,.866,0;-1.5827,2.0685,0;6,1.732,0;.074,3.1443,0;0,1.7321,0;4,1.7321,0;-.6691,2.4752,0;2.5,2.5981,0;4.2115,-2.485,0;-3.6545,3.3988,0;-1.5827,.0794,0;.8172,3.8135,0;3.5,2.5981,0;-1.6222,3.9429,0;2,1.7321,0;7.9834,2.0909,0;8.1066,3.4997,0;7.3406,2.8569,0;1.5,-.866,0;3.0981,-1.1582,0;-4.9417,2.2398,0;1.5,2.5981,0;5.5,2.5981,0;.7431,2.4012,0;3.4397,.524,0;6.6978,3.623,0;4.8039,-.8574,0;-3.2944,1.7046,0;-.25,-.433,0;3.9132,3.9565,0;4.4698,3.6351,0;2.5302,3.6351,0;3.0868,3.9565,0;5.9698,.695,0;5.4132,.3736,0;2.4132,.3736,0;-1.9781,1.0739,0;3.25,1.299,0;4.75,2.1651,0;4.0302,.695,0;-1.7372,2.544,0;6.383,1.4107,0;-.2606,3.5159,0;3.7191,-2.5718,0;4.7039,-2.3982,0;4.2983,-2.9774,0;-3.179,3.2443,0;-4.1301,3.5533,0;-3.5,3.8743,0;-1.0854,.0272,0;-2.0799,.1317,0;-1.6349,-.4178,0;.4826,4.185,0;1.1517,3.4419,0;1.1887,4.148,0;3.067,2.3481,0;3.933,2.8481,0;3.25,3.0311,0;-1.2029,4.2152,0;-2.0416,3.6705,0;-1.8946,4.3622,0;2.433,1.4821,0;1.567,1.9821,0;1.75,1.299,0;8.3664,2.4123,0;7.6003,1.7695,0;8.3048,1.7079,0;7.7852,3.8827,0;8.428,3.1167,0;8.4896,3.8211,0;3.5265,.0316,0;6.8688,4.0928,0;
Duplicates	ChEBI181313_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181313_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181313_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181313_s0.sdf