CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183527 (98341)

Formula C₃₁H₄₄O₆

MW 512.68

InChIKey MKDSBDQLSLPNOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 5.0164

PSA 89.9

MR 140.345

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.68031

PM7_Total_Energy_ev -6174.43239

PM7_Electronic_Energy_ev -70028.48324

PM7_Dipole_Debye 8.73869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 446.59

PM7_COSMO_Volue_cubic_ang 631.93

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.379

PM7_Global_Hardness_ev 4.6895

PM7_Global_Softness_ev 0.21324234993069624

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.172375

PM7_Electrophilicity_ev 2.5929941624906707

OPENEYE_Name methyl (1~{R},2~{R},5~{R},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-5-carboxylate

SMILES C1=C2C3CC4(C(=O)OC(C4)C3(CCC2(C5(CCC6C(C5C1=O)(CCC(C6(C)C)O)C)C)C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@@]1(C[C@H]3OC1=O)C)C

InChI 1/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3

InChI_3D 1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1

AuxInfo 1/0/N:29,30,25,26,27,28,31,6,7,10,9,11,8,1,12,13,2,14,3,16,18,17,15,4,5,24,20,21,22,23,19,32,36,33,34,37,35/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s6;s7;s8;;;s2s12;s3;s6;s13;s7;s2s5s8;s4s12s13;s11s14s17;s10s15s16;s9s15s19;s16s18;s20;s21;s22;s23;s24;s24;;d3;d4;d5;s4s17;s18;s5s31;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;/rC:;1,0,0;10.5129,5.4452,0;2.809,3.5491,0;4.7249,6.1522,0;7.8723,6.4589,0;8.8859,9.0994,0;4.2181,4.8319,0;6.9587,6.0521,0;9.2926,8.1859,0;4.6248,3.9184,0;2,1.7321,0;3.309,2.0103,0;1.5,.866,0;10.1061,6.3588,0;8.7858,6.8656,0;4.118,2.5981,0;8.4792,10.013,0;5.1317,5.2386,0;2.5,2.5981,0;5.0316,3.0048,0;9.6994,7.2723,0;6.0452,5.6454,0;8.0724,10.9265,0;.9013,3.3099,0;5.9451,3.4115,0;11.2981,7.9841,0;6.4519,4.7318,0;7.6657,11.8401,0;9.6711,11.6383,0;3.3237,7.1703,0;11.5074,5.3407,0;2.2212,4.3582,0;5.3127,6.9612,0;3.809,3.5491,0;7.5656,9.6062,0;3.7304,6.2567,0;-.25,.433,0;8.0757,6.0021,0;7.6689,6.9156,0;8.4291,8.896,0;9.3427,9.3028,0;4.0147,5.2887,0;3.7613,4.6285,0;6.7554,6.5089,0;7.1621,5.5953,0;9.7494,8.3892,0;8.8359,7.9825,0;5.0816,4.1217,0;4.1681,3.715,0;2.433,1.4821,0;1.567,1.9821,0;3.6436,1.6387,0;2.9745,1.6387,0;1.933,.616,0;9.6493,6.1554,0;8.5825,7.3224,0;4.368,2.1651,0;8.9359,10.2163,0;.6979,2.8531,0;1.1047,3.7666,0;.4445,3.5132,0;5.7418,3.8683,0;6.1485,2.9548,0;6.4019,3.6149,0;11.0947,8.4409,0;11.5015,7.5273,0;11.7549,8.1875,0;6.9087,4.9352,0;5.9952,4.5285,0;6.6553,4.2751,0;7.2089,11.6367,0;8.1225,12.0434,0;7.4623,12.2968,0;9.4678,12.0951,0;9.8745,11.1815,0;10.1279,11.8417,0;3.7804,7.3736,0;2.8669,6.9669,0;3.1203,7.627,0;7.1611,9.9001,0;

Duplicates ChEBI183527

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183527.sdf

Formula	C₃₁H₄₄O₆
MW	512.68
InChIKey	MKDSBDQLSLPNOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	5.0164
PSA	89.9
MR	140.345
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.68031
PM7_Total_Energy_ev	-6174.43239
PM7_Electronic_Energy_ev	-70028.48324
PM7_Dipole_Debye	8.73869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	446.59
PM7_COSMO_Volue_cubic_ang	631.93
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.379
PM7_Global_Hardness_ev	4.6895
PM7_Global_Softness_ev	0.21324234993069624
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.172375
PM7_Electrophilicity_ev	2.5929941624906707
OPENEYE_Name	methyl (1~{R},2~{R},5~{R},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-5-carboxylate
SMILES	C1=C2C3CC4(C(=O)OC(C4)C3(CCC2(C5(CCC6C(C5C1=O)(CCC(C6(C)C)O)C)C)C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@@]1(C[C@H]3OC1=O)C)C
InChI	1/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3
InChI_3D	1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1
AuxInfo	1/0/N:29,30,25,26,27,28,31,6,7,10,9,11,8,1,12,13,2,14,3,16,18,17,15,4,5,24,20,21,22,23,19,32,36,33,34,37,35/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s6;s7;s8;;;s2s12;s3;s6;s13;s7;s2s5s8;s4s12s13;s11s14s17;s10s15s16;s9s15s19;s16s18;s20;s21;s22;s23;s24;s24;;d3;d4;d5;s4s17;s18;s5s31;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;/rC:;1,0,0;10.5129,5.4452,0;2.809,3.5491,0;4.7249,6.1522,0;7.8723,6.4589,0;8.8859,9.0994,0;4.2181,4.8319,0;6.9587,6.0521,0;9.2926,8.1859,0;4.6248,3.9184,0;2,1.7321,0;3.309,2.0103,0;1.5,.866,0;10.1061,6.3588,0;8.7858,6.8656,0;4.118,2.5981,0;8.4792,10.013,0;5.1317,5.2386,0;2.5,2.5981,0;5.0316,3.0048,0;9.6994,7.2723,0;6.0452,5.6454,0;8.0724,10.9265,0;.9013,3.3099,0;5.9451,3.4115,0;11.2981,7.9841,0;6.4519,4.7318,0;7.6657,11.8401,0;9.6711,11.6383,0;3.3237,7.1703,0;11.5074,5.3407,0;2.2212,4.3582,0;5.3127,6.9612,0;3.809,3.5491,0;7.5656,9.6062,0;3.7304,6.2567,0;-.25,.433,0;8.0757,6.0021,0;7.6689,6.9156,0;8.4291,8.896,0;9.3427,9.3028,0;4.0147,5.2887,0;3.7613,4.6285,0;6.7554,6.5089,0;7.1621,5.5953,0;9.7494,8.3892,0;8.8359,7.9825,0;5.0816,4.1217,0;4.1681,3.715,0;2.433,1.4821,0;1.567,1.9821,0;3.6436,1.6387,0;2.9745,1.6387,0;1.933,.616,0;9.6493,6.1554,0;8.5825,7.3224,0;4.368,2.1651,0;8.9359,10.2163,0;.6979,2.8531,0;1.1047,3.7666,0;.4445,3.5132,0;5.7418,3.8683,0;6.1485,2.9548,0;6.4019,3.6149,0;11.0947,8.4409,0;11.5015,7.5273,0;11.7549,8.1875,0;6.9087,4.9352,0;5.9952,4.5285,0;6.6553,4.2751,0;7.2089,11.6367,0;8.1225,12.0434,0;7.4623,12.2968,0;9.4678,12.0951,0;9.8745,11.1815,0;10.1279,11.8417,0;3.7804,7.3736,0;2.8669,6.9669,0;3.1203,7.627,0;7.1611,9.9001,0;
Duplicates	ChEBI183527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183527.sdf