CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185173_s0 (99832)

Formula C₃₃H₅₀O₅

MW 526.76

InChIKey LFLJTCVAAOWHTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.21

logP 6.9277

PSA 69.67

MR 151.171

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.7472

PM7_Total_Energy_ev -6206.39027

PM7_Electronic_Energy_ev -72880.65341

PM7_Dipole_Debye 4.57197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 481.01

PM7_COSMO_Volue_cubic_ang 672.98

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 2.2863561091585693

OPENEYE_Name methyl (3~{R},4~{R},4~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{S},14~{b}~{S})-3-acetoxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-14-oxo-1,2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14~{a}-tetradecahydropicene-4-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1=O)C)OC(=O)C)(C(=O)OC)C)C)C)C)C)C

Canonical_SMILES COC(=O)[C@@]1(C)[C@@H](CC[C@]2([C@@H]1CC[C@@]1([C@H]2C(=O)C=C2[C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C)C)OC(=O)C

InChI 1/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3

InChI_3D 1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24+,25-,26+,27+,29-,30+,31+,32-,33-/m1/s1

AuxInfo 1/0/N:26,27,25,30,31,28,32,29,33,7,6,8,11,12,10,13,9,1,17,18,5,2,3,16,19,14,15,4,22,23,20,24,21,36,34,35,37,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;s2;s3;s6;s7;s14s17;s8;s2s9;s4s16s19;s11s13s14;s12s15s16;s10s15s20;s5;s17;s18;s20;s21;s22;s23;s24;;d3;d4;d5;s4s33;s5s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;8.7278,3.411,0;6.9261,6.5063,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.2573,7.4499,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;7.3578,2.155,0;.9027,.5026,0;3.7452,3.9389,0;5.2662,2.057,0;10.0445,4.5362,0;3.4996,4.0677,0;9.3775,2.6508,0;5.9434,6.3213,0;9.0613,4.3537,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;2.2028,.7804,0;4.833,2.3197,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;6.7855,7.6155,0;7.7291,7.2843,0;7.4229,7.9217,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;9.9532,5.0278,0;10.1358,4.0446,0;10.5361,4.6275,0;

Duplicates ChEBI185173_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185173_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185173_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185173_s0.sdf

Formula	C₃₃H₅₀O₅
MW	526.76
InChIKey	LFLJTCVAAOWHTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.21
logP	6.9277
PSA	69.67
MR	151.171
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.7472
PM7_Total_Energy_ev	-6206.39027
PM7_Electronic_Energy_ev	-72880.65341
PM7_Dipole_Debye	4.57197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	481.01
PM7_COSMO_Volue_cubic_ang	672.98
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	2.2863561091585693
OPENEYE_Name	methyl (3~{R},4~{R},4~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{S},14~{b}~{S})-3-acetoxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-14-oxo-1,2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14~{a}-tetradecahydropicene-4-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1=O)C)OC(=O)C)(C(=O)OC)C)C)C)C)C)C
Canonical_SMILES	COC(=O)[C@@]1(C)[C@@H](CC[C@]2([C@@H]1CC[C@@]1([C@H]2C(=O)C=C2[C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C)C)OC(=O)C
InChI	1/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3
InChI_3D	1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24+,25-,26+,27+,29-,30+,31+,32-,33-/m1/s1
AuxInfo	1/0/N:26,27,25,30,31,28,32,29,33,7,6,8,11,12,10,13,9,1,17,18,5,2,3,16,19,14,15,4,22,23,20,24,21,36,34,35,37,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;s2;s3;s6;s7;s14s17;s8;s2s9;s4s16s19;s11s13s14;s12s15s16;s10s15s20;s5;s17;s18;s20;s21;s22;s23;s24;;d3;d4;d5;s4s33;s5s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;8.7278,3.411,0;6.9261,6.5063,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.2573,7.4499,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;7.3578,2.155,0;.9027,.5026,0;3.7452,3.9389,0;5.2662,2.057,0;10.0445,4.5362,0;3.4996,4.0677,0;9.3775,2.6508,0;5.9434,6.3213,0;9.0613,4.3537,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;2.2028,.7804,0;4.833,2.3197,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;6.7855,7.6155,0;7.7291,7.2843,0;7.4229,7.9217,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;9.9532,5.0278,0;10.1358,4.0446,0;10.5361,4.6275,0;
Duplicates	ChEBI185173_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185173_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185173_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185173_s0.sdf