CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32042 (9995)

Formula C₃₆H₅₀O₆

MW 578.79

InChIKey SBQAKZYUNWNIRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 6.5277

PSA 100.9

MR 167.867

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.20286

PM7_Total_Energy_ev -6868.77791

PM7_Electronic_Energy_ev -78414.70756

PM7_Dipole_Debye 6.19559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 555.55

PM7_COSMO_Volue_cubic_ang 755.01

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.676449324704558

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] (2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6,10-trienoate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C=C(C)CCC=C(C)CCC=C(C)C)O)C)O)C

Canonical_SMILES C/C(=C/C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(CCC=C(C)C)/C

InChI 1/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3

InChI_3D 1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1

AuxInfo 1/0/N:27,28,29,26,30,31,32,33,7,35,8,34,14,15,1,16,3,17,6,2,18,36,10,11,9,4,5,19,20,22,13,12,21,23,25,24,37,40,39,38,41,42/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;w6;d7;w8;s6;;s4;s14;;s16;;s15;s16s19;s19;s18s21;s3s4s21;s13s17;s18s20s24;s9;s10;s10;s11;s23;s25;s7;s8;s9s33;s11s32;s13;d5;d12;d13;s22;s24;s12s36;s1;s2;s3;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0951,7.3632,0;8.4746,13.9463,0;8.0993,10.3603,0;7.0795,7.539,0;7.8301,14.7109,0;7.4548,11.125,0;5.7551,6.4227,0;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.724,6.7744,0;6.8457,14.5351,0;8.17,15.6514,0;6.4704,10.9491,0;.8686,.5076,0;5.2163,2.0206,0;8.1347,13.0059,0;7.7594,9.4199,0;7.4194,8.4794,0;7.7947,12.0654,0;4.4308,5.3064,0;-.8653,-.5013,0;6.3996,5.6581,0;3.1064,4.1901,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;5.7728,7.7455,0;8.9668,14.0342,0;8.5915,10.4483,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;7.3417,6.4521,0;8.1063,7.0966,0;8.0462,6.3921,0;6.9336,14.0429,0;6.7578,15.0273,0;6.3535,14.4472,0;7.6998,15.8213,0;8.6403,15.4814,0;8.34,16.1216,0;6.5583,10.4569,0;6.3825,11.4413,0;5.9782,10.8612,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;8.6049,12.8359,0;7.6644,13.1758,0;7.2891,9.5899,0;8.2296,9.2499,0;7.8896,8.3095,0;6.9492,8.6494,0;7.3245,12.2354,0;8.265,11.8954,0;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates ChEBI32042;ChEBI32043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32042.sdf

Formula	C₃₆H₅₀O₆
MW	578.79
InChIKey	SBQAKZYUNWNIRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	6.5277
PSA	100.9
MR	167.867
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.20286
PM7_Total_Energy_ev	-6868.77791
PM7_Electronic_Energy_ev	-78414.70756
PM7_Dipole_Debye	6.19559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	555.55
PM7_COSMO_Volue_cubic_ang	755.01
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.676449324704558
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] (2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C=C(C)CCC=C(C)CCC=C(C)C)O)C)O)C
Canonical_SMILES	C/C(=C/C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(CCC=C(C)C)/C
InChI	1/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3
InChI_3D	1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1
AuxInfo	1/0/N:27,28,29,26,30,31,32,33,7,35,8,34,14,15,1,16,3,17,6,2,18,36,10,11,9,4,5,19,20,22,13,12,21,23,25,24,37,40,39,38,41,42/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;w6;d7;w8;s6;;s4;s14;;s16;;s15;s16s19;s19;s18s21;s3s4s21;s13s17;s18s20s24;s9;s10;s10;s11;s23;s25;s7;s8;s9s33;s11s32;s13;d5;d12;d13;s22;s24;s12s36;s1;s2;s3;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0951,7.3632,0;8.4746,13.9463,0;8.0993,10.3603,0;7.0795,7.539,0;7.8301,14.7109,0;7.4548,11.125,0;5.7551,6.4227,0;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.724,6.7744,0;6.8457,14.5351,0;8.17,15.6514,0;6.4704,10.9491,0;.8686,.5076,0;5.2163,2.0206,0;8.1347,13.0059,0;7.7594,9.4199,0;7.4194,8.4794,0;7.7947,12.0654,0;4.4308,5.3064,0;-.8653,-.5013,0;6.3996,5.6581,0;3.1064,4.1901,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;5.7728,7.7455,0;8.9668,14.0342,0;8.5915,10.4483,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;7.3417,6.4521,0;8.1063,7.0966,0;8.0462,6.3921,0;6.9336,14.0429,0;6.7578,15.0273,0;6.3535,14.4472,0;7.6998,15.8213,0;8.6403,15.4814,0;8.34,16.1216,0;6.5583,10.4569,0;6.3825,11.4413,0;5.9782,10.8612,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;8.6049,12.8359,0;7.6644,13.1758,0;7.2891,9.5899,0;8.2296,9.2499,0;7.8896,8.3095,0;6.9492,8.6494,0;7.3245,12.2354,0;8.265,11.8954,0;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	ChEBI32042;ChEBI32043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32042.sdf