CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187332 (101761)

Formula C₃₅H₅₄O₉

MW 618.81

InChIKey UMYUPHFXQKVRIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 5.5567

PSA 125.43

MR 167.211

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.81522

PM7_Total_Energy_ev -7688.6817

PM7_Electronic_Energy_ev -91414.71339

PM7_Dipole_Debye 3.72741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 576.32

PM7_COSMO_Volue_cubic_ang 798.77

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 10.392

PM7_Global_Hardness_ev 5.196

PM7_Global_Softness_ev 0.1924557351809084

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.299

PM7_Electrophilicity_ev 1.9834103156274057

OPENEYE_Name [(2~{R},3~{S},7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},15~{R},17~{R})-2,7,15-triacetoxy-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-13-yl]methyl acetate

SMILES C1=C2CC(C(CC2(C3CCC4(C(C3C1OC(=O)C)C(CC4C(C)CCCC(C)C)OC(=O)C)COC(=O)C)C)OC(=O)C)O

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

InChI 1/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3

InChI_3D 1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1

AuxInfo 1/0/N:28,29,27,25,22,23,24,26,31,33,32,8,9,7,1,10,11,30,35,34,6,3,4,5,2,13,16,17,12,18,19,14,15,20,21,39,36,37,38,40,44,41,42,43/E:(1,2)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;;s8;;;s1;s8;s12s13;s14;s10;s7;s10s15;s11s17;s2s11s13;s9s15s16;s3;s4;s5;s6;s20;;;;s21;;s31;s31;s16s27s32;s28s29s33;d3;d4;d5;d6;s17;s3s12;s4s18;s5s19;s6s30;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;/rC:2.6037,-.4989,0;1.7371,0,0;5.1017,-.5921,0;7.5904,.6381,0;-1.6288,1.5948,0;6.9483,2.025,0;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,1.5135,0;3.4748,.0023,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0915,1.5061,0;0,1.0056,0;1.7358,1.0056,0;4.349,2.5184,0;4.7585,-1.5314,0;7.0893,-.2272,0;-2.6132,1.4192,0;7.8156,1.5272,0;.8686,.5076,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.2163,2.0206,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;6.0867,-.4197,0;8.5904,.6368,0;-1.2886,2.5352,0;6.9458,3.025,0;-.5953,-1.6456,0;4.4598,.1747,0;7.0915,1.5048,0;-.9845,.83,0;6.0836,1.5228,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.6452,-.4678,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;-.1728,1.4748,0;5.2281,-1.7029,0;4.5869,-2.001,0;4.2889,-1.3598,0;6.6566,.0233,0;7.5219,-.4778,0;6.8387,-.6599,0;-2.701,1.9115,0;-3.1055,1.3314,0;-2.5254,.927,0;8.0645,1.9608,0;7.5667,1.0935,0;8.2493,1.2783,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.7735,8.211,0;5.418,7.4464,0;5.478,8.1509,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.4652,2.4542,0;4.9674,1.5869,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;4.5933,6.0973,0;5.3579,6.7418,0;3.7085,4.0437,0;3.9488,6.8619,0;-1.0876,-1.7334,0;

Duplicates ChEBI187332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187332.sdf

Formula	C₃₅H₅₄O₉
MW	618.81
InChIKey	UMYUPHFXQKVRIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	5.5567
PSA	125.43
MR	167.211
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.81522
PM7_Total_Energy_ev	-7688.6817
PM7_Electronic_Energy_ev	-91414.71339
PM7_Dipole_Debye	3.72741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	576.32
PM7_COSMO_Volue_cubic_ang	798.77
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	10.392
PM7_Global_Hardness_ev	5.196
PM7_Global_Softness_ev	0.1924557351809084
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.299
PM7_Electrophilicity_ev	1.9834103156274057
OPENEYE_Name	[(2~{R},3~{S},7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},15~{R},17~{R})-2,7,15-triacetoxy-17-[(1~{R})-1,5-dimethylhexyl]-3-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES	C1=C2CC(C(CC2(C3CCC4(C(C3C1OC(=O)C)C(CC4C(C)CCCC(C)C)OC(=O)C)COC(=O)C)C)OC(=O)C)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(COC(=O)C)CC[C@H]1[C@H]2[C@@H](OC(=O)C)C=C2[C@]1(C)C[C@@H](OC(=O)C)[C@H](C2)O)OC(=O)C)C)C
InChI	1/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3
InChI_3D	1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1
AuxInfo	1/0/N:28,29,27,25,22,23,24,26,31,33,32,8,9,7,1,10,11,30,35,34,6,3,4,5,2,13,16,17,12,18,19,14,15,20,21,39,36,37,38,40,44,41,42,43/E:(1,2)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;;s8;;;s1;s8;s12s13;s14;s10;s7;s10s15;s11s17;s2s11s13;s9s15s16;s3;s4;s5;s6;s20;;;;s21;;s31;s31;s16s27s32;s28s29s33;d3;d4;d5;d6;s17;s3s12;s4s18;s5s19;s6s30;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;/rC:2.6037,-.4989,0;1.7371,0,0;5.1017,-.5921,0;7.5904,.6381,0;-1.6288,1.5948,0;6.9483,2.025,0;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,1.5135,0;3.4748,.0023,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0915,1.5061,0;0,1.0056,0;1.7358,1.0056,0;4.349,2.5184,0;4.7585,-1.5314,0;7.0893,-.2272,0;-2.6132,1.4192,0;7.8156,1.5272,0;.8686,.5076,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.2163,2.0206,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;6.0867,-.4197,0;8.5904,.6368,0;-1.2886,2.5352,0;6.9458,3.025,0;-.5953,-1.6456,0;4.4598,.1747,0;7.0915,1.5048,0;-.9845,.83,0;6.0836,1.5228,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.6452,-.4678,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;-.1728,1.4748,0;5.2281,-1.7029,0;4.5869,-2.001,0;4.2889,-1.3598,0;6.6566,.0233,0;7.5219,-.4778,0;6.8387,-.6599,0;-2.701,1.9115,0;-3.1055,1.3314,0;-2.5254,.927,0;8.0645,1.9608,0;7.5667,1.0935,0;8.2493,1.2783,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.7735,8.211,0;5.418,7.4464,0;5.478,8.1509,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.4652,2.4542,0;4.9674,1.5869,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;4.5933,6.0973,0;5.3579,6.7418,0;3.7085,4.0437,0;3.9488,6.8619,0;-1.0876,-1.7334,0;
Duplicates	ChEBI187332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187332.sdf