CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198179 (2541095)

Formula C₃₂H₅₆O₃

MW 488.79

InChIKey GWJLERZQBCCSLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.63

logP 7.2808

PSA 60.69

MR 149.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.83787

PM7_Total_Energy_ev -5574.75067

PM7_Electronic_Energy_ev -61438.01465

PM7_Dipole_Debye 1.87863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.909

PM7_COSMO_Area_square_ang 518.64

PM7_COSMO_Volue_cubic_ang 682.71

PM7_Electron_Affinity_ev -0.909

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 1.7816002297530156

OPENEYE_Name (3~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-6-ethyl-6-hydroxy-1-methyl-octyl]-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

SMILES C1=C2C(CCC(C2(C)C)O)(C3CCC4(C(C3C1O)CCC4C(C)CCCCC(CC)(CC)O)C)C

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

InChI 1/C32H56O3/c1-8-32(35,9-2)17-11-10-12-21(3)22-13-14-23-28-24(15-18-30(22,23)6)31(7)19-16-27(34)29(4,5)26(31)20-25(28)33/h20-25,27-28,33-35H,8-19H2,1-7H3

InChI_3D 1S/C32H56O3/c1-8-32(35,9-2)17-11-10-12-21(3)22-13-14-23-28-24(15-18-30(22,23)6)31(7)19-16-27(34)29(4,5)26(31)20-25(28)33/h20-25,27-28,33-35H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27+,28+,30-,31-/m1/s1

AuxInfo 1/0/N:22,23,24,19,20,21,18,25,26,27,28,29,5,3,4,6,30,8,7,1,31,13,11,10,9,2,14,12,16,17,15,32,33,34,35/E:(1,2)(4,5)(8,9)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s6;s4;s1;s4;s3;s9s10s11;s5;s6;s2s7s10;s2s14;s8s11s13;s15;s16;s16;s17;;;;s22;s23;;s27;s27;s28;s13s24s29;s25s26s30;s9;s14;s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;/rC:2.6037,-.4989,0;1.7371,0,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;2.3976,9.478,0;-.4206,9.7183,0;4.8555,5.0105,0;1.633,8.8335,0;.2239,8.9537,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;1.5129,7.4244,0;4.0908,4.366,0;.8684,8.1891,0;3.8155,-.9379,0;-1.7237,.3022,0;.1038,7.5446,0;2.6036,-.9989,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;1.1261,-1.5855,0;1.8931,-.9438,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.0754,9.8603,0;2.7199,9.0957,0;2.78,9.8003,0;-.8029,9.396,0;-.0383,10.0405,0;-.7428,10.1006,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.9553,8.4512,0;1.3108,9.2158,0;.6062,9.2759,0;-.1584,8.6314,0;3.1842,6.2175,0;2.4196,5.573,0;1.7751,6.3376,0;2.5397,6.9821,0;3.8287,5.4528,0;3.0641,4.8083,0;1.1306,7.1022,0;1.8952,7.7467,0;3.7085,4.0437,0;4.3078,-1.0253,0;-2.0447,-.0811,0;.1917,7.0524,0;

Duplicates CHEMBL5198179

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198179.sdf

Formula	C₃₂H₅₆O₃
MW	488.79
InChIKey	GWJLERZQBCCSLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.63
logP	7.2808
PSA	60.69
MR	149.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.83787
PM7_Total_Energy_ev	-5574.75067
PM7_Electronic_Energy_ev	-61438.01465
PM7_Dipole_Debye	1.87863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.909
PM7_COSMO_Area_square_ang	518.64
PM7_COSMO_Volue_cubic_ang	682.71
PM7_Electron_Affinity_ev	-0.909
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	1.7816002297530156
OPENEYE_Name	(3~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-6-ethyl-6-hydroxy-1-methyl-octyl]-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILES	C1=C2C(CCC(C2(C)C)O)(C3CCC4(C(C3C1O)CCC4C(C)CCCCC(CC)(CC)O)C)C
Canonical_SMILES	CCC(CCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2(C)C)O)C)(CC)O
InChI	1/C32H56O3/c1-8-32(35,9-2)17-11-10-12-21(3)22-13-14-23-28-24(15-18-30(22,23)6)31(7)19-16-27(34)29(4,5)26(31)20-25(28)33/h20-25,27-28,33-35H,8-19H2,1-7H3
InChI_3D	1S/C32H56O3/c1-8-32(35,9-2)17-11-10-12-21(3)22-13-14-23-28-24(15-18-30(22,23)6)31(7)19-16-27(34)29(4,5)26(31)20-25(28)33/h20-25,27-28,33-35H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27+,28+,30-,31-/m1/s1
AuxInfo	1/0/N:22,23,24,19,20,21,18,25,26,27,28,29,5,3,4,6,30,8,7,1,31,13,11,10,9,2,14,12,16,17,15,32,33,34,35/E:(1,2)(4,5)(8,9)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s6;s4;s1;s4;s3;s9s10s11;s5;s6;s2s7s10;s2s14;s8s11s13;s15;s16;s16;s17;;;;s22;s23;;s27;s27;s28;s13s24s29;s25s26s30;s9;s14;s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;/rC:2.6037,-.4989,0;1.7371,0,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;2.3976,9.478,0;-.4206,9.7183,0;4.8555,5.0105,0;1.633,8.8335,0;.2239,8.9537,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;1.5129,7.4244,0;4.0908,4.366,0;.8684,8.1891,0;3.8155,-.9379,0;-1.7237,.3022,0;.1038,7.5446,0;2.6036,-.9989,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;1.1261,-1.5855,0;1.8931,-.9438,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.0754,9.8603,0;2.7199,9.0957,0;2.78,9.8003,0;-.8029,9.396,0;-.0383,10.0405,0;-.7428,10.1006,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.9553,8.4512,0;1.3108,9.2158,0;.6062,9.2759,0;-.1584,8.6314,0;3.1842,6.2175,0;2.4196,5.573,0;1.7751,6.3376,0;2.5397,6.9821,0;3.8287,5.4528,0;3.0641,4.8083,0;1.1306,7.1022,0;1.8952,7.7467,0;3.7085,4.0437,0;4.3078,-1.0253,0;-2.0447,-.0811,0;.1917,7.0524,0;
Duplicates	CHEMBL5198179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198179.sdf