CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197411 (2540277)

Formula C₂₆H₄₁F₃O₂

MW 442.61

InChIKey RTBRKGVJBGKMFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 6.6559

PSA 40.46

MR 120.497

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.29793

PM7_Total_Energy_ev -5737.45932

PM7_Electronic_Energy_ev -51128.27396

PM7_Dipole_Debye 4.57638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev 1.207

PM7_COSMO_Area_square_ang 444.74

PM7_COSMO_Volue_cubic_ang 565.23

PM7_Electron_Affinity_ev -1.207

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 10.495

PM7_Global_Hardness_ev 5.2475

PM7_Global_Softness_ev 0.19056693663649357

PM7_Chemical_Potential_ev -4.0405

PM7_Electronigativity_ev 4.0405

PM7_Back_Donation_Energy_ev -1.311875

PM7_Electrophilicity_ev 1.5555636255359695

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3,13-dimethyl-17-[(1~{R},4~{S})-5,5,5-trifluoro-4-hydroxy-1,4-dimethyl-pentyl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2C3CCC4(C(C3C1)CCC4C(C)CCC(C)(C(F)(F)F)O)C)(C)O

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

InChI 1/C26H41F3O2/c1-16(9-14-25(4,31)26(27,28)29)21-7-8-22-20-6-5-17-15-23(2,30)12-10-18(17)19(20)11-13-24(21,22)3/h5,16,18-22,30-31H,6-15H2,1-4H3

InChI_3D 1S/C26H41F3O2/c1-16(9-14-25(4,31)26(27,28)29)21-7-8-22-20-6-5-17-15-23(2,30)12-10-18(17)19(20)11-13-24(21,22)3/h5,16,18-22,30-31H,6-15H2,1-4H3/t16-,18+,19-,20-,21-,22+,23+,24-,25+/m1/s1

AuxInfo 1/0/N:20,19,18,21,1,3,8,6,22,5,7,10,9,23,4,24,2,11,13,12,15,14,17,16,25,26,29,30,31,27,28/E:(27,28,29)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s6;s7;s5;s2s5;s3;s7s11s12;s6s12;s8;s9s14s15;s4s10;s16;s17;;;;s22;s15s20s22;s21s23;s25;s17;s25;s26;s26;s26;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;0,1.0056,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;;5.2163,2.0206,0;-.5953,-1.6456,0;4.8555,5.0105,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;-1.7237,.3022,0;1.3928,6.0153,0;.7483,6.78,0;2.2775,8.0689,0;.8684,8.1891,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.7654,-2.1158,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;-2.0447,-.0811,0;1.4807,5.5231,0;

Duplicates CHEMBL5197411

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197411.sdf

Formula	C₂₆H₄₁F₃O₂
MW	442.61
InChIKey	RTBRKGVJBGKMFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	6.6559
PSA	40.46
MR	120.497
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.29793
PM7_Total_Energy_ev	-5737.45932
PM7_Electronic_Energy_ev	-51128.27396
PM7_Dipole_Debye	4.57638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	1.207
PM7_COSMO_Area_square_ang	444.74
PM7_COSMO_Volue_cubic_ang	565.23
PM7_Electron_Affinity_ev	-1.207
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	10.495
PM7_Global_Hardness_ev	5.2475
PM7_Global_Softness_ev	0.19056693663649357
PM7_Chemical_Potential_ev	-4.0405
PM7_Electronigativity_ev	4.0405
PM7_Back_Donation_Energy_ev	-1.311875
PM7_Electrophilicity_ev	1.5555636255359695
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3,13-dimethyl-17-[(1~{R},4~{S})-5,5,5-trifluoro-4-hydroxy-1,4-dimethyl-pentyl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2C3CCC4(C(C3C1)CCC4C(C)CCC(C)(C(F)(F)F)O)C)(C)O
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CC[C@](C2)(C)O)CC[C@@](C(F)(F)F)(O)C
InChI	1/C26H41F3O2/c1-16(9-14-25(4,31)26(27,28)29)21-7-8-22-20-6-5-17-15-23(2,30)12-10-18(17)19(20)11-13-24(21,22)3/h5,16,18-22,30-31H,6-15H2,1-4H3
InChI_3D	1S/C26H41F3O2/c1-16(9-14-25(4,31)26(27,28)29)21-7-8-22-20-6-5-17-15-23(2,30)12-10-18(17)19(20)11-13-24(21,22)3/h5,16,18-22,30-31H,6-15H2,1-4H3/t16-,18+,19-,20-,21-,22+,23+,24-,25+/m1/s1
AuxInfo	1/0/N:20,19,18,21,1,3,8,6,22,5,7,10,9,23,4,24,2,11,13,12,15,14,17,16,25,26,29,30,31,27,28/E:(27,28,29)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s6;s7;s5;s2s5;s3;s7s11s12;s6s12;s8;s9s14s15;s4s10;s16;s17;;;;s22;s15s20s22;s21s23;s25;s17;s25;s26;s26;s26;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;0,1.0056,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;;5.2163,2.0206,0;-.5953,-1.6456,0;4.8555,5.0105,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;-1.7237,.3022,0;1.3928,6.0153,0;.7483,6.78,0;2.2775,8.0689,0;.8684,8.1891,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.7654,-2.1158,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;-2.0447,-.0811,0;1.4807,5.5231,0;
Duplicates	CHEMBL5197411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197411.sdf