CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106472_s0 (6826)

Formula C₂₅H₃₆F₃NO₂

MW 439.56

InChIKey VEYYQTYTWHFDDG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 6.3726

PSA 46.17

MR 116.27

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.55045

PM7_Total_Energy_ev -5733.12705

PM7_Electronic_Energy_ev -51999.77632

PM7_Dipole_Debye 6.07089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 414.56

PM7_COSMO_Volue_cubic_ang 538.99

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 3.01347153369481

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{R},17~{S})-~{N}-~{tert}-butyl-10,13-dimethyl-3-oxo-4-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

SMILES C1(=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(=O)NC(C)(C)C)C)C(F)(F)F

Canonical_SMILES O=C1CC[C@]2(C(=C1C(F)(F)F)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)C)C

InChI 1/C25H36F3NO2/c1-22(2,3)29-21(31)18-9-8-15-14-6-7-17-20(25(26,27)28)19(30)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,29,31)/f/h29H

InChI_3D 1S/C25H36F3NO2/c1-22(2,3)29-21(31)18-9-8-15-14-6-7-17-20(25(26,27)28)19(30)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,29,31)/t14-,15-,16+,18-,23-,24+/m1/s1

AuxInfo 1/1/N:21,22,23,19,20,7,5,10,9,11,6,12,8,14,16,15,2,13,3,1,4,25,17,18,24,29,30,31,26,27,28/E:(1,2,3)(26,27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s11;s4s9;s7;s11s14;s10s14;s2s8s15;s12s13s16;s17;s18;;;;s1;s21s22s23;s4s25;d3;d4;s24;s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.0217,5.4266,0;4.5509,6.7155,0;.8673,-2.2477,0;3.7863,6.071,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;1.8673,-2.248,0;-.1327,-2.2474,0;.867,-3.2477,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;3.3439,5.0442,0;2.6994,5.8089,0;2.6394,5.1043,0;4.8731,6.3332,0;4.2287,7.0978,0;4.9332,7.0378,0;4.923,5.3943,0;

Duplicates CHEMBL106472_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106472_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106472_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106472_s0.sdf

Formula	C₂₅H₃₆F₃NO₂
MW	439.56
InChIKey	VEYYQTYTWHFDDG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	6.3726
PSA	46.17
MR	116.27
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.55045
PM7_Total_Energy_ev	-5733.12705
PM7_Electronic_Energy_ev	-51999.77632
PM7_Dipole_Debye	6.07089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	414.56
PM7_COSMO_Volue_cubic_ang	538.99
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	3.01347153369481
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{R},17~{S})-~{N}-~{tert}-butyl-10,13-dimethyl-3-oxo-4-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILES	C1(=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(=O)NC(C)(C)C)C)C(F)(F)F
Canonical_SMILES	O=C1CC[C@]2(C(=C1C(F)(F)F)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)C)C
InChI	1/C25H36F3NO2/c1-22(2,3)29-21(31)18-9-8-15-14-6-7-17-20(25(26,27)28)19(30)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,29,31)/f/h29H
InChI_3D	1S/C25H36F3NO2/c1-22(2,3)29-21(31)18-9-8-15-14-6-7-17-20(25(26,27)28)19(30)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,29,31)/t14-,15-,16+,18-,23-,24+/m1/s1
AuxInfo	1/1/N:21,22,23,19,20,7,5,10,9,11,6,12,8,14,16,15,2,13,3,1,4,25,17,18,24,29,30,31,26,27,28/E:(1,2,3)(26,27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s11;s4s9;s7;s11s14;s10s14;s2s8s15;s12s13s16;s17;s18;;;;s1;s21s22s23;s4s25;d3;d4;s24;s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.0217,5.4266,0;4.5509,6.7155,0;.8673,-2.2477,0;3.7863,6.071,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;1.8673,-2.248,0;-.1327,-2.2474,0;.867,-3.2477,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;3.3439,5.0442,0;2.6994,5.8089,0;2.6394,5.1043,0;4.8731,6.3332,0;4.2287,7.0978,0;4.9332,7.0378,0;4.923,5.3943,0;
Duplicates	CHEMBL106472_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106472_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106472_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106472_s0.sdf