CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190050 (2532218)

Formula C₂₈H₃₀F₃N₃O₂

MW 497.56

InChIKey LBDUJQPJRPIWPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.6402

PSA 60.17

MR 130.763

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.61344

PM7_Total_Energy_ev -6389.70127

PM7_Electronic_Energy_ev -54945.93759

PM7_Dipole_Debye 3.81846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 476.45

PM7_COSMO_Volue_cubic_ang 575.73

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 3.5805083829293074

OPENEYE_Name (8~{S},9~{S},13~{S},14~{S},17~{S})-2-methoxy-13-methyl-17-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

SMILES c1cc(ccc1C(F)(F)F)n2cc(nn2)C3CCC4C3(CCC5C4CCc6c5cc(c(c6)O)OC)C

Canonical_SMILES COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2c1nnn(c1)c1ccc(cc1)C(F)(F)F)C

InChI 1/C28H30F3N3O2/c1-27-12-11-19-20(8-3-16-13-25(35)26(36-2)14-21(16)19)22(27)9-10-23(27)24-15-34(33-32-24)18-6-4-17(5-7-18)28(29,30)31/h4-7,13-15,19-20,22-23,35H,3,8-12H2,1-2H3

InChI_3D 1S/C28H30F3N3O2/c1-27-12-11-19-20(8-3-16-13-25(35)26(36-2)14-21(16)19)22(27)9-10-23(27)24-15-34(33-32-24)18-6-4-17(5-7-18)28(29,30)31/h4-7,13-15,19-20,22-23,35H,3,8-12H2,1-2H3/t19-,20+,22-,23+,27-/m0/s1

AuxInfo 1/0/N:26,27,15,1,2,3,4,16,19,18,17,20,5,6,7,8,10,11,21,23,9,24,22,14,12,13,25,28,34,35,36,29,30,31,32,33/E:(4,5)(6,7)(29,30,31)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;d7;s8;s15;;;s18;s17;s9s17;s14s18;s16s21;s19s23;s20s22s24;s25;;s10;s14;d29;s7s11s30;s12;s13s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s32;/rC:1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;-4.3744,-5.583,0;-4.5158,-3.5767,0;;-3.5423,-5.0253,0;-3.6144,-4.0223,0;.8027,3.6012,0;.8058,1.5908,0;-5.2751,-5.1475,0;-5.3459,-4.1444,0;.3065,-.9518,0;-2.6428,-5.4621,0;-1.8091,-4.9008,0;-2.8621,-2.4515,0;.6256,-2.209,0;.6953,-3.2167,0;-2.0221,-1.8869,0;-2.7868,-3.456,0;-.2823,-1.76,0;-1.8787,-3.8984,0;-1.0443,-3.337,0;-1.1141,-2.3295,0;-.2139,-2.765,0;-6.9947,-2.3855,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-6.103,-5.7084,0;-6.9214,-3.3828,0;-.1988,4.5997,0;1.8012,4.6027,0;.7996,5.6012,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-4.3394,-6.0817,0;-4.551,-3.078,0;-.4756,.1543,0;-2.2955,-5.8217,0;-2.9363,-5.8668,0;-1.3239,-4.7802,0;-1.6061,-5.3577,0;-3.3469,-2.5739,0;-3.0657,-1.9949,0;.7653,-1.7289,0;1.1227,-2.2624,0;1.1941,-3.1822,0;.7299,-3.7155,0;-2.3691,-1.5269,0;-1.7281,-1.4825,0;-2.7501,-3.9547,0;-.6307,-1.4014,0;-1.9134,-3.3996,0;-.882,-3.81,0;.0039,-2.315,0;-.4317,-3.2151,0;.2362,-2.9828,0;-6.4961,-2.3489,0;-7.4934,-2.4221,0;-7.0314,-1.8869,0;-6.0671,-6.2071,0;

Duplicates CHEMBL5190050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190050.sdf

Formula	C₂₈H₃₀F₃N₃O₂
MW	497.56
InChIKey	LBDUJQPJRPIWPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.6402
PSA	60.17
MR	130.763
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.61344
PM7_Total_Energy_ev	-6389.70127
PM7_Electronic_Energy_ev	-54945.93759
PM7_Dipole_Debye	3.81846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	476.45
PM7_COSMO_Volue_cubic_ang	575.73
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	3.5805083829293074
OPENEYE_Name	(8~{S},9~{S},13~{S},14~{S},17~{S})-2-methoxy-13-methyl-17-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILES	c1cc(ccc1C(F)(F)F)n2cc(nn2)C3CCC4C3(CCC5C4CCc6c5cc(c(c6)O)OC)C
Canonical_SMILES	COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2c1nnn(c1)c1ccc(cc1)C(F)(F)F)C
InChI	1/C28H30F3N3O2/c1-27-12-11-19-20(8-3-16-13-25(35)26(36-2)14-21(16)19)22(27)9-10-23(27)24-15-34(33-32-24)18-6-4-17(5-7-18)28(29,30)31/h4-7,13-15,19-20,22-23,35H,3,8-12H2,1-2H3
InChI_3D	1S/C28H30F3N3O2/c1-27-12-11-19-20(8-3-16-13-25(35)26(36-2)14-21(16)19)22(27)9-10-23(27)24-15-34(33-32-24)18-6-4-17(5-7-18)28(29,30)31/h4-7,13-15,19-20,22-23,35H,3,8-12H2,1-2H3/t19-,20+,22-,23+,27-/m0/s1
AuxInfo	1/0/N:26,27,15,1,2,3,4,16,19,18,17,20,5,6,7,8,10,11,21,23,9,24,22,14,12,13,25,28,34,35,36,29,30,31,32,33/E:(4,5)(6,7)(29,30,31)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;d7;s8;s15;;;s18;s17;s9s17;s14s18;s16s21;s19s23;s20s22s24;s25;;s10;s14;d29;s7s11s30;s12;s13s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s32;/rC:1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;-4.3744,-5.583,0;-4.5158,-3.5767,0;;-3.5423,-5.0253,0;-3.6144,-4.0223,0;.8027,3.6012,0;.8058,1.5908,0;-5.2751,-5.1475,0;-5.3459,-4.1444,0;.3065,-.9518,0;-2.6428,-5.4621,0;-1.8091,-4.9008,0;-2.8621,-2.4515,0;.6256,-2.209,0;.6953,-3.2167,0;-2.0221,-1.8869,0;-2.7868,-3.456,0;-.2823,-1.76,0;-1.8787,-3.8984,0;-1.0443,-3.337,0;-1.1141,-2.3295,0;-.2139,-2.765,0;-6.9947,-2.3855,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-6.103,-5.7084,0;-6.9214,-3.3828,0;-.1988,4.5997,0;1.8012,4.6027,0;.7996,5.6012,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-4.3394,-6.0817,0;-4.551,-3.078,0;-.4756,.1543,0;-2.2955,-5.8217,0;-2.9363,-5.8668,0;-1.3239,-4.7802,0;-1.6061,-5.3577,0;-3.3469,-2.5739,0;-3.0657,-1.9949,0;.7653,-1.7289,0;1.1227,-2.2624,0;1.1941,-3.1822,0;.7299,-3.7155,0;-2.3691,-1.5269,0;-1.7281,-1.4825,0;-2.7501,-3.9547,0;-.6307,-1.4014,0;-1.9134,-3.3996,0;-.882,-3.81,0;.0039,-2.315,0;-.4317,-3.2151,0;.2362,-2.9828,0;-6.4961,-2.3489,0;-7.4934,-2.4221,0;-7.0314,-1.8869,0;-6.0671,-6.2071,0;
Duplicates	CHEMBL5190050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190050.sdf