CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197054_t0 (2539904)

Formula C₁₉H₁₇F₆N₃O

MW 417.36

InChIKey VPBCDARWSCYQDQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.7616

PSA 49.94

MR 94.4664

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.78236

PM7_Total_Energy_ev -6210.99878

PM7_Electronic_Energy_ev -45543.45201

PM7_Dipole_Debye 5.93395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 359.46

PM7_COSMO_Volue_cubic_ang 429.94

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.319418686868687

OPENEYE_Name (1~{R},2~{S},10~{R},11~{R},12~{S})-5-(trifluoromethoxy)-10-[3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-triene

SMILES c1cc(cc2c1NC(C3C2C4CCC3C4)c5c[nH]nc5C(F)(F)F)OC(F)(F)F

Canonical_SMILES FC(Oc1ccc2c(c1)[C@H]1[C@@H]3CC[C@H]([C@H]1[C@@H](N2)c1c[nH]nc1C(F)(F)F)C3)(F)F

InChI 1/C19H17F6N3O/c20-18(21,22)17-12(7-26-28-17)16-15-9-2-1-8(5-9)14(15)11-6-10(29-19(23,24)25)3-4-13(11)27-16/h3-4,6-9,14-16,27H,1-2,5H2,(H,26,28)/f/h26H

InChI_3D 1S/C19H17F6N3O/c20-18(21,22)17-12(7-26-28-17)16-15-9-2-1-8(5-9)14(15)11-6-10(29-19(23,24)25)3-4-13(11)27-16/h3-4,6-9,14-16,27H,1-2,5H2,(H,26,28)/t8-,9+,14-,15-,16+/m1/s1

AuxInfo 1/1/N:10,11,2,1,12,3,4,15,16,8,5,6,7,13,17,14,9,18,19,24,25,26,27,28,29,21,22,20,23/E:(20,21,22)(23,24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1d5;s2d3;s6;;s10;;s5;s6;s10s12s13;s11s12;s13s14s16;s9;;d9;s4s20;s7s14;s8s19;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s22;/rC:.0007,1.0247,0;;-1.7692,-.0005,0;-3.8941,4.3025,0;-1.7706,1.0166,0;-2.8952,4.3736,0;-.8856,1.5291,0;-.8849,-.5126,0;-2.6571,5.3448,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-1.7302,5.7202,0;-.0187,-2.7625,0;-3.5043,5.8768,0;-4.2728,5.2297,0;-.9017,2.5345,0;-.8848,-2.2626,0;-1.3548,4.7934,0;-2.1056,6.6471,0;-.8033,6.0957,0;.4812,-1.8965,0;-.5187,-3.6286,0;.8473,-3.2625,0;.433,1.2759,0;.4331,-.2498,0;-2.2022,-.2505,0;-4.158,3.8778,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-1.4456,3.4192,0;-3.5174,.5081,0;-3.3667,2.547,0;-2.2031,2.2793,0;-4.7582,5.3494,0;-.4705,2.7876,0;

Duplicates CHEMBL5197054_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197054_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197054_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197054_t0.sdf

Formula	C₁₉H₁₇F₆N₃O
MW	417.36
InChIKey	VPBCDARWSCYQDQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.7616
PSA	49.94
MR	94.4664
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.78236
PM7_Total_Energy_ev	-6210.99878
PM7_Electronic_Energy_ev	-45543.45201
PM7_Dipole_Debye	5.93395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	359.46
PM7_COSMO_Volue_cubic_ang	429.94
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.319418686868687
OPENEYE_Name	(1~{R},2~{S},10~{R},11~{R},12~{S})-5-(trifluoromethoxy)-10-[3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-triene
SMILES	c1cc(cc2c1NC(C3C2C4CCC3C4)c5c[nH]nc5C(F)(F)F)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccc2c(c1)[C@H]1[C@@H]3CC[C@H]([C@H]1[C@@H](N2)c1c[nH]nc1C(F)(F)F)C3)(F)F
InChI	1/C19H17F6N3O/c20-18(21,22)17-12(7-26-28-17)16-15-9-2-1-8(5-9)14(15)11-6-10(29-19(23,24)25)3-4-13(11)27-16/h3-4,6-9,14-16,27H,1-2,5H2,(H,26,28)/f/h26H
InChI_3D	1S/C19H17F6N3O/c20-18(21,22)17-12(7-26-28-17)16-15-9-2-1-8(5-9)14(15)11-6-10(29-19(23,24)25)3-4-13(11)27-16/h3-4,6-9,14-16,27H,1-2,5H2,(H,26,28)/t8-,9+,14-,15-,16+/m1/s1
AuxInfo	1/1/N:10,11,2,1,12,3,4,15,16,8,5,6,7,13,17,14,9,18,19,24,25,26,27,28,29,21,22,20,23/E:(20,21,22)(23,24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1d5;s2d3;s6;;s10;;s5;s6;s10s12s13;s11s12;s13s14s16;s9;;d9;s4s20;s7s14;s8s19;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s22;/rC:.0007,1.0247,0;;-1.7692,-.0005,0;-3.8941,4.3025,0;-1.7706,1.0166,0;-2.8952,4.3736,0;-.8856,1.5291,0;-.8849,-.5126,0;-2.6571,5.3448,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-1.7302,5.7202,0;-.0187,-2.7625,0;-3.5043,5.8768,0;-4.2728,5.2297,0;-.9017,2.5345,0;-.8848,-2.2626,0;-1.3548,4.7934,0;-2.1056,6.6471,0;-.8033,6.0957,0;.4812,-1.8965,0;-.5187,-3.6286,0;.8473,-3.2625,0;.433,1.2759,0;.4331,-.2498,0;-2.2022,-.2505,0;-4.158,3.8778,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-1.4456,3.4192,0;-3.5174,.5081,0;-3.3667,2.547,0;-2.2031,2.2793,0;-4.7582,5.3494,0;-.4705,2.7876,0;
Duplicates	CHEMBL5197054_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197054_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197054_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197054_t0.sdf