CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193374_p0 (2535862)

Formula C₂₄H₂₆F₃N₇O₂

MW 501.51

InChIKey VTYLNQMEAHCYTE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 3.1334

PSA 88.41

MR 133.383

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.28658

PM7_Total_Energy_ev -6587.49543

PM7_Electronic_Energy_ev -56797.34605

PM7_Dipole_Debye 2.58045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 473.22

PM7_COSMO_Volue_cubic_ang 567.13

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 3.1956179546034176

OPENEYE_Name ~{N}-[2-[(1~{R},3~{S},4~{R})-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CCN(C(C3)C)C4COC4)c5cnn(c5)C

Canonical_SMILES C[C@H]1CN(CCN1C1COC1)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F

InChI 1/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/f/h31H

InChI_3D 1S/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/t15-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,15,16,4,5,6,17,7,18,19,21,8,20,9,11,12,10,13,14,24,34,35,36,25,26,27,31,28,29,30,32,33/E:(13,14)(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;s15;;;;s18s19;s17;s21;;s9;s6d13;d5;d11s12;s7s23s26;s13s15s17;s16s20s21;s10s14;d14;s18s19;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4671,2.9951,0;-2.6478,1.5919,0;5.2022,1.99,0;-1.8439,2.9957,0;-1.735,2.0001,0;4.3302,1.49,0;3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3391,3.4951,0;1.735,2.0001,0;3.4717,4.9927,0;3.4717,5.9978,0;5.2065,4.9927,0;4.3391,9.2552,0;3.3392,8.2553,0;4.3391,8.2553,0;5.2065,5.9978,0;6.9293,5.6906,0;-3.2333,4.1145,0;4.3224,-.26,0;5.2111,2.9951,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;4.3391,4.4951,0;4.3391,6.5053,0;2.5995,1.4976,0;1.7379,3.0001,0;3.3392,9.2552,0;5.3224,-.2644,0;3.3225,-.2556,0;4.318,-1.26,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0345,3.2457,0;-2.7495,1.1024,0;5.6337,1.7374,0;-1.4734,3.3314,0;3.3016,4.5225,0;2.9792,5.0791,0;2.9795,5.91,0;3.2989,6.467,0;5.699,5.0791,0;5.3766,4.5225,0;4.8391,9.2552,0;4.3391,9.7552,0;2.8392,8.2553,0;3.3392,7.7553,0;4.8391,8.2553,0;5.3793,6.467,0;7.0171,6.1828,0;6.8415,5.1984,0;7.4216,5.6028,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;2.5981,.9976,0;

Duplicates CHEMBL5193374_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p0.sdf

Formula	C₂₄H₂₆F₃N₇O₂
MW	501.51
InChIKey	VTYLNQMEAHCYTE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	3.1334
PSA	88.41
MR	133.383
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.28658
PM7_Total_Energy_ev	-6587.49543
PM7_Electronic_Energy_ev	-56797.34605
PM7_Dipole_Debye	2.58045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	473.22
PM7_COSMO_Volue_cubic_ang	567.13
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	3.1956179546034176
OPENEYE_Name	~{N}-[2-[(1~{R},3~{S},4~{R})-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CCN(C(C3)C)C4COC4)c5cnn(c5)C
Canonical_SMILES	C[C@H]1CN(CCN1C1COC1)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F
InChI	1/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/f/h31H
InChI_3D	1S/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/t15-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,15,16,4,5,6,17,7,18,19,21,8,20,9,11,12,10,13,14,24,34,35,36,25,26,27,31,28,29,30,32,33/E:(13,14)(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;s15;;;;s18s19;s17;s21;;s9;s6d13;d5;d11s12;s7s23s26;s13s15s17;s16s20s21;s10s14;d14;s18s19;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4671,2.9951,0;-2.6478,1.5919,0;5.2022,1.99,0;-1.8439,2.9957,0;-1.735,2.0001,0;4.3302,1.49,0;3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3391,3.4951,0;1.735,2.0001,0;3.4717,4.9927,0;3.4717,5.9978,0;5.2065,4.9927,0;4.3391,9.2552,0;3.3392,8.2553,0;4.3391,8.2553,0;5.2065,5.9978,0;6.9293,5.6906,0;-3.2333,4.1145,0;4.3224,-.26,0;5.2111,2.9951,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;4.3391,4.4951,0;4.3391,6.5053,0;2.5995,1.4976,0;1.7379,3.0001,0;3.3392,9.2552,0;5.3224,-.2644,0;3.3225,-.2556,0;4.318,-1.26,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0345,3.2457,0;-2.7495,1.1024,0;5.6337,1.7374,0;-1.4734,3.3314,0;3.3016,4.5225,0;2.9792,5.0791,0;2.9795,5.91,0;3.2989,6.467,0;5.699,5.0791,0;5.3766,4.5225,0;4.8391,9.2552,0;4.3391,9.7552,0;2.8392,8.2553,0;3.3392,7.7553,0;4.8391,8.2553,0;5.3793,6.467,0;7.0171,6.1828,0;6.8415,5.1984,0;7.4216,5.6028,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;2.5981,.9976,0;
Duplicates	CHEMBL5193374_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p0.sdf