CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193374_p7 (2535863)

Formula C₂₄H₂₇F₃N₇O₂

MW 502.52

InChIKey VTYLNQMEAHCYTE-KZVRNGAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 3.3476

PSA 89.61

MR 134.346

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.79339

PM7_Total_Energy_ev -6594.39165

PM7_Electronic_Energy_ev -57372.91816

PM7_Dipole_Debye 24.97598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 474.22

PM7_COSMO_Volue_cubic_ang 570.56

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 7.013

PM7_Global_Hardness_ev 3.5065

PM7_Global_Softness_ev 0.2851846570654499

PM7_Chemical_Potential_ev -7.3555

PM7_Electronigativity_ev 7.3555

PM7_Back_Donation_Energy_ev -0.876625

PM7_Electrophilicity_ev 7.714726971338942

OPENEYE_Name ~{N}-[2-[(1~{R},3~{S},4~{R})-3-methyl-4-(oxetan-3-yl)piperazin-4-ium-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)N3CC[NH+](C(C3)C)C4COC4)c5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)c1cccc(n1)C(=O)Nc1cc(ncc1C(F)(F)F)N1CC[N@H+]([C@H](C1)C)C1COC1

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)/p+1/fC24H27F3N7O2/h31,34H/q+1

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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4686,2.9925,0;-2.6478,1.5919,0;3.4775,4.9976,0;-1.8439,2.9957,0;-1.735,2.0001,0;2.6055,4.4976,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;4.3406,3.4925,0;1.735,2.0001,0;6.0712,3.4847,0;6.9387,2.977,0;5.195,1.9875,0;9.6486,2.4388,0;8.8329,1.2837,0;8.6632,2.2691,0;6.0624,1.4798,0;4.9271,.1481,0;-3.2333,4.1145,0;1.0913,5.3749,0;4.3495,4.4976,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;5.2036,2.9874,0;6.9385,1.9721,0;1.7379,3.0001,0;2.5995,1.4976,0;9.8183,1.4534,0;1.5926,6.2402,0;.59,4.5096,0;.226,5.8762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,2.4925,0;-2.7495,1.1024,0;3.4775,5.4976,0;-1.4734,3.3314,0;5.7514,3.869,0;6.3945,3.8661,0;7.1115,3.4462,0;7.4309,2.8892,0;5.0207,1.5188,0;4.7032,2.0781,0;9.5637,2.9316,0;10.1413,2.5237,0;8.9177,.791,0;8.3401,1.1988,0;8.5783,2.7619,0;6.3801,1.0937,0;4.5466,.4725,0;5.3076,-.1763,0;4.6027,-.2324,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;7.1059,1.5009,0;

Duplicates CHEMBL5193374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p7.sdf

Formula	C₂₄H₂₇F₃N₇O₂
MW	502.52
InChIKey	VTYLNQMEAHCYTE-KZVRNGAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	3.3476
PSA	89.61
MR	134.346
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.79339
PM7_Total_Energy_ev	-6594.39165
PM7_Electronic_Energy_ev	-57372.91816
PM7_Dipole_Debye	24.97598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	474.22
PM7_COSMO_Volue_cubic_ang	570.56
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	7.013
PM7_Global_Hardness_ev	3.5065
PM7_Global_Softness_ev	0.2851846570654499
PM7_Chemical_Potential_ev	-7.3555
PM7_Electronigativity_ev	7.3555
PM7_Back_Donation_Energy_ev	-0.876625
PM7_Electrophilicity_ev	7.714726971338942
OPENEYE_Name	~{N}-[2-[(1~{R},3~{S},4~{R})-3-methyl-4-(oxetan-3-yl)piperazin-4-ium-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)N3CC[NH+](C(C3)C)C4COC4)c5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)c1cccc(n1)C(=O)Nc1cc(ncc1C(F)(F)F)N1CC[N@H+]([C@H](C1)C)C1COC1
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)/p+1/fC24H27F3N7O2/h31,34H/q+1
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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4686,2.9925,0;-2.6478,1.5919,0;3.4775,4.9976,0;-1.8439,2.9957,0;-1.735,2.0001,0;2.6055,4.4976,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;4.3406,3.4925,0;1.735,2.0001,0;6.0712,3.4847,0;6.9387,2.977,0;5.195,1.9875,0;9.6486,2.4388,0;8.8329,1.2837,0;8.6632,2.2691,0;6.0624,1.4798,0;4.9271,.1481,0;-3.2333,4.1145,0;1.0913,5.3749,0;4.3495,4.4976,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;5.2036,2.9874,0;6.9385,1.9721,0;1.7379,3.0001,0;2.5995,1.4976,0;9.8183,1.4534,0;1.5926,6.2402,0;.59,4.5096,0;.226,5.8762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,2.4925,0;-2.7495,1.1024,0;3.4775,5.4976,0;-1.4734,3.3314,0;5.7514,3.869,0;6.3945,3.8661,0;7.1115,3.4462,0;7.4309,2.8892,0;5.0207,1.5188,0;4.7032,2.0781,0;9.5637,2.9316,0;10.1413,2.5237,0;8.9177,.791,0;8.3401,1.1988,0;8.5783,2.7619,0;6.3801,1.0937,0;4.5466,.4725,0;5.3076,-.1763,0;4.6027,-.2324,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;7.1059,1.5009,0;
Duplicates	CHEMBL5193374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193374_p7.sdf