CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192882_p0 (2535329)

Formula C₂₃H₂₅F₇N₄O₂

MW 522.48

InChIKey WQVAMFCZEYPZSW-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 5.3154

PSA 57.7

MR 119.58

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.41159

PM7_Total_Energy_ev -7758.24293

PM7_Electronic_Energy_ev -63118.859

PM7_Dipole_Debye 5.72537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 467.21

PM7_COSMO_Volue_cubic_ang 575.93

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.0989845344588636

OPENEYE_Name 1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)-3-[[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]urea

SMILES c1cc(c(cc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)C(F)(F)F)OCC(F)(F)F

Canonical_SMILES CN1CCC(CC1)N(C(=O)NCc1ccc(c(c1)C(F)(F)F)OCC(F)(F)F)Cc1ccc(cn1)F

InChI 1/C23H25F7N4O2/c1-33-8-6-18(7-9-33)34(13-17-4-3-16(24)12-31-17)21(35)32-11-15-2-5-20(36-14-22(25,26)27)19(10-15)23(28,29)30/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,32,35)/f/h32H

InChI_3D 1S/C23H25F7N4O2/c1-33-8-6-18(7-9-33)34(13-17-4-3-16(24)12-31-17)21(35)32-11-15-2-5-20(36-14-22(25,26)27)19(10-15)23(28,29)30/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,32,35)

AuxInfo 1/1/N:18,1,3,4,2,13,14,15,16,5,19,6,20,21,7,10,11,17,8,9,12,23,22,30,34,35,36,31,32,33,24,26,25,27,28,29/E:(6,7)(8,9)(25,26,27)(28,29,30)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4;;;;s13;s14;s13s14;;s7;s11;;s8;s21;s6d11;s15s16s18;s12s19;s12s17s20;d12;s9s21;s10;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-6.0593,.4899,0;-6.9283,-.0153,0;;-.8675,.4975,0;-5.1873,-1.0101,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.0564,-1.5153,0;-6.9313,-1.0204,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.2648,5.187,0;-3.5916,4.0691,0;-2.9124,5.9557,0;-4.2393,4.8379,0;-2.6077,4.2476,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;-8.6633,-1.0255,0;-6.0505,-2.5152,0;-9.5308,-.5281,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7958,-1.523,0;1.7328,-.0038,0;-7.0505,-2.5211,0;-5.0505,-2.5093,0;-6.0446,-3.5152,0;-9.0334,.3394,0;-10.0282,-1.3956,0;-10.3983,-.0306,0;-6.06,.9899,0;-7.3613,.2347,0;0,-.5,0;-1.3001,.2469,0;-4.7532,-1.2582,0;1.3012,1.7514,0;-1.8317,4.937,0;-1.9438,5.5703,0;-4.0239,3.8178,0;-3.4188,3.5999,0;-2.4794,6.2057,0;-3.0825,6.4259,0;-4.6738,5.0853,0;-4.5592,4.4536,0;-2.1152,4.1613,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.912,-1.4593,0;-8.4146,-.5918,0;-3.0303,.7463,0;

Duplicates CHEMBL5192882_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p0.sdf

Formula	C₂₃H₂₅F₇N₄O₂
MW	522.48
InChIKey	WQVAMFCZEYPZSW-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	5.3154
PSA	57.7
MR	119.58
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.41159
PM7_Total_Energy_ev	-7758.24293
PM7_Electronic_Energy_ev	-63118.859
PM7_Dipole_Debye	5.72537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	467.21
PM7_COSMO_Volue_cubic_ang	575.93
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.0989845344588636
OPENEYE_Name	1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)-3-[[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]urea
SMILES	c1cc(c(cc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)C(F)(F)F)OCC(F)(F)F
Canonical_SMILES	CN1CCC(CC1)N(C(=O)NCc1ccc(c(c1)C(F)(F)F)OCC(F)(F)F)Cc1ccc(cn1)F
InChI	1/C23H25F7N4O2/c1-33-8-6-18(7-9-33)34(13-17-4-3-16(24)12-31-17)21(35)32-11-15-2-5-20(36-14-22(25,26)27)19(10-15)23(28,29)30/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,32,35)/f/h32H
InChI_3D	1S/C23H25F7N4O2/c1-33-8-6-18(7-9-33)34(13-17-4-3-16(24)12-31-17)21(35)32-11-15-2-5-20(36-14-22(25,26)27)19(10-15)23(28,29)30/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,32,35)
AuxInfo	1/1/N:18,1,3,4,2,13,14,15,16,5,19,6,20,21,7,10,11,17,8,9,12,23,22,30,34,35,36,31,32,33,24,26,25,27,28,29/E:(6,7)(8,9)(25,26,27)(28,29,30)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4;;;;s13;s14;s13s14;;s7;s11;;s8;s21;s6d11;s15s16s18;s12s19;s12s17s20;d12;s9s21;s10;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-6.0593,.4899,0;-6.9283,-.0153,0;;-.8675,.4975,0;-5.1873,-1.0101,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.0564,-1.5153,0;-6.9313,-1.0204,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.2648,5.187,0;-3.5916,4.0691,0;-2.9124,5.9557,0;-4.2393,4.8379,0;-2.6077,4.2476,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;-8.6633,-1.0255,0;-6.0505,-2.5152,0;-9.5308,-.5281,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7958,-1.523,0;1.7328,-.0038,0;-7.0505,-2.5211,0;-5.0505,-2.5093,0;-6.0446,-3.5152,0;-9.0334,.3394,0;-10.0282,-1.3956,0;-10.3983,-.0306,0;-6.06,.9899,0;-7.3613,.2347,0;0,-.5,0;-1.3001,.2469,0;-4.7532,-1.2582,0;1.3012,1.7514,0;-1.8317,4.937,0;-1.9438,5.5703,0;-4.0239,3.8178,0;-3.4188,3.5999,0;-2.4794,6.2057,0;-3.0825,6.4259,0;-4.6738,5.0853,0;-4.5592,4.4536,0;-2.1152,4.1613,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.912,-1.4593,0;-8.4146,-.5918,0;-3.0303,.7463,0;
Duplicates	CHEMBL5192882_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p0.sdf