CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192882_p7 (2535330)

Formula C₂₃H₂₆F₇N₄O₂

MW 523.48

InChIKey WQVAMFCZEYPZSW-NWORZLAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 5.5296

PSA 58.9

MR 120.542

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.91519

PM7_Total_Energy_ev -7765.37286

PM7_Electronic_Energy_ev -63545.92603

PM7_Dipole_Debye 33.53954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.393

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 471.98

PM7_COSMO_Volue_cubic_ang 580.88

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 11.393

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -7.6795

PM7_Electronigativity_ev 7.6795

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 7.940584388043624

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

SMILES c1cc(c(cc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)C(F)(F)F)OCC(F)(F)F

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC23H26F7N4O2/h32-33H/q+1

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)/p+1

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:62nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-6.0578,.4874,0;-6.9268,-.0178,0;;-.8675,.4975,0;-6.9297,1.9873,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.7987,1.4822,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6633,-1.0255,0;-8.6648,1.9822,0;-8.6604,-2.0255,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-9.1648,1.1162,0;-8.1648,2.8482,0;-9.5308,2.4822,0;-7.6604,-2.0226,0;-9.6604,-2.0285,0;-8.6574,-3.0255,0;-5.6237,.2393,0;-6.9239,-.5178,0;0,-.5,0;-1.3001,.2469,0;-6.9305,2.4873,0;1.3012,1.7514,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-4.336,2.9925,0;-.8292,5.8805,0;

Duplicates CHEMBL5192882_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p7.sdf

Formula	C₂₃H₂₆F₇N₄O₂
MW	523.48
InChIKey	WQVAMFCZEYPZSW-NWORZLAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	5.5296
PSA	58.9
MR	120.542
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.91519
PM7_Total_Energy_ev	-7765.37286
PM7_Electronic_Energy_ev	-63545.92603
PM7_Dipole_Debye	33.53954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.393
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	471.98
PM7_COSMO_Volue_cubic_ang	580.88
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	11.393
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-7.6795
PM7_Electronigativity_ev	7.6795
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	7.940584388043624
OPENEYE_Name	1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]urea
SMILES	c1cc(c(cc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)C(F)(F)F)OCC(F)(F)F
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC23H26F7N4O2/h32-33H/q+1
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)/p+1
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:62nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-6.0578,.4874,0;-6.9268,-.0178,0;;-.8675,.4975,0;-6.9297,1.9873,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.7987,1.4822,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6633,-1.0255,0;-8.6648,1.9822,0;-8.6604,-2.0255,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-9.1648,1.1162,0;-8.1648,2.8482,0;-9.5308,2.4822,0;-7.6604,-2.0226,0;-9.6604,-2.0285,0;-8.6574,-3.0255,0;-5.6237,.2393,0;-6.9239,-.5178,0;0,-.5,0;-1.3001,.2469,0;-6.9305,2.4873,0;1.3012,1.7514,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-4.336,2.9925,0;-.8292,5.8805,0;
Duplicates	CHEMBL5192882_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192882_p7.sdf