CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188950_p7 (2530965)

Formula C₂₂H₂₆ClF₄N₄O₂

MW 489.93

InChIKey DBDQTSXMBHDFHP-HGYMXZSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

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 0

XLogP3 0

XLogP 3.66

logP 5.1642

PSA 58.9

MR 120.55

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.974

PM7_Total_Energy_ev -6511.76107

PM7_Electronic_Energy_ev -53006.61619

PM7_Dipole_Debye 32.75787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.999

PM7_LUMO_Energy_ev -3.955

PM7_COSMO_Area_square_ang 461.94

PM7_COSMO_Volue_cubic_ang 555.67

PM7_Electron_Affinity_ev 3.955

PM7_Ionization_Energy_ev 10.999

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -7.477

PM7_Electronigativity_ev 7.477

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 7.936616837024418

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

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

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N(C(=O)NCc1ccc(c(c1)Cl)OCC(F)(F)F)Cc1ccc(cn1)F

InChI 1/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)/p+1/fC22H26ClF4N4O2/h29-30H/q+1

InChI_3D 1S/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)/p+1

AuxInfo 1/1/N:18,1,3,4,2,13,14,15,16,5,19,6,20,21,7,9,11,17,10,8,12,22,33,29,30,31,32,23,25,24,26,27,28/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;;;s13;s14;s13s14;;s7;s11;;s21;s6d11;s15s16s18;s12s19;s12s17s20;d12;s8s21;s9;s22;s22;s22;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s24;/rC:-6.0621,.4873,0;-6.9245,-.019,0;;-.8675,.4975,0;-6.9364,1.9861,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.7972,.4798,0;.8675,.4975,0;-7.8076,1.4849,0;-.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;-8.6522,-1.0266,0;-8.6449,-2.0265,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6596,-.0266,0;1.7328,-.0038,0;-7.6449,-2.0192,0;-9.6448,-2.0339,0;-8.6375,-3.0265,0;-8.6758,1.981,0;-5.628,.2392,0;-6.9216,-.519,0;0,-.5,0;-1.3001,.2469,0;-6.9371,2.4861,0;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;-9.1522,-1.0302,0;-8.1522,-1.0229,0;-4.336,2.9925,0;-.8292,5.8805,0;

Duplicates CHEMBL5188950_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p7.sdf

Formula	C₂₂H₂₆ClF₄N₄O₂
MW	489.93
InChIKey	DBDQTSXMBHDFHP-HGYMXZSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
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	0
XLogP3	0
XLogP	3.66
logP	5.1642
PSA	58.9
MR	120.55
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.974
PM7_Total_Energy_ev	-6511.76107
PM7_Electronic_Energy_ev	-53006.61619
PM7_Dipole_Debye	32.75787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.999
PM7_LUMO_Energy_ev	-3.955
PM7_COSMO_Area_square_ang	461.94
PM7_COSMO_Volue_cubic_ang	555.67
PM7_Electron_Affinity_ev	3.955
PM7_Ionization_Energy_ev	10.999
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-7.477
PM7_Electronigativity_ev	7.477
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	7.936616837024418
OPENEYE_Name	3-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc(c(cc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)Cl)OCC(F)(F)F
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N(C(=O)NCc1ccc(c(c1)Cl)OCC(F)(F)F)Cc1ccc(cn1)F
InChI	1/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)/p+1/fC22H26ClF4N4O2/h29-30H/q+1
InChI_3D	1S/C22H25ClF4N4O2/c1-30-8-6-18(7-9-30)31(13-17-4-3-16(24)12-28-17)21(32)29-11-15-2-5-20(19(23)10-15)33-14-22(25,26)27/h2-5,10,12,18H,6-9,11,13-14H2,1H3,(H,29,32)/p+1
AuxInfo	1/1/N:18,1,3,4,2,13,14,15,16,5,19,6,20,21,7,9,11,17,10,8,12,22,33,29,30,31,32,23,25,24,26,27,28/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;;;s13;s14;s13s14;;s7;s11;;s21;s6d11;s15s16s18;s12s19;s12s17s20;d12;s8s21;s9;s22;s22;s22;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s24;/rC:-6.0621,.4873,0;-6.9245,-.019,0;;-.8675,.4975,0;-6.9364,1.9861,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.7972,.4798,0;.8675,.4975,0;-7.8076,1.4849,0;-.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;-8.6522,-1.0266,0;-8.6449,-2.0265,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6596,-.0266,0;1.7328,-.0038,0;-7.6449,-2.0192,0;-9.6448,-2.0339,0;-8.6375,-3.0265,0;-8.6758,1.981,0;-5.628,.2392,0;-6.9216,-.519,0;0,-.5,0;-1.3001,.2469,0;-6.9371,2.4861,0;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;-9.1522,-1.0302,0;-8.1522,-1.0229,0;-4.336,2.9925,0;-.8292,5.8805,0;
Duplicates	CHEMBL5188950_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188950_p7.sdf