CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186075 (2527901)

Formula C₂₄H₃₀F₃N₇O₄

MW 537.55

InChIKey YAKIEXKSMUDCIE-LTAILDDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.22

logP 5.0918

PSA 146.16

MR 133.13

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.36896

PM7_Total_Energy_ev -7234.86802

PM7_Electronic_Energy_ev -67703.45956

PM7_Dipole_Debye 4.44343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 479.25

PM7_COSMO_Volue_cubic_ang 619.72

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.1518794510385755

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3CC)C(F)(F)F

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)OC(C)(C)C)ccc(c2)C(=O)N)C(F)(F)F

InChI 1/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36)/f/h29,31H,28H2

InChI_3D 1S/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36)

AuxInfo 1/1/N:14,15,16,17,20,19,18,1,2,22,21,3,4,5,6,7,8,9,11,12,10,13,24,23,36,37,38,29,31,25,30,26,27,28,32,33,34,35/E:(2,3,4)(25,26,27)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;;;;;;s18;s14;s18;s19;s9;s15s16s17;s6d10;d9;s7s10s21;s8s20s26;s11;s10s12;s13s22;d11;d12;d13;s13s24;s23;s23;s23;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s30;s31;/rC:;.868,.5079,0;.868,-1.5037,0;6.3735,-.5585,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-.8688,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;5.7553,-4.0825,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;6.0645,-3.1315,0;3.0029,1.262,0;3.93,4.1152,0;8.1321,-.2797,0;6.5044,6.433,0;2.6938,-1.3184,0;7.3288,-1.8692,0;2.6938,.311,0;6.3736,-2.1804,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;5.5263,6.2252,0;7.543,.5284,0;8.7212,-1.0877,0;8.9401,.3095,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.219,-.083,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;5.589,-2.9769,0;6.54,-3.286,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;

Duplicates CHEMBL5186075

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186075.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186075.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186075.sdf

Formula	C₂₄H₃₀F₃N₇O₄
MW	537.55
InChIKey	YAKIEXKSMUDCIE-LTAILDDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.22
logP	5.0918
PSA	146.16
MR	133.13
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.36896
PM7_Total_Energy_ev	-7234.86802
PM7_Electronic_Energy_ev	-67703.45956
PM7_Dipole_Debye	4.44343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	479.25
PM7_COSMO_Volue_cubic_ang	619.72
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.1518794510385755
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3CC)C(F)(F)F
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)OC(C)(C)C)ccc(c2)C(=O)N)C(F)(F)F
InChI	1/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36)/f/h29,31H,28H2
InChI_3D	1S/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36)
AuxInfo	1/1/N:14,15,16,17,20,19,18,1,2,22,21,3,4,5,6,7,8,9,11,12,10,13,24,23,36,37,38,29,31,25,30,26,27,28,32,33,34,35/E:(2,3,4)(25,26,27)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;;;;;;s18;s14;s18;s19;s9;s15s16s17;s6d10;d9;s7s10s21;s8s20s26;s11;s10s12;s13s22;d11;d12;d13;s13s24;s23;s23;s23;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s29;s29;s30;s31;/rC:;.868,.5079,0;.868,-1.5037,0;6.3735,-.5585,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-.8688,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;5.7553,-4.0825,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;6.0645,-3.1315,0;3.0029,1.262,0;3.93,4.1152,0;8.1321,-.2797,0;6.5044,6.433,0;2.6938,-1.3184,0;7.3288,-1.8692,0;2.6938,.311,0;6.3736,-2.1804,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;5.5263,6.2252,0;7.543,.5284,0;8.7212,-1.0877,0;8.9401,.3095,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.219,-.083,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;5.589,-2.9769,0;6.54,-3.286,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;
Duplicates	CHEMBL5186075
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186075.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186075.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186075.sdf