CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197783_p0 (2540675)

Formula C₃₂H₂₈ClFN₆O₃

MW 599.06

InChIKey WAQQFMFEWFDVTG-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.71

logP 3.8652

PSA 114.72

MR 170.791

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.16075

PM7_Total_Energy_ev -7043.01268

PM7_Electronic_Energy_ev -65961.81505

PM7_Dipole_Debye 5.17146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 581.06

PM7_COSMO_Volue_cubic_ang 677.69

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.137728157711096

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[11-[(~{E})-3-(4-chloro-2-fluoro-phenyl)prop-2-enoyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C4=C(CCN(C4)C(=O)C=Cc5ccc(cc5F)Cl)N6C3=NCC6

Canonical_SMILES Clc1ccc(c(c1)F)/C=C/C(=O)N1CCc2c(C1)c(=O)n(c1=NCCn21)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C32H28ClFN6O3/c33-23-11-9-21(25(34)17-23)10-12-29(41)38-15-13-28-24(19-38)31(43)40(32-36-14-16-39(28)32)18-20-5-7-22(8-6-20)30(42)37-27-4-2-1-3-26(27)35/h1-12,17H,13-16,18-19,35H2,(H,37,42)/f/h37H

InChI_3D 1S/C32H28ClFN6O3/c33-23-11-9-21(25(34)17-23)10-12-29(41)38-15-13-28-24(19-38)31(43)40(32-36-14-16-39(28)32)18-20-5-7-22(8-6-20)30(42)37-27-4-2-1-3-26(27)35/h1-12,17H,13-16,18-19,35H2,(H,37,42)/b12-10+

AuxInfo 1/1/N:1,2,8,9,6,7,3,4,5,23,10,24,28,29,30,31,11,32,27,14,13,12,18,19,17,15,16,20,26,25,21,22,43,42,37,33,38,36,34,35,41,40,39/E:(5,6)(7,8)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s2;d5;;s3d4;s5;s6d7;d8;d9s15;s11d13;s10d11;;d19;s19;;s13;w23;s12;s24;s19;s20;;s28;s29;s14;d22s29;s20s22s31;s21s22s32;s26s27s30;s15;s16s25;d21;d25;d26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s37;s38;/rC:11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-4.328,-.5087,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-5.1992,-.0073,0;-4.3339,1.4965,0;6.9486,-2.0018,0;-3.4641,-.0049,0;5.2072,-.9972,0;10.4201,-2.0033,0;9.5468,-2.501,0;-3.4626,.9951,0;-5.2066,.9978,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-2.5974,-.5037,0;-1.732,-.0025,0;7.8148,-2.5016,0;-.8653,-.5012,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;10.4227,-1.0033,0;8.6806,-2.0013,0;2.6037,-1.4989,0;7.8151,-3.5016,0;-.8639,-1.5012,0;-2.5966,1.4951,0;-6.0733,1.4966,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;-4.3265,-1.0087,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-5.6311,-.2592,0;-4.3331,1.9965,0;-2.5967,-1.0037,0;-1.7328,.4975,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;4.0911,-.9306,0;4.5908,-.0644,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;

Duplicates CHEMBL5197783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197783_p0.sdf

Formula	C₃₂H₂₈ClFN₆O₃
MW	599.06
InChIKey	WAQQFMFEWFDVTG-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.71
logP	3.8652
PSA	114.72
MR	170.791
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.16075
PM7_Total_Energy_ev	-7043.01268
PM7_Electronic_Energy_ev	-65961.81505
PM7_Dipole_Debye	5.17146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	581.06
PM7_COSMO_Volue_cubic_ang	677.69
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.137728157711096
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[11-[(~{E})-3-(4-chloro-2-fluoro-phenyl)prop-2-enoyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C4=C(CCN(C4)C(=O)C=Cc5ccc(cc5F)Cl)N6C3=NCC6
Canonical_SMILES	Clc1ccc(c(c1)F)/C=C/C(=O)N1CCc2c(C1)c(=O)n(c1=NCCn21)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C32H28ClFN6O3/c33-23-11-9-21(25(34)17-23)10-12-29(41)38-15-13-28-24(19-38)31(43)40(32-36-14-16-39(28)32)18-20-5-7-22(8-6-20)30(42)37-27-4-2-1-3-26(27)35/h1-12,17H,13-16,18-19,35H2,(H,37,42)/f/h37H
InChI_3D	1S/C32H28ClFN6O3/c33-23-11-9-21(25(34)17-23)10-12-29(41)38-15-13-28-24(19-38)31(43)40(32-36-14-16-39(28)32)18-20-5-7-22(8-6-20)30(42)37-27-4-2-1-3-26(27)35/h1-12,17H,13-16,18-19,35H2,(H,37,42)/b12-10+
AuxInfo	1/1/N:1,2,8,9,6,7,3,4,5,23,10,24,28,29,30,31,11,32,27,14,13,12,18,19,17,15,16,20,26,25,21,22,43,42,37,33,38,36,34,35,41,40,39/E:(5,6)(7,8)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s2;d5;;s3d4;s5;s6d7;d8;d9s15;s11d13;s10d11;;d19;s19;;s13;w23;s12;s24;s19;s20;;s28;s29;s14;d22s29;s20s22s31;s21s22s32;s26s27s30;s15;s16s25;d21;d25;d26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s37;s38;/rC:11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-4.328,-.5087,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-5.1992,-.0073,0;-4.3339,1.4965,0;6.9486,-2.0018,0;-3.4641,-.0049,0;5.2072,-.9972,0;10.4201,-2.0033,0;9.5468,-2.501,0;-3.4626,.9951,0;-5.2066,.9978,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-2.5974,-.5037,0;-1.732,-.0025,0;7.8148,-2.5016,0;-.8653,-.5012,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;10.4227,-1.0033,0;8.6806,-2.0013,0;2.6037,-1.4989,0;7.8151,-3.5016,0;-.8639,-1.5012,0;-2.5966,1.4951,0;-6.0733,1.4966,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;-4.3265,-1.0087,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-5.6311,-.2592,0;-4.3331,1.9965,0;-2.5967,-1.0037,0;-1.7328,.4975,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;4.0911,-.9306,0;4.5908,-.0644,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;
Duplicates	CHEMBL5197783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197783_p0.sdf