CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193170_p0 (2535640)

Formula C₃₁H₃₁FN₆O₂

MW 538.62

InChIKey GFDIUVQHDUCELF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.32

logP 3.4804

PSA 97.65

MR 160.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.37081

PM7_Total_Energy_ev -6398.67797

PM7_Electronic_Energy_ev -60859.12408

PM7_Dipole_Debye 10.15945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 537.3

PM7_COSMO_Volue_cubic_ang 639.85

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.5562149955690594

OPENEYE_Name ~{N}-(2-amino-4-fluoro-phenyl)-4-[[(11~{R})-11-(o-tolylmethyl)-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)C)CN2CC3=C(CC2)N4C(=NCC4)N(C3=O)Cc5ccc(cc5)C(=O)Nc6ccc(cc6N)F

Canonical_SMILES Fc1ccc(c(c1)N)NC(=O)c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccccc1C

InChI 1/C31H31FN6O2/c1-20-4-2-3-5-23(20)18-36-14-12-28-25(19-36)30(40)38(31-34-13-15-37(28)31)17-21-6-8-22(9-7-21)29(39)35-27-11-10-24(32)16-26(27)33/h2-11,16H,12-15,17-19,33H2,1H3,(H,35,39)/f/h35H

InChI_3D 1S/C31H31FN6O2/c1-20-4-2-3-5-23(20)18-36-14-12-28-25(19-36)30(40)38(31-34-13-15-37(28)31)17-21-6-8-22(9-7-21)29(39)35-27-11-10-24(32)16-26(27)33/h2-11,16H,12-15,17-19,33H2,1H3,(H,35,39)

AuxInfo 1/1/N:29,1,2,5,6,7,8,3,4,10,9,25,26,27,28,11,30,31,24,14,13,12,15,18,19,17,16,20,23,21,22,40,36,32,37,35,33,34,39,38/E:(6,7)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s3d4;s7d8;d5;d6s14;s9;s11d16;s10d11;;d19;s19;;s12;s19;s20;;s25;s26;s14;s13;s15;d22s26;s20s22s28;s21s22s30;s24s27s31;s17;s16s23;d21;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s36;s37;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-2.6049,-2.5114,0;-2.6048,-.5063,0;5.2134,-2.0023,0;6.0804,-.4995,0;9.5457,-3.4985,0;10.4164,-4.0008,0;9.5494,-5.5036,0;6.9486,-2.0018,0;5.2072,-.9972,0;-1.7351,-2.0076,0;-1.7306,-1.0025,0;8.6813,-4.0013,0;8.6787,-5.0013,0;10.4227,-5.0059,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;7.8148,-2.5016,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;-.8699,-2.5089,0;4.341,-.4975,0;-.8653,-.5012,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;7.8121,-5.5003,0;7.8151,-3.5016,0;2.6037,-1.4989,0;8.6806,-2.0013,0;11.2889,-5.5056,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;6.085,-3.0047,0;7.3844,-.7523,0;-2.605,-3.0114,0;-2.607,-.0063,0;4.7813,-2.2538,0;6.0818,.0005,0;9.5448,-2.9985,0;10.8486,-3.7493,0;9.5481,-6.0036,0;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;-.6192,-2.0763,0;-1.1205,-2.9415,0;-.4372,-2.7596,0;4.0911,-.9306,0;4.5908,-.0644,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.8116,-6.0003,0;7.3794,-5.2498,0;7.3822,-3.7517,0;

Duplicates CHEMBL5193170_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193170_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193170_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193170_p0.sdf

Formula	C₃₁H₃₁FN₆O₂
MW	538.62
InChIKey	GFDIUVQHDUCELF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.32
logP	3.4804
PSA	97.65
MR	160.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.37081
PM7_Total_Energy_ev	-6398.67797
PM7_Electronic_Energy_ev	-60859.12408
PM7_Dipole_Debye	10.15945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	537.3
PM7_COSMO_Volue_cubic_ang	639.85
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.5562149955690594
OPENEYE_Name	~{N}-(2-amino-4-fluoro-phenyl)-4-[[(11~{R})-11-(o-tolylmethyl)-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)C)CN2CC3=C(CC2)N4C(=NCC4)N(C3=O)Cc5ccc(cc5)C(=O)Nc6ccc(cc6N)F
Canonical_SMILES	Fc1ccc(c(c1)N)NC(=O)c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccccc1C
InChI	1/C31H31FN6O2/c1-20-4-2-3-5-23(20)18-36-14-12-28-25(19-36)30(40)38(31-34-13-15-37(28)31)17-21-6-8-22(9-7-21)29(39)35-27-11-10-24(32)16-26(27)33/h2-11,16H,12-15,17-19,33H2,1H3,(H,35,39)/f/h35H
InChI_3D	1S/C31H31FN6O2/c1-20-4-2-3-5-23(20)18-36-14-12-28-25(19-36)30(40)38(31-34-13-15-37(28)31)17-21-6-8-22(9-7-21)29(39)35-27-11-10-24(32)16-26(27)33/h2-11,16H,12-15,17-19,33H2,1H3,(H,35,39)
AuxInfo	1/1/N:29,1,2,5,6,7,8,3,4,10,9,25,26,27,28,11,30,31,24,14,13,12,15,18,19,17,16,20,23,21,22,40,36,32,37,35,33,34,39,38/E:(6,7)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s3d4;s7d8;d5;d6s14;s9;s11d16;s10d11;;d19;s19;;s12;s19;s20;;s25;s26;s14;s13;s15;d22s26;s20s22s28;s21s22s30;s24s27s31;s17;s16s23;d21;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s36;s37;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-2.6049,-2.5114,0;-2.6048,-.5063,0;5.2134,-2.0023,0;6.0804,-.4995,0;9.5457,-3.4985,0;10.4164,-4.0008,0;9.5494,-5.5036,0;6.9486,-2.0018,0;5.2072,-.9972,0;-1.7351,-2.0076,0;-1.7306,-1.0025,0;8.6813,-4.0013,0;8.6787,-5.0013,0;10.4227,-5.0059,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;7.8148,-2.5016,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;-.8699,-2.5089,0;4.341,-.4975,0;-.8653,-.5012,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;7.8121,-5.5003,0;7.8151,-3.5016,0;2.6037,-1.4989,0;8.6806,-2.0013,0;11.2889,-5.5056,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;6.085,-3.0047,0;7.3844,-.7523,0;-2.605,-3.0114,0;-2.607,-.0063,0;4.7813,-2.2538,0;6.0818,.0005,0;9.5448,-2.9985,0;10.8486,-3.7493,0;9.5481,-6.0036,0;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;-.6192,-2.0763,0;-1.1205,-2.9415,0;-.4372,-2.7596,0;4.0911,-.9306,0;4.5908,-.0644,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.8116,-6.0003,0;7.3794,-5.2498,0;7.3822,-3.7517,0;
Duplicates	CHEMBL5193170_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193170_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193170_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193170_p0.sdf