CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190225 (2532406)

Formula C₃₀H₃₅F₂N₇O₃

MW 579.65

InChIKey RLTCKGIEOKUCSQ-IVXMMJMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 6.7214

PSA 134.06

MR 156.216

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.68012

PM7_Total_Energy_ev -7276.60279

PM7_Electronic_Energy_ev -76882.65345

PM7_Dipole_Debye 10.28559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 497.94

PM7_COSMO_Volue_cubic_ang 723.2

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.5588583333333332

OPENEYE_Name ~{N}-[[4-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]-8-(hydroxyamino)-8-oxo-octanamide

SMILES c1cc(ccc1CNC(=O)CCCCCCC(=O)NO)Nc2ncc(c(n2)c3cc4c(c(c3)F)nc(n4C(C)C)C)F

Canonical_SMILES ONC(=O)CCCCCCC(=O)NCc1ccc(cc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F

InChI 1/C30H35F2N7O3/c1-18(2)39-19(3)35-29-23(31)14-21(15-25(29)39)28-24(32)17-34-30(37-28)36-22-12-10-20(11-13-22)16-33-26(40)8-6-4-5-7-9-27(41)38-42/h10-15,17-18,42H,4-9,16H2,1-3H3,(H,33,40)(H,38,41)(H,34,36,37)/f/h33,36,38H

InChI_3D 1S/C30H35F2N7O3/c1-18(2)39-19(3)35-29-23(31)14-21(15-25(29)39)28-24(32)17-34-30(37-28)36-22-12-10-20(11-13-22)16-33-26(40)8-6-4-5-7-9-27(41)38-42/h10-15,17-18,42H,4-9,16H2,1-3H3,(H,33,40)(H,38,41)(H,34,36,37)

AuxInfo 1/1/N:21,22,20,28,29,26,27,24,25,1,2,3,4,6,5,23,7,30,16,9,8,12,13,14,11,18,19,15,10,17,41,42,36,31,32,35,33,37,34,38,39,40/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;;s5d10;s3d4;d6s10;d7;s8s14;;;;;s16;;;s9;s18;s19;s24;s25;s26;s27s28;s21s22;s7d17;s10d16;d15s17;s11s16s30;s12s17;s18s23;s19;d18;d19;s37;s13;s14;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;s40;/rC:.8704,4.5085,0;.0029,6.011,0;-.0001,4.0059,0;-.8676,5.5084,0;.868,1.5137,0;;-2.6025,1.4984,0;0,1.0058,0;.8675,5.5085,0;1.736,-.0013,0;1.736,1.0058,0;-.8735,4.5033,0;.868,-.4979,0;-1.7306,.9984,0;-.8675,1.5033,0;3.2858,.5022,0;-1.7395,3.0033,0;2.5995,7.5086,0;8.6616,11.0087,0;4.2858,.5023,0;3.3119,3.2189,0;2.0518,2.5769,0;1.7335,6.0086,0;3.4655,8.0086,0;7.7956,10.5087,0;4.3315,8.5086,0;6.9296,10.0087,0;5.1976,9.0086,0;6.0636,9.5086,0;3.0029,2.2678,0;-2.6113,2.5033,0;2.6938,-.3126,0;-.8676,2.5033,0;2.6938,1.3168,0;-1.7395,4.0033,0;2.5995,6.5086,0;8.6616,12.0087,0;1.7335,8.0086,0;9.5277,10.5087,0;9.5276,12.5087,0;.8674,-1.4979,0;-1.7264,-.0016,0;1.3038,4.2591,0;.0036,6.511,0;.0014,3.5059,0;-1.2999,5.7597,0;.868,2.0137,0;-.4327,-.2506,0;-3.0341,1.2459,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;1.4835,6.4416,0;1.9835,5.5755,0;3.2155,8.4416,0;3.7155,7.5756,0;8.0456,10.0757,0;7.5456,10.9417,0;4.0815,8.9416,0;4.5816,8.0756,0;7.1796,9.5757,0;6.6796,10.4417,0;4.9476,9.4416,0;5.4476,8.5756,0;6.3136,9.0756,0;5.8136,9.9417,0;3.4784,2.1133,0;-2.1726,4.2533,0;3.0326,6.2586,0;8.2286,12.2587,0;9.5276,13.0087,0;

Duplicates CHEMBL5190225

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190225.sdf

Formula	C₃₀H₃₅F₂N₇O₃
MW	579.65
InChIKey	RLTCKGIEOKUCSQ-IVXMMJMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	6.7214
PSA	134.06
MR	156.216
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.68012
PM7_Total_Energy_ev	-7276.60279
PM7_Electronic_Energy_ev	-76882.65345
PM7_Dipole_Debye	10.28559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	497.94
PM7_COSMO_Volue_cubic_ang	723.2
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.5588583333333332
OPENEYE_Name	~{N}-[[4-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]-8-(hydroxyamino)-8-oxo-octanamide
SMILES	c1cc(ccc1CNC(=O)CCCCCCC(=O)NO)Nc2ncc(c(n2)c3cc4c(c(c3)F)nc(n4C(C)C)C)F
Canonical_SMILES	ONC(=O)CCCCCCC(=O)NCc1ccc(cc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
InChI	1/C30H35F2N7O3/c1-18(2)39-19(3)35-29-23(31)14-21(15-25(29)39)28-24(32)17-34-30(37-28)36-22-12-10-20(11-13-22)16-33-26(40)8-6-4-5-7-9-27(41)38-42/h10-15,17-18,42H,4-9,16H2,1-3H3,(H,33,40)(H,38,41)(H,34,36,37)/f/h33,36,38H
InChI_3D	1S/C30H35F2N7O3/c1-18(2)39-19(3)35-29-23(31)14-21(15-25(29)39)28-24(32)17-34-30(37-28)36-22-12-10-20(11-13-22)16-33-26(40)8-6-4-5-7-9-27(41)38-42/h10-15,17-18,42H,4-9,16H2,1-3H3,(H,33,40)(H,38,41)(H,34,36,37)
AuxInfo	1/1/N:21,22,20,28,29,26,27,24,25,1,2,3,4,6,5,23,7,30,16,9,8,12,13,14,11,18,19,15,10,17,41,42,36,31,32,35,33,37,34,38,39,40/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;;s5d10;s3d4;d6s10;d7;s8s14;;;;;s16;;;s9;s18;s19;s24;s25;s26;s27s28;s21s22;s7d17;s10d16;d15s17;s11s16s30;s12s17;s18s23;s19;d18;d19;s37;s13;s14;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;s40;/rC:.8704,4.5085,0;.0029,6.011,0;-.0001,4.0059,0;-.8676,5.5084,0;.868,1.5137,0;;-2.6025,1.4984,0;0,1.0058,0;.8675,5.5085,0;1.736,-.0013,0;1.736,1.0058,0;-.8735,4.5033,0;.868,-.4979,0;-1.7306,.9984,0;-.8675,1.5033,0;3.2858,.5022,0;-1.7395,3.0033,0;2.5995,7.5086,0;8.6616,11.0087,0;4.2858,.5023,0;3.3119,3.2189,0;2.0518,2.5769,0;1.7335,6.0086,0;3.4655,8.0086,0;7.7956,10.5087,0;4.3315,8.5086,0;6.9296,10.0087,0;5.1976,9.0086,0;6.0636,9.5086,0;3.0029,2.2678,0;-2.6113,2.5033,0;2.6938,-.3126,0;-.8676,2.5033,0;2.6938,1.3168,0;-1.7395,4.0033,0;2.5995,6.5086,0;8.6616,12.0087,0;1.7335,8.0086,0;9.5277,10.5087,0;9.5276,12.5087,0;.8674,-1.4979,0;-1.7264,-.0016,0;1.3038,4.2591,0;.0036,6.511,0;.0014,3.5059,0;-1.2999,5.7597,0;.868,2.0137,0;-.4327,-.2506,0;-3.0341,1.2459,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;1.4835,6.4416,0;1.9835,5.5755,0;3.2155,8.4416,0;3.7155,7.5756,0;8.0456,10.0757,0;7.5456,10.9417,0;4.0815,8.9416,0;4.5816,8.0756,0;7.1796,9.5757,0;6.6796,10.4417,0;4.9476,9.4416,0;5.4476,8.5756,0;6.3136,9.0756,0;5.8136,9.9417,0;3.4784,2.1133,0;-2.1726,4.2533,0;3.0326,6.2586,0;8.2286,12.2587,0;9.5276,13.0087,0;
Duplicates	CHEMBL5190225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190225.sdf