CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15403_p7 (12441)

Formula C₃₀H₃₄FN₈O₂S

MW 589.71

InChIKey REQQVBGILUTQNN-AXDDMRCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 3.58738

PSA 133.68

MR 172.667

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.14554

PM7_Total_Energy_ev -6856.94528

PM7_Electronic_Energy_ev -71406.00637

PM7_Dipole_Debye 11.7159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.799

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 550.91

PM7_COSMO_Volue_cubic_ang 705.94

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 10.799

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -7.2305

PM7_Electronigativity_ev 7.2305

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 7.325224919433936

OPENEYE_Name 2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)thiazole-5-carbonitrile

SMILES C(#N)c1c(nc(s1)N(c2c(nc3n2cc(cc3C)N4CC[NH+](CC4)CC(=O)N5CC(C5)O)CC)C)c6ccc(cc6)F

Canonical_SMILES CCc1nc2n(c1N(c1sc(c(n1)c1ccc(cc1)F)C#N)C)cc(cc2C)N1CC[NH+](CC1)CC(=O)N1CC(C1)O

InChI 1/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3/p+1/fC30H34FN8O2S/h36H/q+1

InChI_3D 1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3/p+1

AuxInfo 1/1/N:27,26,28,29,2,3,4,5,21,22,19,20,14,1,15,23,24,30,16,7,8,17,25,10,6,18,9,12,11,13,41,31,33,32,38,37,35,36,34,40,39,42/E:(5,6)(7,8)(9,10)(11,12)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;s2d3;s4d5;d6s7;;d10;;;;;s12d14;s14d15;;;;s19;s20;;;s23s24;s16;;;s10s27;s18;t1;s9d13;s10d12;s11s12s15;s17s19s20;s18s23s24;s21s22s30;s11s13s28;d18;s25;s8;s6s13;s2;s3;s4;s5;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s40;s37;/rC:-.7789,4.1896,0;2.3808,6.0728,0;.6553,5.8915,0;2.2758,7.0725,0;.5503,6.8912,0;.9322,3.8227,0;1.57,5.4874,0;1.36,7.4868,0;1.6745,4.4928,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;2.3337,3.011,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;-5.3172,2.0127,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;-6.9602,2.8579,0;-5.8813,3.7721,0;-6.8778,3.8545,0;.8674,-1.4979,0;5.2858,.5023,0;3.981,2.4757,0;4.2858,.5023,0;-4.3332,2.1911,0;-1.7567,4.3992,0;2.5411,3.991,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;-5.9636,2.7756,0;-2.6113,2.5033,0;3.0029,2.2678,0;-5.6546,1.0713,0;-6.7955,4.8511,0;1.2555,8.4813,0;1.3347,2.907,0;2.8373,5.8687,0;.2512,5.597,0;2.6812,7.3652,0;.0929,7.0932,0;-.4327,-.2506,0;.868,2.0137,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;-7.4585,2.8991,0;-7.0013,2.3596,0;-5.383,3.731,0;-5.8401,4.2704,0;-7.3761,3.8956,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;5.2858,.0023,0;5.2858,1.0023,0;5.7858,.5023,0;3.8771,2.9648,0;4.0849,1.9866,0;4.4701,2.5797,0;4.2858,.0023,0;4.2858,1.0023,0;-4.4224,2.6831,0;-4.244,1.6991,0;-7.2065,5.1359,0;-2.7828,2.973,0;

Duplicates DB15403_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p7.sdf

Formula	C₃₀H₃₄FN₈O₂S
MW	589.71
InChIKey	REQQVBGILUTQNN-AXDDMRCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	3.58738
PSA	133.68
MR	172.667
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.14554
PM7_Total_Energy_ev	-6856.94528
PM7_Electronic_Energy_ev	-71406.00637
PM7_Dipole_Debye	11.7159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.799
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	550.91
PM7_COSMO_Volue_cubic_ang	705.94
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	10.799
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-7.2305
PM7_Electronigativity_ev	7.2305
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	7.325224919433936
OPENEYE_Name	2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)thiazole-5-carbonitrile
SMILES	C(#N)c1c(nc(s1)N(c2c(nc3n2cc(cc3C)N4CC[NH+](CC4)CC(=O)N5CC(C5)O)CC)C)c6ccc(cc6)F
Canonical_SMILES	CCc1nc2n(c1N(c1sc(c(n1)c1ccc(cc1)F)C#N)C)cc(cc2C)N1CC[NH+](CC1)CC(=O)N1CC(C1)O
InChI	1/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3/p+1/fC30H34FN8O2S/h36H/q+1
InChI_3D	1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3/p+1
AuxInfo	1/1/N:27,26,28,29,2,3,4,5,21,22,19,20,14,1,15,23,24,30,16,7,8,17,25,10,6,18,9,12,11,13,41,31,33,32,38,37,35,36,34,40,39,42/E:(5,6)(7,8)(9,10)(11,12)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;s2d3;s4d5;d6s7;;d10;;;;;s12d14;s14d15;;;;s19;s20;;;s23s24;s16;;;s10s27;s18;t1;s9d13;s10d12;s11s12s15;s17s19s20;s18s23s24;s21s22s30;s11s13s28;d18;s25;s8;s6s13;s2;s3;s4;s5;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s40;s37;/rC:-.7789,4.1896,0;2.3808,6.0728,0;.6553,5.8915,0;2.2758,7.0725,0;.5503,6.8912,0;.9322,3.8227,0;1.57,5.4874,0;1.36,7.4868,0;1.6745,4.4928,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;2.3337,3.011,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;-5.3172,2.0127,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;-6.9602,2.8579,0;-5.8813,3.7721,0;-6.8778,3.8545,0;.8674,-1.4979,0;5.2858,.5023,0;3.981,2.4757,0;4.2858,.5023,0;-4.3332,2.1911,0;-1.7567,4.3992,0;2.5411,3.991,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;-5.9636,2.7756,0;-2.6113,2.5033,0;3.0029,2.2678,0;-5.6546,1.0713,0;-6.7955,4.8511,0;1.2555,8.4813,0;1.3347,2.907,0;2.8373,5.8687,0;.2512,5.597,0;2.6812,7.3652,0;.0929,7.0932,0;-.4327,-.2506,0;.868,2.0137,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;-7.4585,2.8991,0;-7.0013,2.3596,0;-5.383,3.731,0;-5.8401,4.2704,0;-7.3761,3.8956,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;5.2858,.0023,0;5.2858,1.0023,0;5.7858,.5023,0;3.8771,2.9648,0;4.0849,1.9866,0;4.4701,2.5797,0;4.2858,.0023,0;4.2858,1.0023,0;-4.4224,2.6831,0;-4.244,1.6991,0;-7.2065,5.1359,0;-2.7828,2.973,0;
Duplicates	DB15403_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p7.sdf