CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15403_p0 (12440)

Formula C₃₀H₃₃FN₈O₂S

MW 588.7

InChIKey REQQVBGILUTQNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 3.37318

PSA 132.48

MR 171.704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.00188

PM7_Total_Energy_ev -6849.39224

PM7_Electronic_Energy_ev -67836.61848

PM7_Dipole_Debye 3.83162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 587.71

PM7_COSMO_Volue_cubic_ang 696.29

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 3.1169236543909347

OPENEYE_Name 2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-ethyl]piperazin-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)N4CCN(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)N1CCN(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

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

AuxInfo 1/0/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)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3462,3.4983,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;-6.1774,3.2517,0;-5.4668,2.0292,0;-6.4334,2.2851,0;.8674,-1.4979,0;5.2858,.5023,0;3.981,2.4757,0;4.2858,.5023,0;-3.4788,3.0008,0;-1.7567,4.3992,0;2.5411,3.991,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;-5.2108,2.9957,0;-2.6113,2.5033,0;3.0029,2.2678,0;-4.3491,4.4983,0;-6.6894,1.3185,0;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;-6.6607,3.3797,0;-6.0494,3.7351,0;-4.9834,1.9011,0;-5.5948,1.5458,0;-6.9167,2.4131,0;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;-3.23,3.4345,0;-3.7275,2.567,0;-7.172,1.1876,0;

Duplicates DB15403_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p0.sdf

Formula	C₃₀H₃₃FN₈O₂S
MW	588.7
InChIKey	REQQVBGILUTQNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	3.37318
PSA	132.48
MR	171.704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.00188
PM7_Total_Energy_ev	-6849.39224
PM7_Electronic_Energy_ev	-67836.61848
PM7_Dipole_Debye	3.83162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	587.71
PM7_COSMO_Volue_cubic_ang	696.29
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	3.1169236543909347
OPENEYE_Name	2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-ethyl]piperazin-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)N4CCN(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)N1CCN(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
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
AuxInfo	1/0/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)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3462,3.4983,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;-6.1774,3.2517,0;-5.4668,2.0292,0;-6.4334,2.2851,0;.8674,-1.4979,0;5.2858,.5023,0;3.981,2.4757,0;4.2858,.5023,0;-3.4788,3.0008,0;-1.7567,4.3992,0;2.5411,3.991,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;-5.2108,2.9957,0;-2.6113,2.5033,0;3.0029,2.2678,0;-4.3491,4.4983,0;-6.6894,1.3185,0;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;-6.6607,3.3797,0;-6.0494,3.7351,0;-4.9834,1.9011,0;-5.5948,1.5458,0;-6.9167,2.4131,0;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;-3.23,3.4345,0;-3.7275,2.567,0;-7.172,1.1876,0;
Duplicates	DB15403_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15403_p0.sdf