CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196374 (2539156)

Formula C₂₄H₂₅BrN₈O₃S

MW 585.48

InChIKey FVYMRGNWPDZIDO-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.6

logP 5.0758

PSA 169.39

MR 148.496

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.50774

PM7_Total_Energy_ev -6058.59238

PM7_Electronic_Energy_ev -58003.38851

PM7_Dipole_Debye 5.96788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 504.8

PM7_COSMO_Volue_cubic_ang 606.99

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 2.9154480598740844

OPENEYE_Name ~{tert}-butyl (2~{S},4~{S})-4-[4-(2-aminothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-2-[(4-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate

SMILES c1cc(nc2c1nc(s2)N)c3cn(nn3)C4CC(N(C4)C(=O)OC(C)(C)C)C(=O)Nc5ccc(cc5)Br

Canonical_SMILES Brc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)n1nnc(c1)c1ccc2c(n1)sc(n2)N

InChI 1/C24H25BrN8O3S/c1-24(2,3)36-23(35)32-11-15(10-19(32)20(34)27-14-6-4-13(25)5-7-14)33-12-18(30-31-33)16-8-9-17-21(28-16)37-22(26)29-17/h4-9,12,15,19H,10-11H2,1-3H3,(H2,26,29)(H,27,34)/f/h27H,26H2

InChI_3D 1S/C24H25BrN8O3S/c1-24(2,3)36-23(35)32-11-15(10-19(32)20(34)27-14-6-4-13(25)5-7-14)33-12-18(30-31-33)16-8-9-17-21(28-16)37-22(26)29-17/h4-9,12,15,19H,10-11H2,1-3H3,(H2,26,29)(H,27,34)/t15-,19-/m0/s1

AuxInfo 1/1/N:21,22,23,4,5,2,3,6,1,17,18,7,10,9,20,11,8,12,19,15,13,14,16,24,37,31,32,26,25,27,28,30,29,33,34,35,36/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d7s11;d8;;;;;;s15s17;s17s18;;;;s21s22s23;s8d14;d11s13;s12;d27;s7s20s28;s16s18s19;s14;s9s15;d15;d16;s16s24;s13s14;s10;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s31;s32;/rC:.868,-.4978,0;-4.7806,9.4158,0;-3.0838,9.0535,0;-4.5707,10.3988,0;-2.874,10.0366,0;;-.9763,2.4972,0;1.736,-.0012,0;-4.0361,8.7481,0;-3.6163,10.7142,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-3.5023,7.1004,0;-5.2579,4.2721,0;-2.8731,5.2855,0;-3.5333,3.804,0;-3.8677,5.3889,0;-2.6664,4.3056,0;-7.5273,2.9121,0;-6.3436,2.1383,0;-6.7535,4.0958,0;-6.5486,3.117,0;2.6938,-.3125,0;.868,1.5138,0;-1.7817,1.0944,0;-2.4549,1.836,0;-1.9544,2.707,0;-4.2791,4.4771,0;4.2858,.5024,0;-4.2449,7.7702,0;-2.551,7.4085,0;-5.9248,5.0173,0;-5.5698,3.322,0;2.6938,1.3169,0;-3.4076,11.6922,0;.8677,-.9978,0;-5.256,9.261,0;-2.7131,8.7181,0;-4.943,10.7326,0;-2.3978,10.1893,0;-.4327,-.2506,0;-.6051,2.8323,0;-2.3758,5.3375,0;-2.8733,5.7855,0;-3.905,3.4696,0;-3.2393,3.3996,0;-4.3428,5.5448,0;-2.1907,4.4598,0;-7.6298,3.4015,0;-7.4249,2.4227,0;-8.0167,2.8096,0;-6.833,2.0358,0;-5.8542,2.2408,0;-6.2411,1.6489,0;-6.2641,4.1983,0;-7.2429,3.9933,0;-6.856,4.5852,0;4.5358,.9354,0;4.5358,.0694,0;-4.7205,7.6161,0;

Duplicates CHEMBL5196374

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196374.sdf

Formula	C₂₄H₂₅BrN₈O₃S
MW	585.48
InChIKey	FVYMRGNWPDZIDO-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.6
logP	5.0758
PSA	169.39
MR	148.496
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.50774
PM7_Total_Energy_ev	-6058.59238
PM7_Electronic_Energy_ev	-58003.38851
PM7_Dipole_Debye	5.96788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	504.8
PM7_COSMO_Volue_cubic_ang	606.99
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	2.9154480598740844
OPENEYE_Name	~{tert}-butyl (2~{S},4~{S})-4-[4-(2-aminothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-2-[(4-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILES	c1cc(nc2c1nc(s2)N)c3cn(nn3)C4CC(N(C4)C(=O)OC(C)(C)C)C(=O)Nc5ccc(cc5)Br
Canonical_SMILES	Brc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)n1nnc(c1)c1ccc2c(n1)sc(n2)N
InChI	1/C24H25BrN8O3S/c1-24(2,3)36-23(35)32-11-15(10-19(32)20(34)27-14-6-4-13(25)5-7-14)33-12-18(30-31-33)16-8-9-17-21(28-16)37-22(26)29-17/h4-9,12,15,19H,10-11H2,1-3H3,(H2,26,29)(H,27,34)/f/h27H,26H2
InChI_3D	1S/C24H25BrN8O3S/c1-24(2,3)36-23(35)32-11-15(10-19(32)20(34)27-14-6-4-13(25)5-7-14)33-12-18(30-31-33)16-8-9-17-21(28-16)37-22(26)29-17/h4-9,12,15,19H,10-11H2,1-3H3,(H2,26,29)(H,27,34)/t15-,19-/m0/s1
AuxInfo	1/1/N:21,22,23,4,5,2,3,6,1,17,18,7,10,9,20,11,8,12,19,15,13,14,16,24,37,31,32,26,25,27,28,30,29,33,34,35,36/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d7s11;d8;;;;;;s15s17;s17s18;;;;s21s22s23;s8d14;d11s13;s12;d27;s7s20s28;s16s18s19;s14;s9s15;d15;d16;s16s24;s13s14;s10;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s31;s32;/rC:.868,-.4978,0;-4.7806,9.4158,0;-3.0838,9.0535,0;-4.5707,10.3988,0;-2.874,10.0366,0;;-.9763,2.4972,0;1.736,-.0012,0;-4.0361,8.7481,0;-3.6163,10.7142,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-3.5023,7.1004,0;-5.2579,4.2721,0;-2.8731,5.2855,0;-3.5333,3.804,0;-3.8677,5.3889,0;-2.6664,4.3056,0;-7.5273,2.9121,0;-6.3436,2.1383,0;-6.7535,4.0958,0;-6.5486,3.117,0;2.6938,-.3125,0;.868,1.5138,0;-1.7817,1.0944,0;-2.4549,1.836,0;-1.9544,2.707,0;-4.2791,4.4771,0;4.2858,.5024,0;-4.2449,7.7702,0;-2.551,7.4085,0;-5.9248,5.0173,0;-5.5698,3.322,0;2.6938,1.3169,0;-3.4076,11.6922,0;.8677,-.9978,0;-5.256,9.261,0;-2.7131,8.7181,0;-4.943,10.7326,0;-2.3978,10.1893,0;-.4327,-.2506,0;-.6051,2.8323,0;-2.3758,5.3375,0;-2.8733,5.7855,0;-3.905,3.4696,0;-3.2393,3.3996,0;-4.3428,5.5448,0;-2.1907,4.4598,0;-7.6298,3.4015,0;-7.4249,2.4227,0;-8.0167,2.8096,0;-6.833,2.0358,0;-5.8542,2.2408,0;-6.2411,1.6489,0;-6.2641,4.1983,0;-7.2429,3.9933,0;-6.856,4.5852,0;4.5358,.9354,0;4.5358,.0694,0;-4.7205,7.6161,0;
Duplicates	CHEMBL5196374
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196374.sdf