CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192428_p0 (2534803)

Formula C₂₄H₃₂N₈O₅S

MW 544.63

InChIKey WVRXJKSKZGOVHR-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.07

logP 1.1189

PSA 231.77

MR 138.973

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.57996

PM7_Total_Energy_ev -6521.43038

PM7_Electronic_Energy_ev -67532.44978

PM7_Dipole_Debye 5.38222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 462.51

PM7_COSMO_Volue_cubic_ang 627.79

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.3104293072936417

OPENEYE_Name 3-[1-[2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]ethyl]triazol-4-yl]-~{N}-[2-oxo-2-[(5-phenylthiazol-2-yl)amino]ethyl]propanamide

SMILES c1ccc(cc1)c2cnc(s2)NC(=O)CNC(=O)CCc3cn(nn3)CCOC4C(CC(C(C4O)O)N)N

Canonical_SMILES O=C(CCc1nnn(c1)CCO[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)NCC(=O)Nc1ncc(s1)c1ccccc1

InChI 1/C24H32N8O5S/c25-16-10-17(26)23(22(36)21(16)35)37-9-8-32-13-15(30-31-32)6-7-19(33)27-12-20(34)29-24-28-11-18(38-24)14-4-2-1-3-5-14/h1-5,11,13,16-17,21-23,35-36H,6-10,12,25-26H2,(H,27,33)(H,28,29,34)/f/h27,29H

InChI_3D 1S/C24H32N8O5S/c25-16-10-17(26)23(22(36)21(16)35)37-9-8-32-13-15(30-31-32)6-7-19(33)27-12-20(34)29-24-28-11-18(38-24)14-4-2-1-3-5-14/h1-5,11,13,16-17,21-23,35-36H,6-10,12,25-26H2,(H,27,33)(H,28,29,34)/t16-,17+,21+,22-,23-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,20,21,23,24,14,6,22,7,8,10,15,16,9,12,13,17,19,18,11,29,30,32,25,31,26,27,28,33,34,35,36,37,38/E:(2,3)(4,5)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;d7;;;;;s14;s14;s15;s16;s17s18;s10;s12s20;s13;;s23;s6d11;s10;d26;s7s23s27;s15;s16;s11s13;s12s22;d12;d13;s17;s19;s18s24;s9s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s31;s32;s35;s36;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;8.2493,4.1664,0;-1.2577,1.2606,0;-.3065,.9519,0;7.4403,4.7542,0;1.3131,.9519,0;4.5859,3.8309,0;2.4738,2.2375,0;15.2897,3.0074,0;15.4398,3.9961,0;14.3606,2.6376,0;14.6527,4.6213,0;13.5735,3.2628,0;13.7156,4.2579,0;6.4888,4.4464,0;5.5374,4.1387,0;3.4252,2.5453,0;10.0119,4.4365,0;10.9617,4.1235,0;1.0014,0,0;7.7523,5.7058,0;8.7539,5.7056,0;9.0622,4.7495,0;17.0986,3.4386,0;13.0518,1.4759,0;2.2646,1.2597,0;4.3767,2.853,0;3.8437,4.501,0;1.7315,2.9076,0;15.965,5.7792,0;13.369,5.9732,0;11.9114,3.8106,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;8.2477,3.6664,0;15.3902,2.5176,0;15.7896,3.0203,0;15.6785,4.4354,0;14.6229,2.2119,0;14.3929,5.0485,0;13.3361,2.8228,0;13.2158,4.2435,0;6.6427,3.9707,0;6.335,4.9221,0;5.3835,4.6144,0;5.6913,3.6629,0;3.2714,3.021,0;3.5791,2.0695,0;10.1684,4.9114,0;9.8554,3.9616,0;10.8052,3.6487,0;11.1182,4.5984,0;17.1977,2.9485,0;17.4736,3.7694,0;12.5774,1.6338,0;13.1522,.9861,0;2.6357,.9246,0;4.7478,2.518,0;15.8659,6.2693,0;12.8951,6.1325,0;

Duplicates CHEMBL5192428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p0.sdf

Formula	C₂₄H₃₂N₈O₅S
MW	544.63
InChIKey	WVRXJKSKZGOVHR-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.07
logP	1.1189
PSA	231.77
MR	138.973
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.57996
PM7_Total_Energy_ev	-6521.43038
PM7_Electronic_Energy_ev	-67532.44978
PM7_Dipole_Debye	5.38222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	462.51
PM7_COSMO_Volue_cubic_ang	627.79
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.3104293072936417
OPENEYE_Name	3-[1-[2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]ethyl]triazol-4-yl]-~{N}-[2-oxo-2-[(5-phenylthiazol-2-yl)amino]ethyl]propanamide
SMILES	c1ccc(cc1)c2cnc(s2)NC(=O)CNC(=O)CCc3cn(nn3)CCOC4C(CC(C(C4O)O)N)N
Canonical_SMILES	O=C(CCc1nnn(c1)CCO[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)NCC(=O)Nc1ncc(s1)c1ccccc1
InChI	1/C24H32N8O5S/c25-16-10-17(26)23(22(36)21(16)35)37-9-8-32-13-15(30-31-32)6-7-19(33)27-12-20(34)29-24-28-11-18(38-24)14-4-2-1-3-5-14/h1-5,11,13,16-17,21-23,35-36H,6-10,12,25-26H2,(H,27,33)(H,28,29,34)/f/h27,29H
InChI_3D	1S/C24H32N8O5S/c25-16-10-17(26)23(22(36)21(16)35)37-9-8-32-13-15(30-31-32)6-7-19(33)27-12-20(34)29-24-28-11-18(38-24)14-4-2-1-3-5-14/h1-5,11,13,16-17,21-23,35-36H,6-10,12,25-26H2,(H,27,33)(H,28,29,34)/t16-,17+,21+,22-,23-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,20,21,23,24,14,6,22,7,8,10,15,16,9,12,13,17,19,18,11,29,30,32,25,31,26,27,28,33,34,35,36,37,38/E:(2,3)(4,5)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;d7;;;;;s14;s14;s15;s16;s17s18;s10;s12s20;s13;;s23;s6d11;s10;d26;s7s23s27;s15;s16;s11s13;s12s22;d12;d13;s17;s19;s18s24;s9s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s31;s32;s35;s36;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;8.2493,4.1664,0;-1.2577,1.2606,0;-.3065,.9519,0;7.4403,4.7542,0;1.3131,.9519,0;4.5859,3.8309,0;2.4738,2.2375,0;15.2897,3.0074,0;15.4398,3.9961,0;14.3606,2.6376,0;14.6527,4.6213,0;13.5735,3.2628,0;13.7156,4.2579,0;6.4888,4.4464,0;5.5374,4.1387,0;3.4252,2.5453,0;10.0119,4.4365,0;10.9617,4.1235,0;1.0014,0,0;7.7523,5.7058,0;8.7539,5.7056,0;9.0622,4.7495,0;17.0986,3.4386,0;13.0518,1.4759,0;2.2646,1.2597,0;4.3767,2.853,0;3.8437,4.501,0;1.7315,2.9076,0;15.965,5.7792,0;13.369,5.9732,0;11.9114,3.8106,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;8.2477,3.6664,0;15.3902,2.5176,0;15.7896,3.0203,0;15.6785,4.4354,0;14.6229,2.2119,0;14.3929,5.0485,0;13.3361,2.8228,0;13.2158,4.2435,0;6.6427,3.9707,0;6.335,4.9221,0;5.3835,4.6144,0;5.6913,3.6629,0;3.2714,3.021,0;3.5791,2.0695,0;10.1684,4.9114,0;9.8554,3.9616,0;10.8052,3.6487,0;11.1182,4.5984,0;17.1977,2.9485,0;17.4736,3.7694,0;12.5774,1.6338,0;13.1522,.9861,0;2.6357,.9246,0;4.7478,2.518,0;15.8659,6.2693,0;12.8951,6.1325,0;
Duplicates	CHEMBL5192428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p0.sdf