CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192428_p7 (2534804)

Formula C₂₄H₃₄N₈O₅S

MW 546.64

InChIKey WVRXJKSKZGOVHR-ZJAPBCHFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.07

logP -1.7153

PSA 235.01

MR 141.488

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.7532

PM7_Total_Energy_ev -6533.85121

PM7_Electronic_Energy_ev -66719.77765

PM7_Dipole_Debye 7.79959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.404

PM7_LUMO_Energy_ev -5.781

PM7_COSMO_Area_square_ang 493.39

PM7_COSMO_Volue_cubic_ang 621.06

PM7_Electron_Affinity_ev 5.781

PM7_Ionization_Energy_ev 13.404

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -9.5925

PM7_Electronigativity_ev 9.5925

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 12.070845631641086

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R},5~{S})-5-azaniumyl-2,3-dihydroxy-4-[2-[4-[3-oxo-3-[[2-oxo-2-[(5-phenylthiazol-2-yl)amino]ethyl]amino]propyl]triazol-1-yl]ethoxy]cyclohexyl]ammonium

SMILES c1ccc(cc1)c2cnc(s2)NC(=O)CNC(=O)CCc3cn(nn3)CCOC4C(CC(C(C4O)O)[NH3+])[NH3+]

Canonical_SMILES O=C(CCc1nnn(c1)CCO[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+])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)/p+2/fC24H34N8O5S/h25-27,29H/q+2

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)/p+2/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:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;/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;14.5774,3.2421,0;14.7275,4.2308,0;13.6483,2.8723,0;13.9404,4.8561,0;12.8612,3.4976,0;13.0033,4.4926,0;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;15.6754,3.9123,0;12.3394,1.7106,0;2.2646,1.2597,0;4.3767,2.853,0;3.8437,4.501,0;1.7315,2.9076,0;15.2526,6.0139,0;12.6567,6.208,0;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;14.6779,2.7523,0;15.0773,3.255,0;14.9662,4.6701,0;13.9106,2.4467,0;13.6806,5.2833,0;12.6238,3.0576,0;12.5035,4.4782,0;6.6427,3.9707,0;6.335,4.9221,0;5.3835,4.6144,0;5.6913,3.6629,0;3.5791,2.0695,0;3.2714,3.021,0;10.1684,4.9114,0;9.8554,3.9616,0;10.8052,3.6487,0;11.1182,4.5984,0;15.5161,3.4383,0;15.8347,4.3862,0;12.0075,2.0846,0;12.6714,1.3367,0;2.6357,.9246,0;4.7478,2.518,0;15.1536,6.504,0;12.1827,6.3673,0;16.1494,3.753,0;11.9655,1.3787,0;

Duplicates CHEMBL5192428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p7.sdf

Formula	C₂₄H₃₄N₈O₅S
MW	546.64
InChIKey	WVRXJKSKZGOVHR-ZJAPBCHFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.07
logP	-1.7153
PSA	235.01
MR	141.488
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.7532
PM7_Total_Energy_ev	-6533.85121
PM7_Electronic_Energy_ev	-66719.77765
PM7_Dipole_Debye	7.79959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.404
PM7_LUMO_Energy_ev	-5.781
PM7_COSMO_Area_square_ang	493.39
PM7_COSMO_Volue_cubic_ang	621.06
PM7_Electron_Affinity_ev	5.781
PM7_Ionization_Energy_ev	13.404
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-9.5925
PM7_Electronigativity_ev	9.5925
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	12.070845631641086
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S})-5-azaniumyl-2,3-dihydroxy-4-[2-[4-[3-oxo-3-[[2-oxo-2-[(5-phenylthiazol-2-yl)amino]ethyl]amino]propyl]triazol-1-yl]ethoxy]cyclohexyl]ammonium
SMILES	c1ccc(cc1)c2cnc(s2)NC(=O)CNC(=O)CCc3cn(nn3)CCOC4C(CC(C(C4O)O)[NH3+])[NH3+]
Canonical_SMILES	O=C(CCc1nnn(c1)CCO[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+])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)/p+2/fC24H34N8O5S/h25-27,29H/q+2
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)/p+2/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:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;/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;14.5774,3.2421,0;14.7275,4.2308,0;13.6483,2.8723,0;13.9404,4.8561,0;12.8612,3.4976,0;13.0033,4.4926,0;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;15.6754,3.9123,0;12.3394,1.7106,0;2.2646,1.2597,0;4.3767,2.853,0;3.8437,4.501,0;1.7315,2.9076,0;15.2526,6.0139,0;12.6567,6.208,0;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;14.6779,2.7523,0;15.0773,3.255,0;14.9662,4.6701,0;13.9106,2.4467,0;13.6806,5.2833,0;12.6238,3.0576,0;12.5035,4.4782,0;6.6427,3.9707,0;6.335,4.9221,0;5.3835,4.6144,0;5.6913,3.6629,0;3.5791,2.0695,0;3.2714,3.021,0;10.1684,4.9114,0;9.8554,3.9616,0;10.8052,3.6487,0;11.1182,4.5984,0;15.5161,3.4383,0;15.8347,4.3862,0;12.0075,2.0846,0;12.6714,1.3367,0;2.6357,.9246,0;4.7478,2.518,0;15.1536,6.504,0;12.1827,6.3673,0;16.1494,3.753,0;11.9655,1.3787,0;
Duplicates	CHEMBL5192428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192428_p7.sdf