CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198942_p7 (2541895)

Formula C₂₇H₃₄N₈O₄

MW 534.62

InChIKey HYFSECNGHSYEPK-CIMXSZMMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.67

logP -0.7531

PSA 182.6

MR 145.342

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 295.72753

PM7_Total_Energy_ev -6429.31058

PM7_Electronic_Energy_ev -69499.29298

PM7_Dipole_Debye 8.40412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.818

PM7_LUMO_Energy_ev -5.787

PM7_COSMO_Area_square_ang 457.84

PM7_COSMO_Volue_cubic_ang 632.54

PM7_Electron_Affinity_ev 5.787

PM7_Ionization_Energy_ev 13.818

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -9.8025

PM7_Electronigativity_ev 9.8025

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 11.964762327231977

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[2-[4-[[4-(3-benzamidophenyl)imidazol-1-yl]methyl]triazol-1-yl]ethoxy]-3,4-dihydroxy-cyclohexyl]ammonium

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)Cc4cn(nn4)CCOC5C(CC(C(C5O)O)[NH3+])[NH3+]

Canonical_SMILES O[C@H]1[C@H](OCCn2nnc(c2)Cn2cnc(c2)c2cccc(c2)NC(=O)c2ccccc2)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]

InChI 1/C27H32N8O4/c28-21-12-22(29)26(25(37)24(21)36)39-10-9-35-14-20(32-33-35)13-34-15-23(30-16-34)18-7-4-8-19(11-18)31-27(38)17-5-2-1-3-6-17/h1-8,11,14-16,21-22,24-26,36-37H,9-10,12-13,28-29H2,(H,31,38)/p+2/fC27H34N8O4/h28-29,31H/q+2

InChI_3D 1S/C27H32N8O4/c28-21-12-22(29)26(25(37)24(21)36)39-10-9-35-14-20(32-33-35)13-34-15-23(30-16-34)18-7-4-8-19(11-18)31-27(38)17-5-2-1-3-6-17/h1-8,11,14-16,21-22,24-26,36-37H,9-10,12-13,28-29H2,(H,31,38)/p+2/t21-,22+,24+,25-,26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,26,27,9,19,25,11,10,12,14,13,15,17,20,21,16,22,24,23,18,33,34,28,35,29,30,31,32,37,38,36,39/E:(2,3)(5,6)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;d6s7;d8s9;d10s13;d11;s14;;s19;s19;s20;s21;s22s23;s17;;s26;d12s16;s17;d29;s10s12s25;s11s26s30;s20;s21;s15s18;d18;s22;s24;s23s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s33;s33;s34;s34;s35;s37;s38;s33;s34;/rC:-6.4537,-2.8553,0;-5.8684,-2.0445,0;-6.0495,-3.77,0;-.4635,-3.4857,0;.1219,-2.6748,0;-4.8687,-2.1495,0;-5.0498,-3.875,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-4.4543,-3.0652,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-3.4598,-3.1696,0;-3.2842,9.5153,0;-2.3903,9.9638,0;-3.3485,8.5174,0;-1.5523,9.4086,0;-2.5105,7.9622,0;-1.6082,8.405,0;.8057,1.5907,0;-.2931,4.9381,0;-.8844,5.7445,0;1.3079,-.9519,0;1.6127,3.1817,0;1.3028,4.1341,0;.8072,.5907,0;.2982,4.1316,0;-3.4334,11.3689,0;-4.0486,6.9135,0;-2.8721,-2.3605,0;-3.0529,-4.0831,0;-.857,11.0145,0;.1303,8.6058,0;-1.4757,6.5509,0;-6.951,-2.8031,0;-6.0725,-1.5881,0;-6.3439,-4.1741,0;-.2594,-3.9421,0;.6191,-2.727,0;-4.576,-1.744,0;-4.8477,-4.3323,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;-.48,3.0222,0;2.0953,.1539,0;-3.781,9.4594,0;-3.4264,9.9947,0;-2.0463,10.3266,0;-3.8344,8.6352,0;-1.0657,9.2936,0;-2.8556,7.6004,0;-1.4673,7.9253,0;1.3057,1.5915,0;.3057,1.5899,0;.1101,5.2337,0;-.6963,4.6424,0;-1.2876,5.4488,0;-.4812,6.0402,0;-3.8349,11.0709,0;-3.0319,11.667,0;-3.5903,6.7135,0;-4.5068,7.1135,0;-3.0755,-1.9038,0;-.3603,11.0719,0;.4283,8.2043,0;-3.7314,11.7704,0;-4.2486,6.4552,0;

Duplicates CHEMBL5198942_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198942_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198942_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198942_p7.sdf

Formula	C₂₇H₃₄N₈O₄
MW	534.62
InChIKey	HYFSECNGHSYEPK-CIMXSZMMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.67
logP	-0.7531
PSA	182.6
MR	145.342
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	295.72753
PM7_Total_Energy_ev	-6429.31058
PM7_Electronic_Energy_ev	-69499.29298
PM7_Dipole_Debye	8.40412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.818
PM7_LUMO_Energy_ev	-5.787
PM7_COSMO_Area_square_ang	457.84
PM7_COSMO_Volue_cubic_ang	632.54
PM7_Electron_Affinity_ev	5.787
PM7_Ionization_Energy_ev	13.818
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-9.8025
PM7_Electronigativity_ev	9.8025
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	11.964762327231977
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[2-[4-[[4-(3-benzamidophenyl)imidazol-1-yl]methyl]triazol-1-yl]ethoxy]-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)Cc4cn(nn4)CCOC5C(CC(C(C5O)O)[NH3+])[NH3+]
Canonical_SMILES	O[C@H]1[C@H](OCCn2nnc(c2)Cn2cnc(c2)c2cccc(c2)NC(=O)c2ccccc2)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]
InChI	1/C27H32N8O4/c28-21-12-22(29)26(25(37)24(21)36)39-10-9-35-14-20(32-33-35)13-34-15-23(30-16-34)18-7-4-8-19(11-18)31-27(38)17-5-2-1-3-6-17/h1-8,11,14-16,21-22,24-26,36-37H,9-10,12-13,28-29H2,(H,31,38)/p+2/fC27H34N8O4/h28-29,31H/q+2
InChI_3D	1S/C27H32N8O4/c28-21-12-22(29)26(25(37)24(21)36)39-10-9-35-14-20(32-33-35)13-34-15-23(30-16-34)18-7-4-8-19(11-18)31-27(38)17-5-2-1-3-6-17/h1-8,11,14-16,21-22,24-26,36-37H,9-10,12-13,28-29H2,(H,31,38)/p+2/t21-,22+,24+,25-,26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,26,27,9,19,25,11,10,12,14,13,15,17,20,21,16,22,24,23,18,33,34,28,35,29,30,31,32,37,38,36,39/E:(2,3)(5,6)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;d6s7;d8s9;d10s13;d11;s14;;s19;s19;s20;s21;s22s23;s17;;s26;d12s16;s17;d29;s10s12s25;s11s26s30;s20;s21;s15s18;d18;s22;s24;s23s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s33;s33;s34;s34;s35;s37;s38;s33;s34;/rC:-6.4537,-2.8553,0;-5.8684,-2.0445,0;-6.0495,-3.77,0;-.4635,-3.4857,0;.1219,-2.6748,0;-4.8687,-2.1495,0;-5.0498,-3.875,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-4.4543,-3.0652,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-3.4598,-3.1696,0;-3.2842,9.5153,0;-2.3903,9.9638,0;-3.3485,8.5174,0;-1.5523,9.4086,0;-2.5105,7.9622,0;-1.6082,8.405,0;.8057,1.5907,0;-.2931,4.9381,0;-.8844,5.7445,0;1.3079,-.9519,0;1.6127,3.1817,0;1.3028,4.1341,0;.8072,.5907,0;.2982,4.1316,0;-3.4334,11.3689,0;-4.0486,6.9135,0;-2.8721,-2.3605,0;-3.0529,-4.0831,0;-.857,11.0145,0;.1303,8.6058,0;-1.4757,6.5509,0;-6.951,-2.8031,0;-6.0725,-1.5881,0;-6.3439,-4.1741,0;-.2594,-3.9421,0;.6191,-2.727,0;-4.576,-1.744,0;-4.8477,-4.3323,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;-.48,3.0222,0;2.0953,.1539,0;-3.781,9.4594,0;-3.4264,9.9947,0;-2.0463,10.3266,0;-3.8344,8.6352,0;-1.0657,9.2936,0;-2.8556,7.6004,0;-1.4673,7.9253,0;1.3057,1.5915,0;.3057,1.5899,0;.1101,5.2337,0;-.6963,4.6424,0;-1.2876,5.4488,0;-.4812,6.0402,0;-3.8349,11.0709,0;-3.0319,11.667,0;-3.5903,6.7135,0;-4.5068,7.1135,0;-3.0755,-1.9038,0;-.3603,11.0719,0;.4283,8.2043,0;-3.7314,11.7704,0;-4.2486,6.4552,0;
Duplicates	CHEMBL5198942_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198942_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198942_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198942_p7.sdf