CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185733_p7 (2527532)

Formula C₂₀H₃₀N₈O₃

MW 430.51

InChIKey NVMKZAOUINYKRM-ZOSBRZCSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.37

logP -1.915

PSA 179.52

MR 115.532

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.91647

PM7_Total_Energy_ev -5219.78653

PM7_Electronic_Energy_ev -51538.60728

PM7_Dipole_Debye 12.22611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.765

PM7_LUMO_Energy_ev -6.362

PM7_COSMO_Area_square_ang 377.19

PM7_COSMO_Volue_cubic_ang 513.55

PM7_Electron_Affinity_ev 6.362

PM7_Ionization_Energy_ev 13.765

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -10.0635

PM7_Electronigativity_ev 10.0635

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 13.680134033499932

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

SMILES c1cc(cc(c1)N)c2cn(cn2)Cc3cn(nn3)CCOC4C(CC(C(C4O)O)[NH3+])[NH3+]

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

InChI 1/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2/p+2/fC20H30N8O3/h22-23H/q+2

InChI_3D 1S/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2/p+2/t15-,16+,18+,19-,20-/m1/s1

AuxInfo 1/1/N:1,2,3,19,20,4,12,18,6,5,7,8,9,11,13,14,10,15,17,16,26,27,28,21,22,23,24,25,29,30,31/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s8;d6;;s12;s12;s13;s14;s15s16;s11;;s19;d7s10;s11;d22;s5s7s18;s6s19s23;s9;s13;s14;s15;s17;s16s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s27;s28;s28;s29;s30;s27;s28;/rC:-.4635,-3.4857,0;.1219,-2.6748,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-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;-2.8721,-2.3605,0;-3.4334,11.3689,0;-4.0486,6.9135,0;-.857,11.0145,0;.1303,8.6058,0;-1.4757,6.5509,0;-.2594,-3.9421,0;.6191,-2.727,0;-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;-3.1659,-2.7651,0;-3.0755,-1.9038,0;-3.8349,11.0709,0;-3.0319,11.667,0;-3.5903,6.7135,0;-4.5068,7.1135,0;-.3603,11.0719,0;.4283,8.2043,0;-3.7314,11.7704,0;-4.2486,6.4552,0;

Duplicates CHEMBL5185733_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p7.sdf

Formula	C₂₀H₃₀N₈O₃
MW	430.51
InChIKey	NVMKZAOUINYKRM-ZOSBRZCSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.37
logP	-1.915
PSA	179.52
MR	115.532
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.91647
PM7_Total_Energy_ev	-5219.78653
PM7_Electronic_Energy_ev	-51538.60728
PM7_Dipole_Debye	12.22611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.765
PM7_LUMO_Energy_ev	-6.362
PM7_COSMO_Area_square_ang	377.19
PM7_COSMO_Volue_cubic_ang	513.55
PM7_Electron_Affinity_ev	6.362
PM7_Ionization_Energy_ev	13.765
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-10.0635
PM7_Electronigativity_ev	10.0635
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	13.680134033499932
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[2-[4-[[4-(3-aminophenyl)imidazol-1-yl]methyl]triazol-1-yl]ethoxy]-5-azaniumyl-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	c1cc(cc(c1)N)c2cn(cn2)Cc3cn(nn3)CCOC4C(CC(C(C4O)O)[NH3+])[NH3+]
Canonical_SMILES	O[C@H]1[C@H](OCCn2nnc(c2)Cn2cnc(c2)c2cccc(c2)N)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]
InChI	1/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2/p+2/fC20H30N8O3/h22-23H/q+2
InChI_3D	1S/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2/p+2/t15-,16+,18+,19-,20-/m1/s1
AuxInfo	1/1/N:1,2,3,19,20,4,12,18,6,5,7,8,9,11,13,14,10,15,17,16,26,27,28,21,22,23,24,25,29,30,31/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s8;d6;;s12;s12;s13;s14;s15s16;s11;;s19;d7s10;s11;d22;s5s7s18;s6s19s23;s9;s13;s14;s15;s17;s16s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s27;s28;s28;s29;s30;s27;s28;/rC:-.4635,-3.4857,0;.1219,-2.6748,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-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;-2.8721,-2.3605,0;-3.4334,11.3689,0;-4.0486,6.9135,0;-.857,11.0145,0;.1303,8.6058,0;-1.4757,6.5509,0;-.2594,-3.9421,0;.6191,-2.727,0;-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;-3.1659,-2.7651,0;-3.0755,-1.9038,0;-3.8349,11.0709,0;-3.0319,11.667,0;-3.5903,6.7135,0;-4.5068,7.1135,0;-.3603,11.0719,0;.4283,8.2043,0;-3.7314,11.7704,0;-4.2486,6.4552,0;
Duplicates	CHEMBL5185733_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p7.sdf