CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197760_p7 (2540652)

Formula C₂₀H₂₄N₇O

MW 378.46

InChIKey SGVKMHGESLELKH-APZUAYCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.015

PSA 82.07

MR 107.882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 292.9916

PM7_Total_Energy_ev -4368.31354

PM7_Electronic_Energy_ev -35201.56628

PM7_Dipole_Debye 3.99509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.253

PM7_LUMO_Energy_ev -3.545

PM7_COSMO_Area_square_ang 414.24

PM7_COSMO_Volue_cubic_ang 471.26

PM7_Electron_Affinity_ev 3.545

PM7_Ionization_Energy_ev 12.253

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -7.899

PM7_Electronigativity_ev 7.899

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 7.1651585898024805

OPENEYE_Name ~{N}-[1-[(1-benzylpyrazol-4-yl)methyl]azetidin-1-ium-3-yl]-1-cyclopropyl-triazole-4-carboxamide

SMILES c1ccc(cc1)Cn2cc(cn2)C[NH+]3CC(C3)NC(=O)c4cn(nn4)C5CC5

Canonical_SMILES O=C(c1nnn(c1)C1CC1)N[C@@H]1C[N@@H+](C1)Cc1cnn(c1)Cc1ccccc1

InChI 1/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)/p+1/fC20H24N7O/h22,25H/q+1

InChI_3D 1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)/p+1

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,20,19,7,15,16,8,9,10,18,17,11,12,21,27,22,23,26,25,24,28/E:(2,3)(4,5)(6,7)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s6d7;d8;s11;;s13;;;s13s14;s15s16;s9;s10;d6;s11;d22;s8s17s23;s7s19s21;s15s16s20;s12s18;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;s26;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;-.3065,.9518,0;1.0015,0,0;-5.0136,-5.7365,0;3.2163,1.5672,0;;-4.0137,-5.7365,0;-3.4248,-4.9282,0;-6.1462,-7.9839,0;-7.072,-7.6058,0;-.8112,-2.8115,0;-2.2081,-3.0308,0;-6.2808,-6.9911,0;-1.3999,-3.6196,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;-3.7067,-6.6898,0;-4.5171,-7.2783,0;-5.3285,-6.686,0;1.3133,.9518,0;-1.6193,-2.2227,0;-2.4304,-5.0341,0;-3.8304,-4.0142,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;-.7821,1.1061,0;1.2949,-.4049,0;-5.3063,-5.3311,0;-6.2522,-8.4725,0;-5.6466,-8.0036,0;-7.4425,-7.2701,0;-7.3384,-8.0289,0;-.407,-3.1059,0;-.5167,-2.4073,0;-2.6122,-2.7364,0;-2.5025,-3.435,0;-6.5141,-6.5488,0;-.9958,-3.9141,0;2.4186,.7837,0;2.1109,1.7352,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.2277,-5.4911,0;-2.0234,-1.9283,0;

Duplicates CHEMBL5197760_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p7.sdf

Formula	C₂₀H₂₄N₇O
MW	378.46
InChIKey	SGVKMHGESLELKH-APZUAYCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.015
PSA	82.07
MR	107.882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	292.9916
PM7_Total_Energy_ev	-4368.31354
PM7_Electronic_Energy_ev	-35201.56628
PM7_Dipole_Debye	3.99509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.253
PM7_LUMO_Energy_ev	-3.545
PM7_COSMO_Area_square_ang	414.24
PM7_COSMO_Volue_cubic_ang	471.26
PM7_Electron_Affinity_ev	3.545
PM7_Ionization_Energy_ev	12.253
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-7.899
PM7_Electronigativity_ev	7.899
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	7.1651585898024805
OPENEYE_Name	~{N}-[1-[(1-benzylpyrazol-4-yl)methyl]azetidin-1-ium-3-yl]-1-cyclopropyl-triazole-4-carboxamide
SMILES	c1ccc(cc1)Cn2cc(cn2)C[NH+]3CC(C3)NC(=O)c4cn(nn4)C5CC5
Canonical_SMILES	O=C(c1nnn(c1)C1CC1)N[C@@H]1C[N@@H+](C1)Cc1cnn(c1)Cc1ccccc1
InChI	1/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)/p+1/fC20H24N7O/h22,25H/q+1
InChI_3D	1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)/p+1
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,20,19,7,15,16,8,9,10,18,17,11,12,21,27,22,23,26,25,24,28/E:(2,3)(4,5)(6,7)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s6d7;d8;s11;;s13;;;s13s14;s15s16;s9;s10;d6;s11;d22;s8s17s23;s7s19s21;s15s16s20;s12s18;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;s26;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;-.3065,.9518,0;1.0015,0,0;-5.0136,-5.7365,0;3.2163,1.5672,0;;-4.0137,-5.7365,0;-3.4248,-4.9282,0;-6.1462,-7.9839,0;-7.072,-7.6058,0;-.8112,-2.8115,0;-2.2081,-3.0308,0;-6.2808,-6.9911,0;-1.3999,-3.6196,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;-3.7067,-6.6898,0;-4.5171,-7.2783,0;-5.3285,-6.686,0;1.3133,.9518,0;-1.6193,-2.2227,0;-2.4304,-5.0341,0;-3.8304,-4.0142,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;-.7821,1.1061,0;1.2949,-.4049,0;-5.3063,-5.3311,0;-6.2522,-8.4725,0;-5.6466,-8.0036,0;-7.4425,-7.2701,0;-7.3384,-8.0289,0;-.407,-3.1059,0;-.5167,-2.4073,0;-2.6122,-2.7364,0;-2.5025,-3.435,0;-6.5141,-6.5488,0;-.9958,-3.9141,0;2.4186,.7837,0;2.1109,1.7352,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.2277,-5.4911,0;-2.0234,-1.9283,0;
Duplicates	CHEMBL5197760_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p7.sdf