CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187983_p7 (2529925)

Formula C₂₀H₂₃ClN₇O

MW 412.9

InChIKey MOWCUCXGYVJUHU-JASZFNJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

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 1.77

logP 2.6684

PSA 82.07

MR 112.892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.18177

PM7_Total_Energy_ev -4621.79963

PM7_Electronic_Energy_ev -37188.70039

PM7_Dipole_Debye 7.99526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.059

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 433.53

PM7_COSMO_Volue_cubic_ang 493.47

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 12.059

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 7.262906035502959

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

SMILES c1cc(ccc1Cn2cc(cn2)C[NH+]3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl

Canonical_SMILES Clc1ccc(cc1)Cn1ncc(c1)C[N@@H+]1C[C@@H](C1)NC(=O)c1nnn(c1)C1CC1

InChI 1/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)/p+1/fC20H23ClN7O/h23,26H/q+1

InChI_3D 1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)/p+1

AuxInfo 1/1/N:1,2,3,4,13,14,5,20,19,6,15,16,7,8,9,10,18,17,11,12,29,21,27,22,23,26,25,24,28/E:(1,2)(3,4)(5,6)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+NOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s5d6;s3d4;d7;s11;;s13;;;s13s14;s15s16;s8;s9;d5;s11;d22;s7s17s23;s6s19s21;s15s16s20;s12s18;d12;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;s26;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;-.3065,.9518,0;1.0015,0,0;-5.0136,-5.7365,0;3.2163,1.5672,0;;5.1292,2.1857,0;-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;6.0806,2.4934,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.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 CHEMBL5187983_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p7.sdf

Formula	C₂₀H₂₃ClN₇O
MW	412.9
InChIKey	MOWCUCXGYVJUHU-JASZFNJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
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	1.77
logP	2.6684
PSA	82.07
MR	112.892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.18177
PM7_Total_Energy_ev	-4621.79963
PM7_Electronic_Energy_ev	-37188.70039
PM7_Dipole_Debye	7.99526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.059
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	433.53
PM7_COSMO_Volue_cubic_ang	493.47
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	12.059
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	7.262906035502959
OPENEYE_Name	~{N}-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-1-ium-3-yl]-1-cyclopropyl-triazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(cn2)C[NH+]3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl
Canonical_SMILES	Clc1ccc(cc1)Cn1ncc(c1)C[N@@H+]1C[C@@H](C1)NC(=O)c1nnn(c1)C1CC1
InChI	1/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)/p+1/fC20H23ClN7O/h23,26H/q+1
InChI_3D	1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)/p+1
AuxInfo	1/1/N:1,2,3,4,13,14,5,20,19,6,15,16,7,8,9,10,18,17,11,12,29,21,27,22,23,26,25,24,28/E:(1,2)(3,4)(5,6)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+NOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s5d6;s3d4;d7;s11;;s13;;;s13s14;s15s16;s8;s9;d5;s11;d22;s7s17s23;s6s19s21;s15s16s20;s12s18;d12;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;s26;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;-.3065,.9518,0;1.0015,0,0;-5.0136,-5.7365,0;3.2163,1.5672,0;;5.1292,2.1857,0;-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;6.0806,2.4934,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.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	CHEMBL5187983_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p7.sdf