CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187983_p0 (2529924)

Formula C₂₀H₂₂ClN₇O

MW 411.89

InChIKey MOWCUCXGYVJUHU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.4542

PSA 80.87

MR 111.929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.02432

PM7_Total_Energy_ev -4614.43788

PM7_Electronic_Energy_ev -36543.23934

PM7_Dipole_Debye 6.86562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 435.99

PM7_COSMO_Volue_cubic_ang 488.6

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.802259086778737

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

SMILES c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl

Canonical_SMILES Clc1ccc(cc1)Cn1ncc(c1)CN1CC(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)/f/h23H

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)

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:51nCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.0624,-1.701,0;3.2163,1.5672,0;;5.1292,2.1857,0;-5.3554,-2.4081,0;-4.3675,-2.2529,0;-8.4525,-2.4893,0;-8.8397,-1.5673,0;-1.0226,-2.6043,0;-2.1655,-1.7716,0;-7.8456,-1.6921,0;-2.0104,-2.7594,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;-5.8124,-3.2992,0;-6.8016,-3.1423,0;-6.9565,-2.1498,0;1.3133,.9518,0;-1.1777,-1.6165,0;-3.7392,-3.0309,0;-4.0079,-1.3198,0;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;-5.9827,-1.2074,0;-8.873,-2.7598,0;-8.1131,-2.8565,0;-8.8644,-1.0679,0;-9.3273,-1.6781,0;-.945,-3.0982,0;-.5286,-2.5267,0;-2.2431,-1.2777,0;-2.6594,-1.8492,0;-7.6978,-1.2144,0;-1.9328,-3.2534,0;2.4186,.7837,0;2.1109,1.7352,0;-.993,-.5138,0;-.1847,-1.1027,0;-3.919,-3.4975,0;

Duplicates CHEMBL5187983_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p0.sdf

Formula	C₂₀H₂₂ClN₇O
MW	411.89
InChIKey	MOWCUCXGYVJUHU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.4542
PSA	80.87
MR	111.929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.02432
PM7_Total_Energy_ev	-4614.43788
PM7_Electronic_Energy_ev	-36543.23934
PM7_Dipole_Debye	6.86562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	435.99
PM7_COSMO_Volue_cubic_ang	488.6
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.802259086778737
OPENEYE_Name	~{N}-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyl-triazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl
Canonical_SMILES	Clc1ccc(cc1)Cn1ncc(c1)CN1CC(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)/f/h23H
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)
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:51nCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.0624,-1.701,0;3.2163,1.5672,0;;5.1292,2.1857,0;-5.3554,-2.4081,0;-4.3675,-2.2529,0;-8.4525,-2.4893,0;-8.8397,-1.5673,0;-1.0226,-2.6043,0;-2.1655,-1.7716,0;-7.8456,-1.6921,0;-2.0104,-2.7594,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;-5.8124,-3.2992,0;-6.8016,-3.1423,0;-6.9565,-2.1498,0;1.3133,.9518,0;-1.1777,-1.6165,0;-3.7392,-3.0309,0;-4.0079,-1.3198,0;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;-5.9827,-1.2074,0;-8.873,-2.7598,0;-8.1131,-2.8565,0;-8.8644,-1.0679,0;-9.3273,-1.6781,0;-.945,-3.0982,0;-.5286,-2.5267,0;-2.2431,-1.2777,0;-2.6594,-1.8492,0;-7.6978,-1.2144,0;-1.9328,-3.2534,0;2.4186,.7837,0;2.1109,1.7352,0;-.993,-.5138,0;-.1847,-1.1027,0;-3.919,-3.4975,0;
Duplicates	CHEMBL5187983_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187983_p0.sdf