CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194839 (2537485)

Formula C₂₀H₂₃N₃O

MW 321.42

InChIKey VAGYTFOYLYZALZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.0221

PSA 57.78

MR 93.9409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.11449

PM7_Total_Energy_ev -3621.61057

PM7_Electronic_Energy_ev -29234.60379

PM7_Dipole_Debye 2.62638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 338.04

PM7_COSMO_Volue_cubic_ang 390.55

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.6172721603563476

OPENEYE_Name ~{N}-(2-adamantyl)-4-(4-pyridyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cnccc1c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES O=C(c1[nH]cc(c1)c1ccncc1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C20H23N3O/c24-20(18-10-17(11-22-18)14-1-3-21-4-2-14)23-19-15-6-12-5-13(8-15)9-16(19)7-12/h1-4,10-13,15-16,19,22H,5-9H2,(H,23,24)/f/h23H

InChI_3D 1S/C20H23N3O/c24-20(18-10-17(11-22-18)14-1-3-21-4-2-14)23-19-15-6-12-5-13(8-15)9-16(19)7-12/h1-4,10-13,15-16,19,22H,5-9H2,(H,23,24)/t12-,13+,15-,16+,19-

AuxInfo 1/1/N:1,2,4,5,11,12,13,14,15,3,6,16,17,7,18,19,8,9,20,10,21,22,23,24/E:(1,2)(3,4)(6,7,8,9)(12,13)(15,16)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;s3d6s7;d3;s9;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s4d5;s6s9;s10s20;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;.8109,-1.5877,0;-.8675,1.5027,0;.8675,1.5027,0;-.811,-1.5877,0;;0,-1,0;.5006,-2.5382,0;1.0897,-3.3463,0;6.3914,-5.4131,0;4.5075,-6.2451,0;4.8902,-4.4669,0;4.522,-5.5331,0;4.9004,-3.8884,0;5.2929,-5.5188,0;5.2757,-4.8759,0;3.5121,-5.6607,0;3.8911,-3.9211,0;3.115,-4.6543,0;0,2.0104,0;-.4998,-2.5429,0;2.084,-3.2402,0;.6844,-4.2605,0;-1.3001,.2469,0;1.3001,.2469,0;1.2865,-1.4332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2865,-1.4331,0;6.6034,-5.8659,0;6.7468,-5.0614,0;4.2134,-6.6495,0;4.8812,-6.5773,0;5.3887,-4.4284,0;4.9952,-3.978,0;4.4223,-6.0231,0;4.9542,-5.7847,0;5.3845,-3.7632,0;4.8293,-3.3934,0;5.4973,-5.9751,0;5.6441,-4.5377,0;3.1323,-5.9858,0;3.6988,-3.4595,0;2.6769,-4.8953,0;-.7926,-2.9482,0;2.2867,-2.7831,0;

Duplicates CHEMBL5194839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194839.sdf

Formula	C₂₀H₂₃N₃O
MW	321.42
InChIKey	VAGYTFOYLYZALZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.0221
PSA	57.78
MR	93.9409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.11449
PM7_Total_Energy_ev	-3621.61057
PM7_Electronic_Energy_ev	-29234.60379
PM7_Dipole_Debye	2.62638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	338.04
PM7_COSMO_Volue_cubic_ang	390.55
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.6172721603563476
OPENEYE_Name	~{N}-(2-adamantyl)-4-(4-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cnccc1c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	O=C(c1[nH]cc(c1)c1ccncc1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C20H23N3O/c24-20(18-10-17(11-22-18)14-1-3-21-4-2-14)23-19-15-6-12-5-13(8-15)9-16(19)7-12/h1-4,10-13,15-16,19,22H,5-9H2,(H,23,24)/f/h23H
InChI_3D	1S/C20H23N3O/c24-20(18-10-17(11-22-18)14-1-3-21-4-2-14)23-19-15-6-12-5-13(8-15)9-16(19)7-12/h1-4,10-13,15-16,19,22H,5-9H2,(H,23,24)/t12-,13+,15-,16+,19-
AuxInfo	1/1/N:1,2,4,5,11,12,13,14,15,3,6,16,17,7,18,19,8,9,20,10,21,22,23,24/E:(1,2)(3,4)(6,7,8,9)(12,13)(15,16)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;s3d6s7;d3;s9;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s4d5;s6s9;s10s20;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;.8109,-1.5877,0;-.8675,1.5027,0;.8675,1.5027,0;-.811,-1.5877,0;;0,-1,0;.5006,-2.5382,0;1.0897,-3.3463,0;6.3914,-5.4131,0;4.5075,-6.2451,0;4.8902,-4.4669,0;4.522,-5.5331,0;4.9004,-3.8884,0;5.2929,-5.5188,0;5.2757,-4.8759,0;3.5121,-5.6607,0;3.8911,-3.9211,0;3.115,-4.6543,0;0,2.0104,0;-.4998,-2.5429,0;2.084,-3.2402,0;.6844,-4.2605,0;-1.3001,.2469,0;1.3001,.2469,0;1.2865,-1.4332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2865,-1.4331,0;6.6034,-5.8659,0;6.7468,-5.0614,0;4.2134,-6.6495,0;4.8812,-6.5773,0;5.3887,-4.4284,0;4.9952,-3.978,0;4.4223,-6.0231,0;4.9542,-5.7847,0;5.3845,-3.7632,0;4.8293,-3.3934,0;5.4973,-5.9751,0;5.6441,-4.5377,0;3.1323,-5.9858,0;3.6988,-3.4595,0;2.6769,-4.8953,0;-.7926,-2.9482,0;2.2867,-2.7831,0;
Duplicates	CHEMBL5194839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194839.sdf