CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193142 (2535610)

Formula C₂₀H₂₃N₃O

MW 321.42

InChIKey RPTFFNCNHDUOMB-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 -3.55735

PM7_Total_Energy_ev -3621.58695

PM7_Electronic_Energy_ev -29225.85236

PM7_Dipole_Debye 3.59744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 338.39

PM7_COSMO_Volue_cubic_ang 390.83

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.5749049135577797

OPENEYE_Name ~{N}-(2-adamantyl)-4-(3-pyridyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cnc1)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES O=C(c1[nH]cc(c1)c1cccnc1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

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

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

AuxInfo 1/1/N:1,2,4,11,12,13,14,15,3,5,6,16,17,7,18,19,8,9,20,10,21,22,23,24/E:(5,6,7,8)(12,13)(15,16)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2d5;s3d6s7;d3;s9;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;d4s5;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;;2.6478,.4034,0;-.8675,1.5027,0;.8675,1.5027,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;3.3148,-.3416,0;4.3093,-.2369,0;8.7551,3.3146,0;8.5308,1.2674,0;7.184,2.4899,0;7.922,1.6369,0;6.6884,2.7888,0;8.296,2.3111,0;7.731,2.6185,0;7.5262,.6991,0;6.2109,1.899,0;6.4562,.8599,0;0,2.0104,0;2.8173,-1.2096,0;4.7159,.6767,0;4.8972,-1.0459,0;-1.3001,.2469,0;0,-.5,0;2.7525,.8923,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4627,-1.3341,0;9.2532,3.2712,0;8.629,3.7985,0;8.7333,.8102,0;9.0056,1.4243,0;7.4005,2.9406,0;6.8135,2.8258,0;8.296,1.305,0;8.3563,1.8847,0;6.8228,3.2704,0;6.2245,2.9753,0;8.7933,2.2592,0;7.6231,3.1067,0;7.6171,.2074,0;5.7151,1.964,0;6.4452,.36,0;3.0213,-1.6661,0;4.4219,1.0811,0;

Duplicates CHEMBL5193142

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193142.sdf

Formula	C₂₀H₂₃N₃O
MW	321.42
InChIKey	RPTFFNCNHDUOMB-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	-3.55735
PM7_Total_Energy_ev	-3621.58695
PM7_Electronic_Energy_ev	-29225.85236
PM7_Dipole_Debye	3.59744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	338.39
PM7_COSMO_Volue_cubic_ang	390.83
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.5749049135577797
OPENEYE_Name	~{N}-(2-adamantyl)-4-(3-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cnc1)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	O=C(c1[nH]cc(c1)c1cccnc1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C20H23N3O/c24-20(18-9-17(11-22-18)14-2-1-3-21-10-14)23-19-15-5-12-4-13(7-15)8-16(19)6-12/h1-3,9-13,15-16,19,22H,4-8H2,(H,23,24)/f/h23H
InChI_3D	1S/C20H23N3O/c24-20(18-9-17(11-22-18)14-2-1-3-21-10-14)23-19-15-5-12-4-13(7-15)8-16(19)6-12/h1-3,9-13,15-16,19,22H,4-8H2,(H,23,24)/t12-,13+,15-,16+,19-
AuxInfo	1/1/N:1,2,4,11,12,13,14,15,3,5,6,16,17,7,18,19,8,9,20,10,21,22,23,24/E:(5,6,7,8)(12,13)(15,16)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2d5;s3d6s7;d3;s9;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;d4s5;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;;2.6478,.4034,0;-.8675,1.5027,0;.8675,1.5027,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;3.3148,-.3416,0;4.3093,-.2369,0;8.7551,3.3146,0;8.5308,1.2674,0;7.184,2.4899,0;7.922,1.6369,0;6.6884,2.7888,0;8.296,2.3111,0;7.731,2.6185,0;7.5262,.6991,0;6.2109,1.899,0;6.4562,.8599,0;0,2.0104,0;2.8173,-1.2096,0;4.7159,.6767,0;4.8972,-1.0459,0;-1.3001,.2469,0;0,-.5,0;2.7525,.8923,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4627,-1.3341,0;9.2532,3.2712,0;8.629,3.7985,0;8.7333,.8102,0;9.0056,1.4243,0;7.4005,2.9406,0;6.8135,2.8258,0;8.296,1.305,0;8.3563,1.8847,0;6.8228,3.2704,0;6.2245,2.9753,0;8.7933,2.2592,0;7.6231,3.1067,0;7.6171,.2074,0;5.7151,1.964,0;6.4452,.36,0;3.0213,-1.6661,0;4.4219,1.0811,0;
Duplicates	CHEMBL5193142
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193142.sdf