CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190544 (2532783)

Formula C₂₁H₂₅N₃O₂

MW 351.45

InChIKey KKSDEJGOXYQCID-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.0307

PSA 67.01

MR 100.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.65553

PM7_Total_Energy_ev -4066.55977

PM7_Electronic_Energy_ev -34080.78981

PM7_Dipole_Debye 1.11376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 367.27

PM7_COSMO_Volue_cubic_ang 421.71

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.451528019011853

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

SMILES c1cc(c(nc1)OC)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES COc1ncccc1c1cc([nH]c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C21H25N3O2/c1-26-21-17(3-2-4-22-21)16-10-18(23-11-16)20(25)24-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10-15,19,23H,5-9H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H25N3O2/c1-26-21-17(3-2-4-22-21)16-10-18(23-11-16)20(25)24-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10-15,19,23H,5-9H2,1H3,(H,24,25)/t12-,13+,14-,15+,19-

AuxInfo 1/1/N:21,1,2,4,11,12,13,14,15,3,5,16,17,18,19,7,6,8,20,10,9,22,23,24,25,26/E:(6,7,8,9)(12,13)(14,15)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;s3d5s6;d3;d6;s8;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;;d4s9;s5s8;s10s20;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s23;s24;/rC:-.8675,.4975,0;;2.6478,.4034,0;-.8675,1.5027,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;3.3148,-.3416,0;.8675,1.5027,0;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;1.7379,3.0001,0;0,2.0104,0;2.8173,-1.2096,0;4.7159,.6767,0;4.8972,-1.0459,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;2.7525,.8923,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.0213,-1.6661,0;4.4219,1.0811,0;

Duplicates CHEMBL5190544

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190544.sdf

Formula	C₂₁H₂₅N₃O₂
MW	351.45
InChIKey	KKSDEJGOXYQCID-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.0307
PSA	67.01
MR	100.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.65553
PM7_Total_Energy_ev	-4066.55977
PM7_Electronic_Energy_ev	-34080.78981
PM7_Dipole_Debye	1.11376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	367.27
PM7_COSMO_Volue_cubic_ang	421.71
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.451528019011853
OPENEYE_Name	~{N}-(2-adamantyl)-4-(2-methoxy-3-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(c(nc1)OC)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	COc1ncccc1c1cc([nH]c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C21H25N3O2/c1-26-21-17(3-2-4-22-21)16-10-18(23-11-16)20(25)24-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10-15,19,23H,5-9H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H25N3O2/c1-26-21-17(3-2-4-22-21)16-10-18(23-11-16)20(25)24-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10-15,19,23H,5-9H2,1H3,(H,24,25)/t12-,13+,14-,15+,19-
AuxInfo	1/1/N:21,1,2,4,11,12,13,14,15,3,5,16,17,18,19,7,6,8,20,10,9,22,23,24,25,26/E:(6,7,8,9)(12,13)(14,15)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;s3d5s6;d3;d6;s8;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;;d4s9;s5s8;s10s20;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s23;s24;/rC:-.8675,.4975,0;;2.6478,.4034,0;-.8675,1.5027,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;3.3148,-.3416,0;.8675,1.5027,0;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;1.7379,3.0001,0;0,2.0104,0;2.8173,-1.2096,0;4.7159,.6767,0;4.8972,-1.0459,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;2.7525,.8923,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.0213,-1.6661,0;4.4219,1.0811,0;
Duplicates	CHEMBL5190544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190544.sdf