CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185964 (2527784)

Formula C₂₀H₂₂FN₃O

MW 339.41

InChIKey ZDCMPZJOWWZCSF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

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 3.47

logP 4.1612

PSA 57.78

MR 93.8989

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.0697

PM7_Total_Energy_ev -4073.64675

PM7_Electronic_Energy_ev -31927.13751

PM7_Dipole_Debye 1.96336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 344.42

PM7_COSMO_Volue_cubic_ang 396.63

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.8712205469024474

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

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

Canonical_SMILES O=C(c1[nH]cc(c1)c1cccnc1F)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C20H22FN3O/c21-19-16(2-1-3-22-19)15-9-17(23-10-15)20(25)24-18-13-5-11-4-12(7-13)8-14(18)6-11/h1-3,9-14,18,23H,4-8H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H22FN3O/c21-19-16(2-1-3-22-19)15-9-17(23-10-15)20(25)24-18-13-5-11-4-12(7-13)8-14(18)6-11/h1-3,9-14,18,23H,4-8H2,(H,24,25)/t11-,12+,13-,14+,18-

AuxInfo 1/1/N:1,2,4,11,12,13,14,15,3,5,16,17,18,19,7,6,8,20,9,10,25,21,22,23,24/E:(5,6,7,8)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;s3d5s6;d3;d6;s8;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;d4s9;s5s8;s10s20;d10;s9;s1;s2;s3;s4;s5;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;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;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;3.0213,-1.6661,0;4.4219,1.0811,0;

Duplicates CHEMBL5185964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185964.sdf

Formula	C₂₀H₂₂FN₃O
MW	339.41
InChIKey	ZDCMPZJOWWZCSF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
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	3.47
logP	4.1612
PSA	57.78
MR	93.8989
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.0697
PM7_Total_Energy_ev	-4073.64675
PM7_Electronic_Energy_ev	-31927.13751
PM7_Dipole_Debye	1.96336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	344.42
PM7_COSMO_Volue_cubic_ang	396.63
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.8712205469024474
OPENEYE_Name	~{N}-(2-adamantyl)-4-(2-fluoro-3-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(c(nc1)F)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	O=C(c1[nH]cc(c1)c1cccnc1F)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C20H22FN3O/c21-19-16(2-1-3-22-19)15-9-17(23-10-15)20(25)24-18-13-5-11-4-12(7-13)8-14(18)6-11/h1-3,9-14,18,23H,4-8H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H22FN3O/c21-19-16(2-1-3-22-19)15-9-17(23-10-15)20(25)24-18-13-5-11-4-12(7-13)8-14(18)6-11/h1-3,9-14,18,23H,4-8H2,(H,24,25)/t11-,12+,13-,14+,18-
AuxInfo	1/1/N:1,2,4,11,12,13,14,15,3,5,16,17,18,19,7,6,8,20,9,10,25,21,22,23,24/E:(5,6,7,8)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;s3d5s6;d3;d6;s8;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;d4s9;s5s8;s10s20;d10;s9;s1;s2;s3;s4;s5;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;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;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;3.0213,-1.6661,0;4.4219,1.0811,0;
Duplicates	CHEMBL5185964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185964.sdf