CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186881 (2528763)

Formula C₂₁H₂₄N₄O₂

MW 364.45

InChIKey PBZCNJWUKKGARR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.54608

PSA 80.46

MR 108.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.98008

PM7_Total_Energy_ev -4238.50451

PM7_Electronic_Energy_ev -36727.54186

PM7_Dipole_Debye 2.84529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 375.46

PM7_COSMO_Volue_cubic_ang 447.34

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.4804837342152735

OPENEYE_Name (2~{S},4~{S})-1-(3-cyano-4,6-dimethyl-2-pyridyl)-4-hydroxy-~{N}-methyl-~{N}-(m-tolyl)pyrrolidine-2-carboxamide

SMILES C(#N)c1c(cc(nc1N2CC(CC2C(=O)N(c3cccc(c3)C)C)O)C)C

Canonical_SMILES N#Cc1c(C)cc(nc1N1C[C@H](C[C@H]1C(=O)N(c1cccc(c1)C)C)O)C

InChI 1/C21H24N4O2/c1-13-6-5-7-16(8-13)24(4)21(27)19-10-17(26)12-25(19)20-18(11-22)14(2)9-15(3)23-20/h5-9,17,19,26H,10,12H2,1-4H3

InChI_3D 1S/C21H24N4O2/c1-13-6-5-7-16(8-13)24(4)21(27)19-10-17(26)12-25(19)20-18(11-22)14(2)9-15(3)23-20/h5-9,17,19,26H,10,12H2,1-4H3/t17-,19-/m0/s1

AuxInfo 1/0/N:18,19,20,21,2,3,4,5,6,14,1,15,8,9,11,10,17,7,16,12,13,22,23,25,24,27,26/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;;;s13s14;s14s15;s8;s9;s11;;t1;d11s12;s12s15s16;s10s13s21;d13;s17;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:1.7328,-.0038,0;-.296,6.806,0;.5153,7.3908,0;-.1917,5.8062,0;1.5339,5.9862,0;-.8675,.4975,0;.8675,.4975,0;1.4297,6.9859,0;;.7238,5.3912,0;-.8675,1.5027,0;.8675,1.5027,0;1.7407,3.9891,0;2.8222,3.2036,0;2.6523,1.5906,0;1.8444,2.9945,0;3.3218,2.3356,0;2.2383,7.5742,0;0,-1,0;-1.735,2.0001,0;.018,3.8095,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.8275,4.3966,0;2.5502,4.5763,0;4.493,1.0353,0;-.7523,7.0104,0;.4634,7.8881,0;-.5973,5.5139,0;1.9911,5.7838,0;-1.3001,.2469,0;3.2791,3.4067,0;2.6676,3.6791,0;2.4022,1.1577,0;3.0569,1.2968,0;1.3444,2.996,0;3.7264,2.6292,0;2.5325,7.1699,0;1.9442,7.9786,0;2.6427,7.8684,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.2756,4.2143,0;-.3868,3.5159,0;.3115,3.4048,0;4.982,1.1393,0;

Duplicates CHEMBL5186881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186881.sdf

Formula	C₂₁H₂₄N₄O₂
MW	364.45
InChIKey	PBZCNJWUKKGARR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.54608
PSA	80.46
MR	108.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.98008
PM7_Total_Energy_ev	-4238.50451
PM7_Electronic_Energy_ev	-36727.54186
PM7_Dipole_Debye	2.84529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	375.46
PM7_COSMO_Volue_cubic_ang	447.34
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.4804837342152735
OPENEYE_Name	(2~{S},4~{S})-1-(3-cyano-4,6-dimethyl-2-pyridyl)-4-hydroxy-~{N}-methyl-~{N}-(m-tolyl)pyrrolidine-2-carboxamide
SMILES	C(#N)c1c(cc(nc1N2CC(CC2C(=O)N(c3cccc(c3)C)C)O)C)C
Canonical_SMILES	N#Cc1c(C)cc(nc1N1C[C@H](C[C@H]1C(=O)N(c1cccc(c1)C)C)O)C
InChI	1/C21H24N4O2/c1-13-6-5-7-16(8-13)24(4)21(27)19-10-17(26)12-25(19)20-18(11-22)14(2)9-15(3)23-20/h5-9,17,19,26H,10,12H2,1-4H3
InChI_3D	1S/C21H24N4O2/c1-13-6-5-7-16(8-13)24(4)21(27)19-10-17(26)12-25(19)20-18(11-22)14(2)9-15(3)23-20/h5-9,17,19,26H,10,12H2,1-4H3/t17-,19-/m0/s1
AuxInfo	1/0/N:18,19,20,21,2,3,4,5,6,14,1,15,8,9,11,10,17,7,16,12,13,22,23,25,24,27,26/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;;;s13s14;s14s15;s8;s9;s11;;t1;d11s12;s12s15s16;s10s13s21;d13;s17;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:1.7328,-.0038,0;-.296,6.806,0;.5153,7.3908,0;-.1917,5.8062,0;1.5339,5.9862,0;-.8675,.4975,0;.8675,.4975,0;1.4297,6.9859,0;;.7238,5.3912,0;-.8675,1.5027,0;.8675,1.5027,0;1.7407,3.9891,0;2.8222,3.2036,0;2.6523,1.5906,0;1.8444,2.9945,0;3.3218,2.3356,0;2.2383,7.5742,0;0,-1,0;-1.735,2.0001,0;.018,3.8095,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.8275,4.3966,0;2.5502,4.5763,0;4.493,1.0353,0;-.7523,7.0104,0;.4634,7.8881,0;-.5973,5.5139,0;1.9911,5.7838,0;-1.3001,.2469,0;3.2791,3.4067,0;2.6676,3.6791,0;2.4022,1.1577,0;3.0569,1.2968,0;1.3444,2.996,0;3.7264,2.6292,0;2.5325,7.1699,0;1.9442,7.9786,0;2.6427,7.8684,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.2756,4.2143,0;-.3868,3.5159,0;.3115,3.4048,0;4.982,1.1393,0;
Duplicates	CHEMBL5186881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186881.sdf