CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199448_p0 (2542411)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey YCQRCZSPYOXCGQ-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.2645

PSA 82.94

MR 103.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.06502

PM7_Total_Energy_ev -3820.58307

PM7_Electronic_Energy_ev -28450.51476

PM7_Dipole_Debye 2.95857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 392.55

PM7_COSMO_Volue_cubic_ang 420.83

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.1448510841443884

OPENEYE_Name ~{N}-(2-amino-4-methyl-phenyl)-3-[2-(1~{H}-indol-3-yl)ethylamino]propanamide

SMILES c1ccc2c(c1)c(c[nH]2)CCNCCC(=O)Nc3ccc(cc3N)C

Canonical_SMILES O=C(Nc1ccc(cc1N)C)CCNCCc1c[nH]c2c1cccc2

InChI 1/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)

AuxInfo 1/1/N:16,1,2,3,5,4,6,17,18,19,20,7,8,10,11,9,14,12,13,15,22,24,21,23,25/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s10;s11;s15;s17;s18;s8s12;s14;s13s15;s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;9.4883,-4.4194,0;.868,1.5138,0;8.5102,-4.2114,0;9.8541,-2.7233,0;3.2858,.5023,0;1.736,-.0012,0;10.1619,-3.6802,0;2.6938,-.3125,0;1.736,1.0058,0;8.2024,-3.2544,0;8.8728,-2.5055,0;6.5551,-3.7896,0;11.1391,-3.8924,0;3.0028,-1.2636,0;5.577,-3.5816,0;3.3117,-2.2146,0;4.5988,-3.3737,0;2.6938,1.3169,0;8.5667,-1.5535,0;7.2243,-3.0465,0;3.6207,-3.1657,0;6.8641,-4.7407,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.6414,-4.8954,0;.868,2.0138,0;8.175,-4.5824,0;10.1909,-2.3537,0;3.7858,.5023,0;11.2452,-3.4038,0;11.0329,-4.381,0;11.6277,-3.9986,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.473,-4.0707,0;5.681,-3.0926,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8483,1.7924,0;8.0779,-1.4481,0;8.9023,-1.183,0;7.0698,-2.5709,0;3.2861,-3.5373,0;

Duplicates CHEMBL5199448_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p0.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	YCQRCZSPYOXCGQ-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.2645
PSA	82.94
MR	103.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.06502
PM7_Total_Energy_ev	-3820.58307
PM7_Electronic_Energy_ev	-28450.51476
PM7_Dipole_Debye	2.95857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	392.55
PM7_COSMO_Volue_cubic_ang	420.83
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.1448510841443884
OPENEYE_Name	~{N}-(2-amino-4-methyl-phenyl)-3-[2-(1~{H}-indol-3-yl)ethylamino]propanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CCNCCC(=O)Nc3ccc(cc3N)C
Canonical_SMILES	O=C(Nc1ccc(cc1N)C)CCNCCc1c[nH]c2c1cccc2
InChI	1/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H24N4O/c1-14-6-7-19(17(21)12-14)24-20(25)9-11-22-10-8-15-13-23-18-5-3-2-4-16(15)18/h2-7,12-13,22-23H,8-11,21H2,1H3,(H,24,25)
AuxInfo	1/1/N:16,1,2,3,5,4,6,17,18,19,20,7,8,10,11,9,14,12,13,15,22,24,21,23,25/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s10;s11;s15;s17;s18;s8s12;s14;s13s15;s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;9.4883,-4.4194,0;.868,1.5138,0;8.5102,-4.2114,0;9.8541,-2.7233,0;3.2858,.5023,0;1.736,-.0012,0;10.1619,-3.6802,0;2.6938,-.3125,0;1.736,1.0058,0;8.2024,-3.2544,0;8.8728,-2.5055,0;6.5551,-3.7896,0;11.1391,-3.8924,0;3.0028,-1.2636,0;5.577,-3.5816,0;3.3117,-2.2146,0;4.5988,-3.3737,0;2.6938,1.3169,0;8.5667,-1.5535,0;7.2243,-3.0465,0;3.6207,-3.1657,0;6.8641,-4.7407,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.6414,-4.8954,0;.868,2.0138,0;8.175,-4.5824,0;10.1909,-2.3537,0;3.7858,.5023,0;11.2452,-3.4038,0;11.0329,-4.381,0;11.6277,-3.9986,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.473,-4.0707,0;5.681,-3.0926,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8483,1.7924,0;8.0779,-1.4481,0;8.9023,-1.183,0;7.0698,-2.5709,0;3.2861,-3.5373,0;
Duplicates	CHEMBL5199448_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199448_p0.sdf