CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199766_t1 (2542762)

Formula C₂₀H₂₁N₃O₃

MW 351.4

InChIKey AAUSXMMXLHNKEF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.0074

PSA 70.05

MR 108.192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.43763

PM7_Total_Energy_ev -4183.83713

PM7_Electronic_Energy_ev -33887.38509

PM7_Dipole_Debye 4.40214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 356.53

PM7_COSMO_Volue_cubic_ang 424.94

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.177787978696424

OPENEYE_Name (~{N}~{Z})-~{N}-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-ethylidene]propanamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C=NC(=O)CC

Canonical_SMILES CCC(=O)/N=CC(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2

InChI 1/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3

InChI_3D 1S/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3/b21-14-

AuxInfo 1/0/N:11,12,1,2,3,4,6,5,7,18,19,16,17,20,8,9,10,14,15,13,23,22,21,25,26,24/E:(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s10;s12;;;;s16;s17;s15;s13s16s17;s15s18s19;s14w20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.8647,6.5126,0;-.8647,5.5126,0;.8674,-1.4976,0;-.8647,4.5126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,-1.9976,0;-1.7307,4.0126,0;1.7334,3.0126,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.3647,6.5126,0;-1.3647,6.5126,0;-.8647,7.0126,0;-.3647,5.5126,0;-1.3647,5.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4316,2.7626,0;

Duplicates CHEMBL5199766_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.sdf

Formula	C₂₀H₂₁N₃O₃
MW	351.4
InChIKey	AAUSXMMXLHNKEF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.0074
PSA	70.05
MR	108.192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.43763
PM7_Total_Energy_ev	-4183.83713
PM7_Electronic_Energy_ev	-33887.38509
PM7_Dipole_Debye	4.40214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	356.53
PM7_COSMO_Volue_cubic_ang	424.94
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.177787978696424
OPENEYE_Name	(~{N}~{Z})-~{N}-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-ethylidene]propanamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C=NC(=O)CC
Canonical_SMILES	CCC(=O)/N=CC(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2
InChI	1/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3
InChI_3D	1S/C20H21N3O3/c1-2-18(24)21-14-19(25)22-10-12-23(13-11-22)20(26)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3/b21-14-
AuxInfo	1/0/N:11,12,1,2,3,4,6,5,7,18,19,16,17,20,8,9,10,14,15,13,23,22,21,25,26,24/E:(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s10;s12;;;;s16;s17;s15;s13s16s17;s15s18s19;s14w20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.8647,6.5126,0;-.8647,5.5126,0;.8674,-1.4976,0;-.8647,4.5126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,-1.9976,0;-1.7307,4.0126,0;1.7334,3.0126,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.3647,6.5126,0;-1.3647,6.5126,0;-.8647,7.0126,0;-.3647,5.5126,0;-1.3647,5.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4316,2.7626,0;
Duplicates	CHEMBL5199766_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t1.sdf