CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199766_t0 (2542761)

Formula C₂₀H₂₁N₃O₃

MW 351.4

InChIKey LWMVSRSFSAAYCY-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.6931

PSA 69.72

MR 106.834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.9274

PM7_Total_Energy_ev -4184.02038

PM7_Electronic_Energy_ev -32651.45888

PM7_Dipole_Debye 2.63248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 371.87

PM7_COSMO_Volue_cubic_ang 425.58

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.337458032433802

OPENEYE_Name ~{N}-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)CNC(=O)C=C

Canonical_SMILES C=CC(=O)NCC(=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/h2-9H,1,10-14H2,(H,21,24)/f/h21H

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/h2-9H,1,10-14H2,(H,21,24)

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s16;s17;s15;s13s16s17;s15s18s19;s14s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;4.3315,4.5126,0;4.3315,3.5126,0;.8674,-1.4976,0;3.4655,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,3.5126,0;1.7334,-1.9976,0;3.4655,2.0126,0;.0014,3.0126,0;-.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;4.7645,4.7626,0;3.8985,4.7626,0;4.7645,3.2626,0;-.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;1.4834,3.4456,0;1.9834,2.5796,0;2.5995,4.0126,0;

Duplicates CHEMBL5199766_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.sdf

Formula	C₂₀H₂₁N₃O₃
MW	351.4
InChIKey	LWMVSRSFSAAYCY-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.6931
PSA	69.72
MR	106.834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.9274
PM7_Total_Energy_ev	-4184.02038
PM7_Electronic_Energy_ev	-32651.45888
PM7_Dipole_Debye	2.63248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	371.87
PM7_COSMO_Volue_cubic_ang	425.58
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.337458032433802
OPENEYE_Name	~{N}-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)CNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCC(=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/h2-9H,1,10-14H2,(H,21,24)/f/h21H
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/h2-9H,1,10-14H2,(H,21,24)
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s16;s17;s15;s13s16s17;s15s18s19;s14s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;4.3315,4.5126,0;4.3315,3.5126,0;.8674,-1.4976,0;3.4655,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,3.5126,0;1.7334,-1.9976,0;3.4655,2.0126,0;.0014,3.0126,0;-.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;4.7645,4.7626,0;3.8985,4.7626,0;4.7645,3.2626,0;-.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;1.4834,3.4456,0;1.9834,2.5796,0;2.5995,4.0126,0;
Duplicates	CHEMBL5199766_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199766_t0.sdf