CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196710 (2539524)

Formula C₂₄H₂₉N₃O₃

MW 407.51

InChIKey JZEFVMGFILSDOW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 6

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 2.68

logP 3.2535

PSA 69.72

MR 126.062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.87373

PM7_Total_Energy_ev -4783.85689

PM7_Electronic_Energy_ev -40165.53621

PM7_Dipole_Debye 8.82379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 448.48

PM7_COSMO_Volue_cubic_ang 515.14

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 3.29376426036253

OPENEYE_Name ~{N}-[6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide

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

Canonical_SMILES C=CC(=O)NCCCCCC(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2

InChI 1/C24H29N3O3/c1-2-22(28)25-14-7-3-4-13-23(29)26-15-17-27(18-16-26)24(30)21-12-8-10-19-9-5-6-11-20(19)21/h2,5-6,8-12H,1,3-4,7,13-18H2,(H,25,28)/f/h25H

InChI_3D 1S/C24H29N3O3/c1-2-22(28)25-14-7-3-4-13-23(29)26-15-17-27(18-16-26)24(30)21-12-8-10-19-9-5-6-11-20(19)21/h2,5-6,8-12H,1,3-4,7,13-18H2,(H,25,28)

AuxInfo 1/1/N:11,12,22,21,1,2,23,3,4,6,5,7,20,24,18,19,16,17,8,9,10,14,15,13,27,26,25,29,30,28/E:(15,16)(17,18)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s16;s17;s15;s20;s21;s22;s23;s13s16s17;s15s18s19;s14s24;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/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;8.6616,5.0126,0;7.7956,5.5126,0;.8674,-1.4976,0;6.9296,5.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;2.5995,3.5126,0;3.4655,4.0126,0;4.3315,4.5126,0;5.1975,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;6.0636,5.5126,0;1.7334,-1.9976,0;6.9296,4.0126,0;.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;8.6616,4.5126,0;9.0946,5.2626,0;7.7956,6.0126,0;-.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;2.3495,3.9456,0;2.8495,3.0796,0;3.2155,4.4456,0;3.7155,3.5796,0;4.0815,4.9456,0;4.5815,4.0796,0;4.9475,5.4456,0;5.4475,4.5796,0;6.0636,6.0126,0;

Duplicates CHEMBL5196710

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196710.sdf

Formula	C₂₄H₂₉N₃O₃
MW	407.51
InChIKey	JZEFVMGFILSDOW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	6
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	2.68
logP	3.2535
PSA	69.72
MR	126.062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.87373
PM7_Total_Energy_ev	-4783.85689
PM7_Electronic_Energy_ev	-40165.53621
PM7_Dipole_Debye	8.82379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	448.48
PM7_COSMO_Volue_cubic_ang	515.14
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	3.29376426036253
OPENEYE_Name	~{N}-[6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)CCCCCNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCCCCCC(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2
InChI	1/C24H29N3O3/c1-2-22(28)25-14-7-3-4-13-23(29)26-15-17-27(18-16-26)24(30)21-12-8-10-19-9-5-6-11-20(19)21/h2,5-6,8-12H,1,3-4,7,13-18H2,(H,25,28)/f/h25H
InChI_3D	1S/C24H29N3O3/c1-2-22(28)25-14-7-3-4-13-23(29)26-15-17-27(18-16-26)24(30)21-12-8-10-19-9-5-6-11-20(19)21/h2,5-6,8-12H,1,3-4,7,13-18H2,(H,25,28)
AuxInfo	1/1/N:11,12,22,21,1,2,23,3,4,6,5,7,20,24,18,19,16,17,8,9,10,14,15,13,27,26,25,29,30,28/E:(15,16)(17,18)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s16;s17;s15;s20;s21;s22;s23;s13s16s17;s15s18s19;s14s24;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/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;8.6616,5.0126,0;7.7956,5.5126,0;.8674,-1.4976,0;6.9296,5.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;2.5995,3.5126,0;3.4655,4.0126,0;4.3315,4.5126,0;5.1975,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;6.0636,5.5126,0;1.7334,-1.9976,0;6.9296,4.0126,0;.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;8.6616,4.5126,0;9.0946,5.2626,0;7.7956,6.0126,0;-.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;2.3495,3.9456,0;2.8495,3.0796,0;3.2155,4.4456,0;3.7155,3.5796,0;4.0815,4.9456,0;4.5815,4.0796,0;4.9475,5.4456,0;5.4475,4.5796,0;6.0636,6.0126,0;
Duplicates	CHEMBL5196710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196710.sdf