CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199878 (2542873)

Formula C₂₆H₃₂N₄O₄

MW 464.56

InChIKey KQIOZZYNXRYZGT-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.759

PSA 98.82

MR 138.678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.48558

PM7_Total_Energy_ev -5551.99883

PM7_Electronic_Energy_ev -50903.95358

PM7_Dipole_Debye 3.92291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 491.06

PM7_COSMO_Volue_cubic_ang 579.17

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.3448113356988975

OPENEYE_Name ~{N}-[(5~{S})-5-acetamido-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide

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

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)C

InChI 1/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/t23-/m0/s1

AuxInfo 1/1/N:11,21,12,1,2,22,23,3,4,6,5,7,24,25,17,18,19,20,16,8,9,10,26,14,13,15,29,30,27,28,34,32,31,33/E:(15,16)(17,18)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;;s17;s18;s16;;s22;s22;s23;s15s24;s13s17s18;s15s19s20;s14s25;s16s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/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;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;.0014,3.0126,0;2.7334,4.7447,0;-.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;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;1.6664,5.8607,0;.8004,5.3607,0;.9834,6.0437,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0;

Duplicates CHEMBL5199878

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.sdf

Formula	C₂₆H₃₂N₄O₄
MW	464.56
InChIKey	KQIOZZYNXRYZGT-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.759
PSA	98.82
MR	138.678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.48558
PM7_Total_Energy_ev	-5551.99883
PM7_Electronic_Energy_ev	-50903.95358
PM7_Dipole_Debye	3.92291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	491.06
PM7_COSMO_Volue_cubic_ang	579.17
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.3448113356988975
OPENEYE_Name	~{N}-[(5~{S})-5-acetamido-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)C
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)C
InChI	1/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H32N4O4/c1-3-24(32)27-14-7-6-13-23(28-19(2)31)26(34)30-17-15-29(16-18-30)25(33)22-12-8-10-20-9-4-5-11-21(20)22/h3-5,8-12,23H,1,6-7,13-18H2,2H3,(H,27,32)(H,28,31)/t23-/m0/s1
AuxInfo	1/1/N:11,21,12,1,2,22,23,3,4,6,5,7,24,25,17,18,19,20,16,8,9,10,26,14,13,15,29,30,27,28,34,32,31,33/E:(15,16)(17,18)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;;s17;s18;s16;;s22;s22;s23;s15s24;s13s17s18;s15s19s20;s14s25;s16s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/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;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;.0014,3.0126,0;2.7334,4.7447,0;-.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;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;1.6664,5.8607,0;.8004,5.3607,0;.9834,6.0437,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0;
Duplicates	CHEMBL5199878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199878.sdf