CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199219 (2542175)

Formula C₂₄H₃₆N₄O₆

MW 476.57

InChIKey QPUDRGNWMZOUFJ-VLAUTSIDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.6664

PSA 146.61

MR 129.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.16034

PM7_Total_Energy_ev -5951.73894

PM7_Electronic_Energy_ev -59071.81799

PM7_Dipole_Debye 5.71804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 462.86

PM7_COSMO_Volue_cubic_ang 596.83

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 9.521

PM7_Global_Hardness_ev 4.7605

PM7_Global_Softness_ev 0.2100619682806428

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.190125

PM7_Electrophilicity_ev 2.1653334996323914

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]furan-3-carboxamide

SMILES c1cocc1C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C

Canonical_SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1cocc1)CC(C)C

InChI 1/C24H36N4O6/c1-14(2)10-19(23(32)26-18(12-29)11-16-6-5-8-25-21(16)30)27-24(33)20(15(3)4)28-22(31)17-7-9-34-13-17/h7,9,12-16,18-20H,5-6,8,10-11H2,1-4H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/f/h25-28H

InChI_3D 1S/C24H36N4O6/c1-14(2)10-19(23(32)26-18(12-29)11-16-6-5-8-25-21(16)30)27-24(33)20(15(3)4)28-22(31)17-7-9-34-13-17/h7,9,12-16,18-20H,5-6,8,10-11H2,1-4H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/t16-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:14,15,16,17,10,11,1,12,2,19,18,6,3,23,24,13,4,20,21,22,5,7,8,9,25,27,28,26,30,29,31,32,33,34/E:(1,2)(3,4)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s4;;;;s10;s10;s5s11;;;;;s13;;s6s18;s8s19;s9;s14s15s19;s16s17s22;s5s12;s7s22;s8s20;s9s21;d5;d6;d7;d8;d9;s2s3;s1;s2;s3;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:-6.2153,-4.4734,0;-6.0738,-5.4632,0;-4.6178,-4.7535,0;-5.3151,-4.0346,0;-.8675,1.5027,0;-2.6648,1.8279,0;-5.1424,-3.0496,0;-3.9495,-.485,0;-5.0153,-1.549,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-6.8916,.6745,0;-7.0162,2.0832,0;-3.218,-2.8794,0;-2.0604,-2.0671,0;-1.8525,.6702,0;-5.4828,.7991,0;-2.8375,.8429,0;-4.7162,.157,0;-4.0303,-1.7217,0;-6.2495,1.4411,0;-3.0453,-1.8944,0;0,2.0104,0;-4.203,-2.7067,0;-3.0101,-.1421,0;-5.3582,-.6096,0;-1.735,2.0001,0;-1.7254,2.1708,0;-5.909,-2.4075,0;-4.1222,-1.47,0;-5.6573,-2.3157,0;-5.0892,-5.6406,0;-6.657,-4.2391,0;-6.4337,-5.8103,0;-4.1227,-4.6834,0;-3.0481,2.1489,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-6.5082,.3534,0;-7.2749,.9955,0;-7.2126,.2911,0;-7.3372,1.6998,0;-6.6951,2.4665,0;-7.3995,2.4042,0;-3.7105,-2.793,0;-2.7255,-2.9657,0;-3.3044,-3.3718,0;-1.974,-1.5746,0;-2.1467,-2.5596,0;-1.5679,-2.1534,0;-1.9388,.1777,0;-1.7661,1.1627,0;-5.8039,.4157,0;-5.1618,1.1824,0;-3.3299,.9292,0;-4.3952,.5404,0;-3.944,-1.2292,0;-5.9285,1.8245,0;-2.959,-1.4019,0;0,2.5104,0;-3.8197,-3.0277,0;-2.6268,-.4631,0;-5.8507,-.5233,0;

Duplicates CHEMBL5199219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199219.sdf

Formula	C₂₄H₃₆N₄O₆
MW	476.57
InChIKey	QPUDRGNWMZOUFJ-VLAUTSIDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.6664
PSA	146.61
MR	129.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.16034
PM7_Total_Energy_ev	-5951.73894
PM7_Electronic_Energy_ev	-59071.81799
PM7_Dipole_Debye	5.71804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	462.86
PM7_COSMO_Volue_cubic_ang	596.83
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	9.521
PM7_Global_Hardness_ev	4.7605
PM7_Global_Softness_ev	0.2100619682806428
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.190125
PM7_Electrophilicity_ev	2.1653334996323914
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]furan-3-carboxamide
SMILES	c1cocc1C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C
Canonical_SMILES	O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1cocc1)CC(C)C
InChI	1/C24H36N4O6/c1-14(2)10-19(23(32)26-18(12-29)11-16-6-5-8-25-21(16)30)27-24(33)20(15(3)4)28-22(31)17-7-9-34-13-17/h7,9,12-16,18-20H,5-6,8,10-11H2,1-4H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/f/h25-28H
InChI_3D	1S/C24H36N4O6/c1-14(2)10-19(23(32)26-18(12-29)11-16-6-5-8-25-21(16)30)27-24(33)20(15(3)4)28-22(31)17-7-9-34-13-17/h7,9,12-16,18-20H,5-6,8,10-11H2,1-4H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/t16-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:14,15,16,17,10,11,1,12,2,19,18,6,3,23,24,13,4,20,21,22,5,7,8,9,25,27,28,26,30,29,31,32,33,34/E:(1,2)(3,4)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s4;;;;s10;s10;s5s11;;;;;s13;;s6s18;s8s19;s9;s14s15s19;s16s17s22;s5s12;s7s22;s8s20;s9s21;d5;d6;d7;d8;d9;s2s3;s1;s2;s3;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:-6.2153,-4.4734,0;-6.0738,-5.4632,0;-4.6178,-4.7535,0;-5.3151,-4.0346,0;-.8675,1.5027,0;-2.6648,1.8279,0;-5.1424,-3.0496,0;-3.9495,-.485,0;-5.0153,-1.549,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-6.8916,.6745,0;-7.0162,2.0832,0;-3.218,-2.8794,0;-2.0604,-2.0671,0;-1.8525,.6702,0;-5.4828,.7991,0;-2.8375,.8429,0;-4.7162,.157,0;-4.0303,-1.7217,0;-6.2495,1.4411,0;-3.0453,-1.8944,0;0,2.0104,0;-4.203,-2.7067,0;-3.0101,-.1421,0;-5.3582,-.6096,0;-1.735,2.0001,0;-1.7254,2.1708,0;-5.909,-2.4075,0;-4.1222,-1.47,0;-5.6573,-2.3157,0;-5.0892,-5.6406,0;-6.657,-4.2391,0;-6.4337,-5.8103,0;-4.1227,-4.6834,0;-3.0481,2.1489,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-6.5082,.3534,0;-7.2749,.9955,0;-7.2126,.2911,0;-7.3372,1.6998,0;-6.6951,2.4665,0;-7.3995,2.4042,0;-3.7105,-2.793,0;-2.7255,-2.9657,0;-3.3044,-3.3718,0;-1.974,-1.5746,0;-2.1467,-2.5596,0;-1.5679,-2.1534,0;-1.9388,.1777,0;-1.7661,1.1627,0;-5.8039,.4157,0;-5.1618,1.1824,0;-3.3299,.9292,0;-4.3952,.5404,0;-3.944,-1.2292,0;-5.9285,1.8245,0;-2.959,-1.4019,0;0,2.5104,0;-3.8197,-3.0277,0;-2.6268,-.4631,0;-5.8507,-.5233,0;
Duplicates	CHEMBL5199219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199219.sdf