CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191197 (2533494)

Formula C₂₆H₃₈N₄O₅

MW 486.61

InChIKey SEDHAYFASZYZQZ-SWOWOAAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.0734

PSA 133.47

MR 136.97

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.03567

PM7_Total_Energy_ev -5929.90404

PM7_Electronic_Energy_ev -59603.18782

PM7_Dipole_Debye 4.09799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 481.45

PM7_COSMO_Volue_cubic_ang 629.64

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 9.274

PM7_Global_Hardness_ev 4.637

PM7_Global_Softness_ev 0.21565667457407806

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.15925

PM7_Electrophilicity_ev 2.746625943497951

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]benzamide

SMILES c1ccc(cc1)C(=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](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccccc1)CC(C)C)C[C@@H]1CCCNC1=O

InChI 1/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/f/h27-30H

InChI_3D 1S/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,12,4,5,13,14,21,20,8,25,26,6,15,22,23,24,7,9,10,11,27,29,30,28,32,31,33,34,35/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;;;s12;s12;s7s13;;;;;s15;;s8s20;s10s21;s11;s16s17s21;s18s19s24;s7s14;s9s24;s10s22;s11s23;d7;d8;d9;d10;d11;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-5.6623,-6.0148,0;-4.7219,-5.6746,0;-6.4308,-5.3749,0;-4.5483,-4.6845,0;-6.2572,-4.3848,0;-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;-5.7486,-6.5072,0;-4.339,-5.9961,0;-6.9002,-5.5471,0;-4.0781,-4.5144,0;-6.6415,-4.0649,0;-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 CHEMBL5191197

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191197.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191197.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191197.sdf

Formula	C₂₆H₃₈N₄O₅
MW	486.61
InChIKey	SEDHAYFASZYZQZ-SWOWOAAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.0734
PSA	133.47
MR	136.97
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.03567
PM7_Total_Energy_ev	-5929.90404
PM7_Electronic_Energy_ev	-59603.18782
PM7_Dipole_Debye	4.09799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	481.45
PM7_COSMO_Volue_cubic_ang	629.64
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	9.274
PM7_Global_Hardness_ev	4.637
PM7_Global_Softness_ev	0.21565667457407806
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.15925
PM7_Electrophilicity_ev	2.746625943497951
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]benzamide
SMILES	c1ccc(cc1)C(=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](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccccc1)CC(C)C)C[C@@H]1CCCNC1=O
InChI	1/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/f/h27-30H
InChI_3D	1S/C26H38N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h5-7,9-10,15-17,19-22H,8,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,12,4,5,13,14,21,20,8,25,26,6,15,22,23,24,7,9,10,11,27,29,30,28,32,31,33,34,35/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;;;s12;s12;s7s13;;;;;s15;;s8s20;s10s21;s11;s16s17s21;s18s19s24;s7s14;s9s24;s10s22;s11s23;d7;d8;d9;d10;d11;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-5.6623,-6.0148,0;-4.7219,-5.6746,0;-6.4308,-5.3749,0;-4.5483,-4.6845,0;-6.2572,-4.3848,0;-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;-5.7486,-6.5072,0;-4.339,-5.9961,0;-6.9002,-5.5471,0;-4.0781,-4.5144,0;-6.6415,-4.0649,0;-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	CHEMBL5191197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191197.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191197.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191197.sdf