CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191663 (2533999)

Formula C₃₂H₄₂N₄O₅

MW 562.71

InChIKey JDQBRRBXBLENGL-NVQIFQBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 16

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 1

XLogP3 0

XLogP 4.18

logP 4.7404

PSA 133.47

MR 162.406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.3393

PM7_Total_Energy_ev -6720.65567

PM7_Electronic_Energy_ev -72725.18194

PM7_Dipole_Debye 5.73765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 555.63

PM7_COSMO_Volue_cubic_ang 714.88

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.636656519763744

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]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC3C(=O)NCCC3)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)c1ccc(cc1)c1ccccc1)CC(C)C

InChI 1/C32H42N4O5/c1-20(2)17-27(31(40)34-26(19-37)18-25-11-8-16-33-29(25)38)35-32(41)28(21(3)4)36-30(39)24-14-12-23(13-15-24)22-9-6-5-7-10-22/h5-7,9-10,12-15,19-21,25-28H,8,11,16-18H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/f/h33-36H

InChI_3D 1S/C32H42N4O5/c1-20(2)17-27(31(40)34-26(19-37)18-25-11-8-16-33-29(25)38)35-32(41)28(21(3)4)36-30(39)24-14-12-23(13-15-24)22-9-6-5-7-10-22/h5-7,9-10,12-15,19-21,25-28H,8,11,16-18H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,18,4,5,19,6,7,8,9,20,27,26,14,31,32,10,11,12,21,28,29,30,13,15,16,17,33,35,36,34,38,37,39,40,41/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12;;;;s18;s18;s13s19;;;;;s21;;s14s26;s16s27;s17;s22s23s27;s24s25s30;s13s20;s15s30;s16s28;s17s29;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:-6.1821,-8.9799,0;-5.2418,-8.6397,0;-6.9507,-8.3401,0;-5.0682,-7.6496,0;-6.7771,-7.35,0;-4.7219,-5.6746,0;-6.4308,-5.3749,0;-4.5483,-4.6845,0;-6.2572,-4.3848,0;-5.835,-6.9997,0;-5.6623,-6.0148,0;-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;-6.2685,-9.4724,0;-4.8589,-8.9613,0;-7.4201,-8.5122,0;-4.598,-7.4795,0;-7.1614,-7.0301,0;-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 CHEMBL5191663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191663.sdf

Formula	C₃₂H₄₂N₄O₅
MW	562.71
InChIKey	JDQBRRBXBLENGL-NVQIFQBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	16
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	1
XLogP3	0
XLogP	4.18
logP	4.7404
PSA	133.47
MR	162.406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.3393
PM7_Total_Energy_ev	-6720.65567
PM7_Electronic_Energy_ev	-72725.18194
PM7_Dipole_Debye	5.73765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	555.63
PM7_COSMO_Volue_cubic_ang	714.88
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.636656519763744
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]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC3C(=O)NCCC3)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)c1ccc(cc1)c1ccccc1)CC(C)C
InChI	1/C32H42N4O5/c1-20(2)17-27(31(40)34-26(19-37)18-25-11-8-16-33-29(25)38)35-32(41)28(21(3)4)36-30(39)24-14-12-23(13-15-24)22-9-6-5-7-10-22/h5-7,9-10,12-15,19-21,25-28H,8,11,16-18H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/f/h33-36H
InChI_3D	1S/C32H42N4O5/c1-20(2)17-27(31(40)34-26(19-37)18-25-11-8-16-33-29(25)38)35-32(41)28(21(3)4)36-30(39)24-14-12-23(13-15-24)22-9-6-5-7-10-22/h5-7,9-10,12-15,19-21,25-28H,8,11,16-18H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,18,4,5,19,6,7,8,9,20,27,26,14,31,32,10,11,12,21,28,29,30,13,15,16,17,33,35,36,34,38,37,39,40,41/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12;;;;s18;s18;s13s19;;;;;s21;;s14s26;s16s27;s17;s22s23s27;s24s25s30;s13s20;s15s30;s16s28;s17s29;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:-6.1821,-8.9799,0;-5.2418,-8.6397,0;-6.9507,-8.3401,0;-5.0682,-7.6496,0;-6.7771,-7.35,0;-4.7219,-5.6746,0;-6.4308,-5.3749,0;-4.5483,-4.6845,0;-6.2572,-4.3848,0;-5.835,-6.9997,0;-5.6623,-6.0148,0;-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;-6.2685,-9.4724,0;-4.8589,-8.9613,0;-7.4201,-8.5122,0;-4.598,-7.4795,0;-7.1614,-7.0301,0;-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	CHEMBL5191663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191663.sdf