CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102127 (2292)

Formula C₂₀H₃₄N₄O₄

MW 394.51

InChIKey NXTUTROSFXOAHD-FFXSCOAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.8445

PSA 113.18

MR 108.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.2482

PM7_Total_Energy_ev -4843.35099

PM7_Electronic_Energy_ev -44052.8402

PM7_Dipole_Debye 1.39389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 423.5

PM7_COSMO_Volue_cubic_ang 526.12

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.7303064452906263

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S})-1-(1~{H}-imidazole-2-carbonyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1c[nH]c(n1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)c1[nH]ccn1)CC(C)C)NC(=O)OC(C)(C)C)C

InChI 1/C20H34N4O4/c1-12(2)10-14(16(25)17-21-8-9-22-17)23-18(26)15(11-13(3)4)24-19(27)28-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,22)(H,23,26)(H,24,27)/f/h21,23-24H

InChI_3D 1S/C20H34N4O4/c1-12(2)10-14(16(25)17-21-8-9-22-17)23-18(26)15(11-13(3)4)24-19(27)28-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,22)(H,23,26)(H,24,27)/t14-,15-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,1,2,14,15,18,19,16,17,4,3,5,6,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6,7)(8,9)(21,22)/F:7,8,9,10,11,12,13,2,1,14,15,18,19,16,17,4,3,5,6,20,22,21,23,24,25,26,27,28/E:(1,2)(3,4)(5,6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;;;;;;s4s14;s5s15;s7s8s14;s9s10s15;s11s12s13;s1d3;s2s3;s5s16;s6s17;d4;d5;d6;s6s20;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;s24;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.1882,3.3982,0;2.2206,5.8342,0;4.6387,2.797,0;5.4074,1.6099,0;-.2964,4.7384,0;-.3685,6.1508,0;4.8465,6.158,0;4.0778,7.3451,0;3.6594,5.3894,0;3.4516,2.0283,0;1.116,4.8106,0;2.4738,2.2375,0;1.8583,4.1405,0;4.4295,1.8191,0;.3738,5.4807,0;3.8686,6.3672,0;1.0014,0,0;.5007,1.5426,0;1.4959,2.4467,0;2.5284,4.8827,0;3.0068,.5895,0;.2103,3.6074,0;1.2428,6.0434,0;2.8907,6.5764,0;-.2944,-.4041,0;-.7821,1.1062,0;4.1498,2.9016,0;5.1277,2.6924,0;4.7433,3.2859,0;5.512,2.0988,0;5.3028,1.121,0;5.8963,1.5053,0;.0748,4.4034,0;-.6675,5.0735,0;-.6314,4.3673,0;-.7036,5.7797,0;-.0334,6.5219,0;-.7396,6.4859,0;4.7419,5.6691,0;4.9511,6.6469,0;5.3354,6.0534,0;4.5668,7.2405,0;3.5889,7.4497,0;4.1824,7.834,0;3.1705,5.494,0;4.1483,5.2847,0;3.5548,4.9004,0;3.5563,2.5173,0;3.347,1.5394,0;.781,4.4394,0;1.4511,5.1817,0;2.5784,2.7265,0;2.2294,3.8054,0;4.3249,1.3302,0;.7088,5.8518,0;.4999,2.0426,0;1.1608,2.0756,0;3.0173,4.7781,0;

Duplicates CHEMBL102127

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102127.sdf

Formula	C₂₀H₃₄N₄O₄
MW	394.51
InChIKey	NXTUTROSFXOAHD-FFXSCOAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.8445
PSA	113.18
MR	108.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.2482
PM7_Total_Energy_ev	-4843.35099
PM7_Electronic_Energy_ev	-44052.8402
PM7_Dipole_Debye	1.39389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	423.5
PM7_COSMO_Volue_cubic_ang	526.12
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.7303064452906263
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S})-1-(1~{H}-imidazole-2-carbonyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1c[nH]c(n1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)c1[nH]ccn1)CC(C)C)NC(=O)OC(C)(C)C)C
InChI	1/C20H34N4O4/c1-12(2)10-14(16(25)17-21-8-9-22-17)23-18(26)15(11-13(3)4)24-19(27)28-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,22)(H,23,26)(H,24,27)/f/h21,23-24H
InChI_3D	1S/C20H34N4O4/c1-12(2)10-14(16(25)17-21-8-9-22-17)23-18(26)15(11-13(3)4)24-19(27)28-20(5,6)7/h8-9,12-15H,10-11H2,1-7H3,(H,21,22)(H,23,26)(H,24,27)/t14-,15-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,1,2,14,15,18,19,16,17,4,3,5,6,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6,7)(8,9)(21,22)/F:7,8,9,10,11,12,13,2,1,14,15,18,19,16,17,4,3,5,6,20,22,21,23,24,25,26,27,28/E:(1,2)(3,4)(5,6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;;;;;;s4s14;s5s15;s7s8s14;s9s10s15;s11s12s13;s1d3;s2s3;s5s16;s6s17;d4;d5;d6;s6s20;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;s24;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.1882,3.3982,0;2.2206,5.8342,0;4.6387,2.797,0;5.4074,1.6099,0;-.2964,4.7384,0;-.3685,6.1508,0;4.8465,6.158,0;4.0778,7.3451,0;3.6594,5.3894,0;3.4516,2.0283,0;1.116,4.8106,0;2.4738,2.2375,0;1.8583,4.1405,0;4.4295,1.8191,0;.3738,5.4807,0;3.8686,6.3672,0;1.0014,0,0;.5007,1.5426,0;1.4959,2.4467,0;2.5284,4.8827,0;3.0068,.5895,0;.2103,3.6074,0;1.2428,6.0434,0;2.8907,6.5764,0;-.2944,-.4041,0;-.7821,1.1062,0;4.1498,2.9016,0;5.1277,2.6924,0;4.7433,3.2859,0;5.512,2.0988,0;5.3028,1.121,0;5.8963,1.5053,0;.0748,4.4034,0;-.6675,5.0735,0;-.6314,4.3673,0;-.7036,5.7797,0;-.0334,6.5219,0;-.7396,6.4859,0;4.7419,5.6691,0;4.9511,6.6469,0;5.3354,6.0534,0;4.5668,7.2405,0;3.5889,7.4497,0;4.1824,7.834,0;3.1705,5.494,0;4.1483,5.2847,0;3.5548,4.9004,0;3.5563,2.5173,0;3.347,1.5394,0;.781,4.4394,0;1.4511,5.1817,0;2.5784,2.7265,0;2.2294,3.8054,0;4.3249,1.3302,0;.7088,5.8518,0;.4999,2.0426,0;1.1608,2.0756,0;3.0173,4.7781,0;
Duplicates	CHEMBL102127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102127.sdf