CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102271 (2417)

Formula C₂₃H₃₂N₄O₄

MW 428.53

InChIKey DFURGTGXWAWNSJ-SDLMPETONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 2

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 3.94

logP 4.2462

PSA 113.18

MR 118.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.54344

PM7_Total_Energy_ev -5183.7193

PM7_Electronic_Energy_ev -47478.73126

PM7_Dipole_Debye 0.87762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 449.86

PM7_COSMO_Volue_cubic_ang 554.82

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.7884296343774384

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

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)c2ncc[nH]2)CC(C)C)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)c1[nH]ccn1)CC(C)C)NC(=O)OCc1ccccc1)C

InChI 1/C23H32N4O4/c1-15(2)12-18(20(28)21-24-10-11-25-21)26-22(29)19(13-16(3)4)27-23(30)31-14-17-8-6-5-7-9-17/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/f/h24,26-27H

InChI_3D 1S/C23H32N4O4/c1-15(2)12-18(20(28)21-24-10-11-25-21)26-22(29)19(13-16(3)4)27-23(30)31-14-17-8-6-5-7-9-17/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/t18-,19-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,18,19,17,22,23,8,20,21,10,9,11,12,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(24,25)/F:13,14,15,16,1,2,3,4,5,7,6,18,19,17,22,23,8,20,21,10,9,11,12,25,24,26,27,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;;;;;;;s8;;;s10s18;s11s19;s13s14s18;s15s16s19;s6d9;s7s9;s11s20;s12s21;d10;d11;d12;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s26;s27;/rC:7.4632,8.164,0;6.4859,8.376,0;7.7738,7.2134,0;5.8123,7.6299,0;7.1002,6.4673,0;;-.3065,.9519,0;6.116,6.6717,0;1.3131,.9519,0;2.2646,1.2597,0;1.9407,3.8855,0;3.7979,5.3964,0;4.6387,2.797,0;5.4074,1.6099,0;-.015,4.3039,0;-.7837,5.491,0;5.4459,5.9295,0;3.4516,2.0283,0;1.1721,5.0726,0;2.4738,2.2375,0;2.1499,4.8634,0;4.4295,1.8191,0;.1942,5.2818,0;1.0014,0,0;.5007,1.5426,0;2.683,3.2154,0;3.1278,4.6542,0;3.0068,.5895,0;.9893,3.5778,0;3.4902,6.3479,0;4.7758,5.1872,0;7.7983,8.5351,0;6.3328,8.852,0;8.2628,7.1095,0;5.3237,7.7359,0;7.2554,5.992,0;-.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;.4739,4.1993,0;-.5039,4.4085,0;-.1196,3.815,0;-.8883,5.0021,0;-.6791,5.9799,0;-1.2726,5.5956,0;5.0748,6.2645,0;5.817,5.5944,0;3.5563,2.5173,0;3.347,1.5394,0;1.0675,4.5837,0;1.2767,5.5615,0;1.9848,2.3421,0;2.2545,5.3523,0;4.3249,1.3302,0;.2988,5.7707,0;.4999,2.0426,0;3.1587,3.3693,0;3.2817,4.1784,0;

Duplicates CHEMBL102271

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102271.sdf

Formula	C₂₃H₃₂N₄O₄
MW	428.53
InChIKey	DFURGTGXWAWNSJ-SDLMPETONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	2
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	3.94
logP	4.2462
PSA	113.18
MR	118.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.54344
PM7_Total_Energy_ev	-5183.7193
PM7_Electronic_Energy_ev	-47478.73126
PM7_Dipole_Debye	0.87762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	449.86
PM7_COSMO_Volue_cubic_ang	554.82
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.7884296343774384
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-(1~{H}-imidazole-2-carbonyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)c2ncc[nH]2)CC(C)C)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)c1[nH]ccn1)CC(C)C)NC(=O)OCc1ccccc1)C
InChI	1/C23H32N4O4/c1-15(2)12-18(20(28)21-24-10-11-25-21)26-22(29)19(13-16(3)4)27-23(30)31-14-17-8-6-5-7-9-17/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/f/h24,26-27H
InChI_3D	1S/C23H32N4O4/c1-15(2)12-18(20(28)21-24-10-11-25-21)26-22(29)19(13-16(3)4)27-23(30)31-14-17-8-6-5-7-9-17/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/t18-,19-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,18,19,17,22,23,8,20,21,10,9,11,12,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(24,25)/F:13,14,15,16,1,2,3,4,5,7,6,18,19,17,22,23,8,20,21,10,9,11,12,25,24,26,27,28,29,30,31/E:(1,2)(3,4)(6,7)(8,9)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;;;;;;;s8;;;s10s18;s11s19;s13s14s18;s15s16s19;s6d9;s7s9;s11s20;s12s21;d10;d11;d12;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s26;s27;/rC:7.4632,8.164,0;6.4859,8.376,0;7.7738,7.2134,0;5.8123,7.6299,0;7.1002,6.4673,0;;-.3065,.9519,0;6.116,6.6717,0;1.3131,.9519,0;2.2646,1.2597,0;1.9407,3.8855,0;3.7979,5.3964,0;4.6387,2.797,0;5.4074,1.6099,0;-.015,4.3039,0;-.7837,5.491,0;5.4459,5.9295,0;3.4516,2.0283,0;1.1721,5.0726,0;2.4738,2.2375,0;2.1499,4.8634,0;4.4295,1.8191,0;.1942,5.2818,0;1.0014,0,0;.5007,1.5426,0;2.683,3.2154,0;3.1278,4.6542,0;3.0068,.5895,0;.9893,3.5778,0;3.4902,6.3479,0;4.7758,5.1872,0;7.7983,8.5351,0;6.3328,8.852,0;8.2628,7.1095,0;5.3237,7.7359,0;7.2554,5.992,0;-.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;.4739,4.1993,0;-.5039,4.4085,0;-.1196,3.815,0;-.8883,5.0021,0;-.6791,5.9799,0;-1.2726,5.5956,0;5.0748,6.2645,0;5.817,5.5944,0;3.5563,2.5173,0;3.347,1.5394,0;1.0675,4.5837,0;1.2767,5.5615,0;1.9848,2.3421,0;2.2545,5.3523,0;4.3249,1.3302,0;.2988,5.7707,0;.4999,2.0426,0;3.1587,3.3693,0;3.2817,4.1784,0;
Duplicates	CHEMBL102271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102271.sdf