CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103614 (3724)

Formula C₃₀H₃₈N₄O₄

MW 518.65

InChIKey JUNPBJQEJIAZOS-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.79

logP 5.7679

PSA 102.32

MR 147.819

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.43347

PM7_Total_Energy_ev -6124.10234

PM7_Electronic_Energy_ev -62649.24477

PM7_Dipole_Debye 4.74742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 533.6

PM7_COSMO_Volue_cubic_ang 674.95

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.7756357535753575

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

SMILES c1ccc(cc1)Cn2ccnc2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)c1nccn1Cc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C

InChI 1/C30H38N4O4/c1-21(2)17-25(27(35)28-31-15-16-34(28)19-23-11-7-5-8-12-23)32-29(36)26(18-22(3)4)33-30(37)38-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,32,36)(H,33,37)/f/h32-33H

InChI_3D 1S/C30H38N4O4/c1-21(2)17-25(27(35)28-31-15-16-34(28)19-23-11-7-5-8-12-23)32-29(36)26(18-22(3)4)33-30(37)38-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,32,36)(H,33,37)/t25-,26-/m0/s1

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,25,26,23,24,29,30,13,14,27,28,16,15,17,18,31,33,34,32,35,36,37,38/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;s15;;;;;;;s13;s14;;;s16s25;s17s26;s19s20s25;s21s22s26;s11d15;s12s15s23;s17s27;s18s28;d16;d17;d18;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;/rC:.4946,5.553,0;6.5927,-6.4519,0;1.3628,5.0568,0;-.3722,5.0542,0;5.8485,-5.7839,0;7.5451,-6.1469,0;1.3644,4.0516,0;-.3706,4.049,0;6.0588,-4.8009,0;7.7554,-5.1639,0;;-.3065,.9519,0;.4976,3.5426,0;7.0133,-4.486,0;1.3131,.9519,0;2.9782,1.4905,0;5.4141,.458,0;6.6894,-1.8601,0;3.1224,-1.3343,0;1.7101,-1.4064,0;8.2389,.6023,0;8.1667,2.0146,0;.4992,2.5426,0;7.2225,-3.5081,0;3.0503,.0781,0;6.8265,.5301,0;3.7204,.8204,0;6.1564,-.2121,0;2.3802,-.6642,0;7.4966,1.2724,0;1.0014,0,0;.5007,1.5426,0;4.4627,.1502,0;6.8987,-.8822,0;3.1874,2.4683,0;5.6234,1.4359,0;5.738,-2.1679,0;7.4317,-2.5302,0;.4938,6.053,0;6.4881,-6.9408,0;1.7951,5.3081,0;-.8052,5.3041,0;5.373,-5.9385,0;7.9157,-6.4825,0;1.7985,3.8036,0;-.804,3.7996,0;5.6866,-4.467,0;8.2316,-5.0115,0;-.2944,-.4041,0;-.7821,1.1062,0;3.4575,-.9631,0;2.7874,-1.7054,0;3.4936,-1.6693,0;2.0812,-1.7415,0;1.3389,-1.0714,0;1.375,-1.7775,0;7.9038,.2311,0;8.5739,.9734,0;8.61,.2672,0;8.5379,1.6796,0;7.7956,2.3497,0;8.5018,2.3858,0;.9992,2.5434,0;-.0008,2.5418,0;6.7336,-3.4035,0;7.7114,-3.6127,0;3.4214,-.257,0;2.6792,.4132,0;7.1976,.1951,0;6.4554,.8652,0;4.0555,1.1915,0;5.8213,-.5833,0;2.0091,-.3291,0;7.1255,1.6074,0;4.3581,-.3387,0;7.3744,-.7284,0;

Duplicates CHEMBL103614

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103614.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103614.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103614.sdf

Formula	C₃₀H₃₈N₄O₄
MW	518.65
InChIKey	JUNPBJQEJIAZOS-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.79
logP	5.7679
PSA	102.32
MR	147.819
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.43347
PM7_Total_Energy_ev	-6124.10234
PM7_Electronic_Energy_ev	-62649.24477
PM7_Dipole_Debye	4.74742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	533.6
PM7_COSMO_Volue_cubic_ang	674.95
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.7756357535753575
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-(1-benzylimidazole-2-carbonyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)Cn2ccnc2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)c1nccn1Cc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
InChI	1/C30H38N4O4/c1-21(2)17-25(27(35)28-31-15-16-34(28)19-23-11-7-5-8-12-23)32-29(36)26(18-22(3)4)33-30(37)38-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,32,36)(H,33,37)/f/h32-33H
InChI_3D	1S/C30H38N4O4/c1-21(2)17-25(27(35)28-31-15-16-34(28)19-23-11-7-5-8-12-23)32-29(36)26(18-22(3)4)33-30(37)38-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,32,36)(H,33,37)/t25-,26-/m0/s1
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,25,26,23,24,29,30,13,14,27,28,16,15,17,18,31,33,34,32,35,36,37,38/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;s15;;;;;;;s13;s14;;;s16s25;s17s26;s19s20s25;s21s22s26;s11d15;s12s15s23;s17s27;s18s28;d16;d17;d18;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;/rC:.4946,5.553,0;6.5927,-6.4519,0;1.3628,5.0568,0;-.3722,5.0542,0;5.8485,-5.7839,0;7.5451,-6.1469,0;1.3644,4.0516,0;-.3706,4.049,0;6.0588,-4.8009,0;7.7554,-5.1639,0;;-.3065,.9519,0;.4976,3.5426,0;7.0133,-4.486,0;1.3131,.9519,0;2.9782,1.4905,0;5.4141,.458,0;6.6894,-1.8601,0;3.1224,-1.3343,0;1.7101,-1.4064,0;8.2389,.6023,0;8.1667,2.0146,0;.4992,2.5426,0;7.2225,-3.5081,0;3.0503,.0781,0;6.8265,.5301,0;3.7204,.8204,0;6.1564,-.2121,0;2.3802,-.6642,0;7.4966,1.2724,0;1.0014,0,0;.5007,1.5426,0;4.4627,.1502,0;6.8987,-.8822,0;3.1874,2.4683,0;5.6234,1.4359,0;5.738,-2.1679,0;7.4317,-2.5302,0;.4938,6.053,0;6.4881,-6.9408,0;1.7951,5.3081,0;-.8052,5.3041,0;5.373,-5.9385,0;7.9157,-6.4825,0;1.7985,3.8036,0;-.804,3.7996,0;5.6866,-4.467,0;8.2316,-5.0115,0;-.2944,-.4041,0;-.7821,1.1062,0;3.4575,-.9631,0;2.7874,-1.7054,0;3.4936,-1.6693,0;2.0812,-1.7415,0;1.3389,-1.0714,0;1.375,-1.7775,0;7.9038,.2311,0;8.5739,.9734,0;8.61,.2672,0;8.5379,1.6796,0;7.7956,2.3497,0;8.5018,2.3858,0;.9992,2.5434,0;-.0008,2.5418,0;6.7336,-3.4035,0;7.7114,-3.6127,0;3.4214,-.257,0;2.6792,.4132,0;7.1976,.1951,0;6.4554,.8652,0;4.0555,1.1915,0;5.8213,-.5833,0;2.0091,-.3291,0;7.1255,1.6074,0;4.3581,-.3387,0;7.3744,-.7284,0;
Duplicates	CHEMBL103614
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103614.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103614.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103614.sdf