CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107849_s0_p0 (8396)

Formula C₂₇H₃₆N₄O₆

MW 512.6

InChIKey VXCQWLSBBQXTFW-WBWGZOKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.72

logP 2.7278

PSA 159.85

MR 137.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.41409

PM7_Total_Energy_ev -6320.10582

PM7_Electronic_Energy_ev -61593.99965

PM7_Dipole_Debye 3.18498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 517.64

PM7_COSMO_Volue_cubic_ang 645.4

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 9.347

PM7_Global_Hardness_ev 4.6735

PM7_Global_Softness_ev 0.21397239756071468

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.168375

PM7_Electrophilicity_ev 2.529571654006633

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},3~{R})-4-[[(1~{S})-2-[(2-amino-2-oxo-ethyl)amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-3-hydroxy-2-oxo-butyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)C(CNC(C(=O)NCC(=O)N)Cc2ccccc2)O)NC(=O)OC(C)(C)C

Canonical_SMILES NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O

InChI 1/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/f/h30-31H,28H2

InChI_3D 1S/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/t20-,21-,22+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,23,22,11,12,24,26,25,14,13,15,16,27,28,31,29,30,36,33,32,34,35,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;s14;;s13s20;s13s23;s15s21;s17s18s19;s14;s15s22;s16s24;s23s26;d13;d14;d15;d16;s25;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s30;s31;s36;/rC:;-7.5104,6.6085,0;-.8675,.4975,0;.8675,.4975,0;-7.0129,5.741,0;-7.0129,7.476,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0077,5.741,0;-6.0077,7.476,0;0,2.0104,0;-5.5,6.6085,0;-1,4.0104,0;-2.634,10.1085,0;-3.5,7.6085,0;1.5,4.8764,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;0,3.0104,0;-4.5,6.6085,0;-2.634,9.1085,0;-2,5.7425,0;0,4.0104,0;-1.5,4.8764,0;-3.5,6.6085,0;3,5.7425,0;-1.7679,10.6085,0;-2.634,8.1085,0;1,4.0104,0;-2.5,6.6085,0;-1.5,3.1444,0;-3.5,10.6085,0;-4.366,8.1085,0;1,5.7425,0;-2.366,4.3764,0;2.5,4.8764,0;0,-.5,0;-8.0104,6.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2635,5.3083,0;-7.2635,7.9086,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.759,5.3072,0;-5.759,7.9097,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-.5,3.0104,0;.5,3.0104,0;-4.5,6.1085,0;-4.5,7.1085,0;-3.134,9.1085,0;-2.134,9.1085,0;-2.433,5.4925,0;-1.567,5.9925,0;0,4.5104,0;-1.067,5.1264,0;-3.5,6.1085,0;-1.3349,10.3585,0;-1.7679,11.1085,0;-2.201,7.8585,0;1.25,3.5774,0;-2.25,7.0415,0;-2.366,3.8764,0;

Duplicates CHEMBL107849_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p0.sdf

Formula	C₂₇H₃₆N₄O₆
MW	512.6
InChIKey	VXCQWLSBBQXTFW-WBWGZOKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.72
logP	2.7278
PSA	159.85
MR	137.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.41409
PM7_Total_Energy_ev	-6320.10582
PM7_Electronic_Energy_ev	-61593.99965
PM7_Dipole_Debye	3.18498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	517.64
PM7_COSMO_Volue_cubic_ang	645.4
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	9.347
PM7_Global_Hardness_ev	4.6735
PM7_Global_Softness_ev	0.21397239756071468
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.168375
PM7_Electrophilicity_ev	2.529571654006633
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},3~{R})-4-[[(1~{S})-2-[(2-amino-2-oxo-ethyl)amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-3-hydroxy-2-oxo-butyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)C(CNC(C(=O)NCC(=O)N)Cc2ccccc2)O)NC(=O)OC(C)(C)C
Canonical_SMILES	NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O
InChI	1/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/f/h30-31H,28H2
InChI_3D	1S/C27H36N4O6/c1-27(2,3)37-26(36)31-20(14-18-10-6-4-7-11-18)24(34)22(32)16-29-21(25(35)30-17-23(28)33)15-19-12-8-5-9-13-19/h4-13,20-22,29,32H,14-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)/t20-,21-,22+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,23,22,11,12,24,26,25,14,13,15,16,27,28,31,29,30,36,33,32,34,35,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;s14;;s13s20;s13s23;s15s21;s17s18s19;s14;s15s22;s16s24;s23s26;d13;d14;d15;d16;s25;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s30;s31;s36;/rC:;-7.5104,6.6085,0;-.8675,.4975,0;.8675,.4975,0;-7.0129,5.741,0;-7.0129,7.476,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0077,5.741,0;-6.0077,7.476,0;0,2.0104,0;-5.5,6.6085,0;-1,4.0104,0;-2.634,10.1085,0;-3.5,7.6085,0;1.5,4.8764,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;0,3.0104,0;-4.5,6.6085,0;-2.634,9.1085,0;-2,5.7425,0;0,4.0104,0;-1.5,4.8764,0;-3.5,6.6085,0;3,5.7425,0;-1.7679,10.6085,0;-2.634,8.1085,0;1,4.0104,0;-2.5,6.6085,0;-1.5,3.1444,0;-3.5,10.6085,0;-4.366,8.1085,0;1,5.7425,0;-2.366,4.3764,0;2.5,4.8764,0;0,-.5,0;-8.0104,6.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2635,5.3083,0;-7.2635,7.9086,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.759,5.3072,0;-5.759,7.9097,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-.5,3.0104,0;.5,3.0104,0;-4.5,6.1085,0;-4.5,7.1085,0;-3.134,9.1085,0;-2.134,9.1085,0;-2.433,5.4925,0;-1.567,5.9925,0;0,4.5104,0;-1.067,5.1264,0;-3.5,6.1085,0;-1.3349,10.3585,0;-1.7679,11.1085,0;-2.201,7.8585,0;1.25,3.5774,0;-2.25,7.0415,0;-2.366,3.8764,0;
Duplicates	CHEMBL107849_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107849_s0_p0.sdf