CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102428_p7 (2578)

Formula C₄₀H₅₆N₅O₆

MW 702.91

InChIKey ULCLWNYLBCRHKU-RERNSBIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 109

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.98

logP 4.7771

PSA 162.47

MR 200.069

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.18426

PM7_Total_Energy_ev -8368.31394

PM7_Electronic_Energy_ev -106511.2328

PM7_Dipole_Debye 1.63586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.542

PM7_LUMO_Energy_ev -2.973

PM7_COSMO_Area_square_ang 657.82

PM7_COSMO_Volue_cubic_ang 926.15

PM7_Electron_Affinity_ev 2.973

PM7_Ionization_Energy_ev 11.542

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -7.2575

PM7_Electronigativity_ev 7.2575

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 6.146727301902206

OPENEYE_Name benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C

InChI 1/C40H55N5O6/c1-26(2)32(36(47)42-25-30-21-15-10-16-22-30)44-38(49)34(41-24-29-19-13-9-14-20-29)35(46)31(23-28-17-11-8-12-18-28)43-37(48)33(27(3)4)45-39(50)51-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/fC40H56N5O6/h41-45H/q+1

InChI_3D 1S/C40H55N5O6/c1-26(2)32(36(47)42-25-30-21-15-10-16-22-30)44-38(49)34(41-24-29-19-13-9-14-20-29)35(46)31(23-28-17-11-8-12-18-28)43-37(48)33(27(3)4)45-39(50)51-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/t31-,32-,33-,34+,35+/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,28,29,1,3,2,4,5,8,9,6,7,10,11,14,15,12,13,30,32,31,36,37,16,18,17,38,33,35,34,39,19,21,20,22,40,45,41,43,42,44,50,46,48,47,49,51/E:(1,2)(3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;;;s16;s17;s18;s19;s20;s21;s23s24s33;s25s26s35;s30;s34s38;s27s28s29;s19s31;s20s33;s21s38;s22s35;s32s34;d19;d20;d21;d22;s39;s22s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s44;s45;s50;s45;/rC:;7.4887,6.7462,0;0,12.5208,0;-.8675,.4975,0;.8675,.4975,0;6.6241,6.2437,0;7.4916,7.7463,0;.8675,12.0233,0;-.8675,12.0233,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,6.7463,0;6.621,8.2489,0;.8675,11.0181,0;-.8675,11.0181,0;0,2.0104,0;5.7476,7.7514,0;0,10.5104,0;2.5,8.6264,0;1,6.7604,0;-1.5,3.8944,0;-3.366,5.3944,0;3.5,6.6264,0;2.5,5.6264,0;-3.5,2.8944,0;-4.5,3.8944,0;-5.0981,7.3944,0;-4.7321,6.0283,0;-3.7321,7.7604,0;0,3.7604,0;4.232,8.6264,0;0,8.7604,0;2.5,7.6264,0;0,6.7604,0;-2.5,3.8944,0;2.5,6.6264,0;-3.5,3.8944,0;0,4.7604,0;0,5.7604,0;-4.2321,6.8944,0;3.366,9.1264,0;1.5,7.6264,0;-1,4.7604,0;-2.5,4.8944,0;0,7.7604,0;1.634,9.1264,0;1.5,5.8944,0;-1,3.0283,0;-4.2321,4.8944,0;1,5.7604,0;-3.366,6.3944,0;0,-.5,0;7.9217,6.4962,0;0,13.0208,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,5.7437,0;7.9249,7.9956,0;1.3001,12.2739,0;-1.3002,12.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,6.495,0;6.6225,8.7488,0;1.3012,10.7694,0;-1.3013,10.7694,0;3.5,7.1264,0;3.5,6.1264,0;4,6.6264,0;3,5.6264,0;2,5.6264,0;2.5,5.1264,0;-3,2.8944,0;-4,2.8944,0;-3.5,2.3944,0;-4.5,3.3944,0;-4.5,4.3944,0;-5,3.8944,0;-4.8481,7.8274,0;-5.3481,6.9614,0;-5.5311,7.6444,0;-5.1651,6.2783,0;-4.299,5.7783,0;-4.9821,5.5953,0;-4.1651,8.0104,0;-3.299,7.5104,0;-3.4821,8.1934,0;-.5,3.7604,0;.5,3.7604,0;3.982,8.1934,0;4.482,9.0594,0;.5,8.7604,0;-.5,8.7604,0;3,7.6264,0;-.5,6.7604,0;-2.5,3.3944,0;2,6.6264,0;-3.5,4.3944,0;.5,4.7604,0;-.5,5.7604,0;3.366,9.6264,0;1.25,8.0594,0;-1.25,5.1934,0;-2.067,5.1444,0;.5,7.7604,0;1.25,5.3274,0;-.5,7.7604,0;

Duplicates CHEMBL102428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p7.sdf

Formula	C₄₀H₅₆N₅O₆
MW	702.91
InChIKey	ULCLWNYLBCRHKU-RERNSBIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	109
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.98
logP	4.7771
PSA	162.47
MR	200.069
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.18426
PM7_Total_Energy_ev	-8368.31394
PM7_Electronic_Energy_ev	-106511.2328
PM7_Dipole_Debye	1.63586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.542
PM7_LUMO_Energy_ev	-2.973
PM7_COSMO_Area_square_ang	657.82
PM7_COSMO_Volue_cubic_ang	926.15
PM7_Electron_Affinity_ev	2.973
PM7_Ionization_Energy_ev	11.542
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-7.2575
PM7_Electronigativity_ev	7.2575
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	6.146727301902206
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C
InChI	1/C40H55N5O6/c1-26(2)32(36(47)42-25-30-21-15-10-16-22-30)44-38(49)34(41-24-29-19-13-9-14-20-29)35(46)31(23-28-17-11-8-12-18-28)43-37(48)33(27(3)4)45-39(50)51-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/fC40H56N5O6/h41-45H/q+1
InChI_3D	1S/C40H55N5O6/c1-26(2)32(36(47)42-25-30-21-15-10-16-22-30)44-38(49)34(41-24-29-19-13-9-14-20-29)35(46)31(23-28-17-11-8-12-18-28)43-37(48)33(27(3)4)45-39(50)51-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/t31-,32-,33-,34+,35+/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,28,29,1,3,2,4,5,8,9,6,7,10,11,14,15,12,13,30,32,31,36,37,16,18,17,38,33,35,34,39,19,21,20,22,40,45,41,43,42,44,50,46,48,47,49,51/E:(1,2)(3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;;;s16;s17;s18;s19;s20;s21;s23s24s33;s25s26s35;s30;s34s38;s27s28s29;s19s31;s20s33;s21s38;s22s35;s32s34;d19;d20;d21;d22;s39;s22s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s44;s45;s50;s45;/rC:;7.4887,6.7462,0;0,12.5208,0;-.8675,.4975,0;.8675,.4975,0;6.6241,6.2437,0;7.4916,7.7463,0;.8675,12.0233,0;-.8675,12.0233,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,6.7463,0;6.621,8.2489,0;.8675,11.0181,0;-.8675,11.0181,0;0,2.0104,0;5.7476,7.7514,0;0,10.5104,0;2.5,8.6264,0;1,6.7604,0;-1.5,3.8944,0;-3.366,5.3944,0;3.5,6.6264,0;2.5,5.6264,0;-3.5,2.8944,0;-4.5,3.8944,0;-5.0981,7.3944,0;-4.7321,6.0283,0;-3.7321,7.7604,0;0,3.7604,0;4.232,8.6264,0;0,8.7604,0;2.5,7.6264,0;0,6.7604,0;-2.5,3.8944,0;2.5,6.6264,0;-3.5,3.8944,0;0,4.7604,0;0,5.7604,0;-4.2321,6.8944,0;3.366,9.1264,0;1.5,7.6264,0;-1,4.7604,0;-2.5,4.8944,0;0,7.7604,0;1.634,9.1264,0;1.5,5.8944,0;-1,3.0283,0;-4.2321,4.8944,0;1,5.7604,0;-3.366,6.3944,0;0,-.5,0;7.9217,6.4962,0;0,13.0208,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,5.7437,0;7.9249,7.9956,0;1.3001,12.2739,0;-1.3002,12.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,6.495,0;6.6225,8.7488,0;1.3012,10.7694,0;-1.3013,10.7694,0;3.5,7.1264,0;3.5,6.1264,0;4,6.6264,0;3,5.6264,0;2,5.6264,0;2.5,5.1264,0;-3,2.8944,0;-4,2.8944,0;-3.5,2.3944,0;-4.5,3.3944,0;-4.5,4.3944,0;-5,3.8944,0;-4.8481,7.8274,0;-5.3481,6.9614,0;-5.5311,7.6444,0;-5.1651,6.2783,0;-4.299,5.7783,0;-4.9821,5.5953,0;-4.1651,8.0104,0;-3.299,7.5104,0;-3.4821,8.1934,0;-.5,3.7604,0;.5,3.7604,0;3.982,8.1934,0;4.482,9.0594,0;.5,8.7604,0;-.5,8.7604,0;3,7.6264,0;-.5,6.7604,0;-2.5,3.3944,0;2,6.6264,0;-3.5,4.3944,0;.5,4.7604,0;-.5,5.7604,0;3.366,9.6264,0;1.25,8.0594,0;-1.25,5.1934,0;-2.067,5.1444,0;.5,7.7604,0;1.25,5.3274,0;-.5,7.7604,0;
Duplicates	CHEMBL102428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p7.sdf