CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102428_p0 (2577)

Formula C₄₀H₅₅N₅O₆

MW 701.9

InChIKey ULCLWNYLBCRHKU-MJFCMENWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 108

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.98

logP 6.1942

PSA 157.89

MR 198.811

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.80932

PM7_Total_Energy_ev -8360.44628

PM7_Electronic_Energy_ev -104366.07467

PM7_Dipole_Debye 3.37496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 669.51

PM7_COSMO_Volue_cubic_ang 920.21

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.3023361822578874

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)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)NCc1ccccc1)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)/f/h42-45H

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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-5.366,-1.616,0;-3.0142,9.517,0;-.8675,.4975,0;.8675,.4975,0;-4.4985,-1.1185,0;-6.2335,-1.1185,0;-2.0141,9.5199,0;-3.5167,8.6524,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4985,-.1133,0;-6.2335,-.1133,0;-1.5115,8.6494,0;-3.0141,7.7819,0;0,2.0104,0;-5.366,.3944,0;-2.009,7.7759,0;-4.5,2.8944,0;-3,4.7604,0;1.5,5.6264,0;3.366,7.1264,0;-5.5,4.8944,0;-4.5,5.8944,0;3.5,4.6264,0;4.5,5.6264,0;4.732,7.7604,0;3.732,9.4925,0;5.0981,9.1264,0;0,3.7604,0;-5.366,1.3944,0;-1.134,6.2604,0;-4.5,3.8944,0;-2,4.7604,0;2.5,5.6264,0;-4.5,4.8944,0;3.5,5.6264,0;0,4.7604,0;-1,4.7604,0;4.232,8.6264,0;-5.366,2.3944,0;-3.5,3.8944,0;1,4.7604,0;2.5,6.6264,0;-2,5.7604,0;-3.634,2.3944,0;-3.5,5.6264,0;1,6.4925,0;4.232,6.6264,0;-1,3.7604,0;3.366,8.1264,0;0,-.5,0;-5.366,-2.116,0;-3.2642,9.95,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0659,-1.3692,0;-6.6662,-1.3692,0;-1.7648,9.9533,0;-4.0167,8.6531,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0648,.1354,0;-6.6673,.1354,0;-1.0116,8.6509,0;-3.2654,7.3496,0;-5.5,4.3944,0;-5.5,5.3944,0;-6,4.8944,0;-5,5.8944,0;-4,5.8944,0;-4.5,6.3944,0;4,4.6264,0;3,4.6264,0;3.5,4.1264,0;4.5,5.1264,0;4.5,6.1264,0;5,5.6264,0;5.1651,8.0104,0;4.299,7.5104,0;4.982,7.3274,0;3.299,9.2425,0;4.1651,9.7425,0;3.482,9.9255,0;5.3481,8.6934,0;4.8481,9.5594,0;5.5311,9.3764,0;-.5,3.7604,0;.5,3.7604,0;-4.866,1.3944,0;-5.866,1.3944,0;-.884,5.8274,0;-.701,6.5104,0;-5,3.8944,0;-2,4.2604,0;2.5,5.1264,0;-4,4.8944,0;3.5,6.1264,0;0,5.2604,0;-1,5.2604,0;-5.799,2.6444,0;-3.25,3.4614,0;1.25,4.3274,0;2.067,6.8764,0;-2.433,6.0104,0;-1.433,3.5104,0;

Duplicates CHEMBL102428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p0.sdf

Formula	C₄₀H₅₅N₅O₆
MW	701.9
InChIKey	ULCLWNYLBCRHKU-MJFCMENWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	108
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.98
logP	6.1942
PSA	157.89
MR	198.811
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.80932
PM7_Total_Energy_ev	-8360.44628
PM7_Electronic_Energy_ev	-104366.07467
PM7_Dipole_Debye	3.37496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	669.51
PM7_COSMO_Volue_cubic_ang	920.21
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.3023361822578874
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)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)NCc1ccccc1)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)/f/h42-45H
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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-5.366,-1.616,0;-3.0142,9.517,0;-.8675,.4975,0;.8675,.4975,0;-4.4985,-1.1185,0;-6.2335,-1.1185,0;-2.0141,9.5199,0;-3.5167,8.6524,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4985,-.1133,0;-6.2335,-.1133,0;-1.5115,8.6494,0;-3.0141,7.7819,0;0,2.0104,0;-5.366,.3944,0;-2.009,7.7759,0;-4.5,2.8944,0;-3,4.7604,0;1.5,5.6264,0;3.366,7.1264,0;-5.5,4.8944,0;-4.5,5.8944,0;3.5,4.6264,0;4.5,5.6264,0;4.732,7.7604,0;3.732,9.4925,0;5.0981,9.1264,0;0,3.7604,0;-5.366,1.3944,0;-1.134,6.2604,0;-4.5,3.8944,0;-2,4.7604,0;2.5,5.6264,0;-4.5,4.8944,0;3.5,5.6264,0;0,4.7604,0;-1,4.7604,0;4.232,8.6264,0;-5.366,2.3944,0;-3.5,3.8944,0;1,4.7604,0;2.5,6.6264,0;-2,5.7604,0;-3.634,2.3944,0;-3.5,5.6264,0;1,6.4925,0;4.232,6.6264,0;-1,3.7604,0;3.366,8.1264,0;0,-.5,0;-5.366,-2.116,0;-3.2642,9.95,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0659,-1.3692,0;-6.6662,-1.3692,0;-1.7648,9.9533,0;-4.0167,8.6531,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0648,.1354,0;-6.6673,.1354,0;-1.0116,8.6509,0;-3.2654,7.3496,0;-5.5,4.3944,0;-5.5,5.3944,0;-6,4.8944,0;-5,5.8944,0;-4,5.8944,0;-4.5,6.3944,0;4,4.6264,0;3,4.6264,0;3.5,4.1264,0;4.5,5.1264,0;4.5,6.1264,0;5,5.6264,0;5.1651,8.0104,0;4.299,7.5104,0;4.982,7.3274,0;3.299,9.2425,0;4.1651,9.7425,0;3.482,9.9255,0;5.3481,8.6934,0;4.8481,9.5594,0;5.5311,9.3764,0;-.5,3.7604,0;.5,3.7604,0;-4.866,1.3944,0;-5.866,1.3944,0;-.884,5.8274,0;-.701,6.5104,0;-5,3.8944,0;-2,4.2604,0;2.5,5.1264,0;-4,4.8944,0;3.5,6.1264,0;0,5.2604,0;-1,5.2604,0;-5.799,2.6444,0;-3.25,3.4614,0;1.25,4.3274,0;2.067,6.8764,0;-2.433,6.0104,0;-1.433,3.5104,0;
Duplicates	CHEMBL102428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102428_p0.sdf