CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104648_p0 (4831)

Formula C₄₀H₅₅N₅O₆

MW 701.9

InChIKey SHXKZMZCHBAQLN-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 -244.07675

PM7_Total_Energy_ev -8360.27487

PM7_Electronic_Energy_ev -101973.30483

PM7_Dipole_Debye 4.59365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 705.98

PM7_COSMO_Volue_cubic_ang 910.81

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.340620860927152

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(~{tert}-butylcarbamoyl)-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)NC(C)(C)C)C(C)C)NCc2ccccc2)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/f/h42-45H

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

AuxInfo 1/1/N:23,24,25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,30,31,32,36,37,16,17,18,38,34,35,33,39,20,19,21,22,40,45,42,41,44,43,50,47,46,48,49,51/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;s23s24s34;s25s26s35;s30;s33s38;s27s28s29;s19s35;s20s38;s21s40;s22s34;s31s33;d19;d20;d21;d22;s39;s22s32;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:;4.7566,4.9962,0;-7.7052,7.8816,0;-.8675,.4975,0;.8675,.4975,0;4.7595,5.9963,0;3.892,4.4937,0;-6.8406,8.3842,0;-7.7081,6.8816,0;-.8675,1.5027,0;.8675,1.5027,0;3.889,6.4989,0;3.0215,4.9963,0;-5.97,7.8816,0;-6.8375,6.379,0;0,2.0104,0;3.0155,6.0014,0;-5.9641,6.8764,0;0,7.0104,0;-1.5,4.8764,0;.134,8.5104,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;-1.866,9.5104,0;-2.866,8.5104,0;2.634,9.3764,0;1.634,8.3764,0;1.634,10.3764,0;0,3.0104,0;1.5,6.8764,0;-5.0981,6.3764,0;0,6.0104,0;-2.5,4.8764,0;-.866,8.5104,0;-3.5,4.8764,0;-1.866,8.5104,0;0,4.0104,0;0,5.0104,0;1.634,9.3764,0;-.866,7.5104,0;-1,4.0104,0;.634,9.3764,0;-2.5,5.8764,0;1,6.0104,0;.866,7.5104,0;-1,5.7425,0;.634,7.6444,0;-3.366,7.3764,0;1,5.0104,0;-4.2321,5.8764,0;0,-.5,0;5.1896,4.7462,0;-8.1382,8.1316,0;-1.3001,.2469,0;1.3001,.2469,0;5.1929,6.2456,0;3.8927,3.9937,0;-6.8413,8.8842,0;-8.1414,6.6322,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8905,6.9989,0;2.5892,4.745,0;-5.5378,8.1328,0;-6.839,5.879,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-1.366,9.5104,0;-2.366,9.5104,0;-1.866,10.0104,0;-2.866,9.0104,0;-2.866,8.0104,0;-3.366,8.5104,0;2.634,9.8764,0;2.634,8.8764,0;3.134,9.3764,0;1.134,8.3764,0;2.134,8.3764,0;1.634,7.8764,0;1.134,10.3764,0;2.134,10.3764,0;1.634,10.8764,0;-.5,3.0104,0;.5,3.0104,0;1.067,7.1264,0;1.75,7.3094,0;-4.8481,6.8094,0;-5.3481,5.9434,0;-.5,6.0104,0;-2.5,4.3764,0;-.866,9.0104,0;-3.5,5.3764,0;-1.866,8.0104,0;.5,4.0104,0;-.5,5.0104,0;-1.299,7.2604,0;-1.25,3.5774,0;.384,9.8094,0;-2.067,6.1264,0;1.25,5.5774,0;1.25,4.5774,0;

Duplicates CHEMBL104648_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p0.sdf

Formula	C₄₀H₅₅N₅O₆
MW	701.9
InChIKey	SHXKZMZCHBAQLN-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	-244.07675
PM7_Total_Energy_ev	-8360.27487
PM7_Electronic_Energy_ev	-101973.30483
PM7_Dipole_Debye	4.59365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	705.98
PM7_COSMO_Volue_cubic_ang	910.81
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.340620860927152
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(~{tert}-butylcarbamoyl)-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)NC(C)(C)C)C(C)C)NCc2ccccc2)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/f/h42-45H
InChI_3D	1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/t31-,32-,33-,34+,35+/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,30,31,32,36,37,16,17,18,38,34,35,33,39,20,19,21,22,40,45,42,41,44,43,50,47,46,48,49,51/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;s23s24s34;s25s26s35;s30;s33s38;s27s28s29;s19s35;s20s38;s21s40;s22s34;s31s33;d19;d20;d21;d22;s39;s22s32;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:;4.7566,4.9962,0;-7.7052,7.8816,0;-.8675,.4975,0;.8675,.4975,0;4.7595,5.9963,0;3.892,4.4937,0;-6.8406,8.3842,0;-7.7081,6.8816,0;-.8675,1.5027,0;.8675,1.5027,0;3.889,6.4989,0;3.0215,4.9963,0;-5.97,7.8816,0;-6.8375,6.379,0;0,2.0104,0;3.0155,6.0014,0;-5.9641,6.8764,0;0,7.0104,0;-1.5,4.8764,0;.134,8.5104,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;-1.866,9.5104,0;-2.866,8.5104,0;2.634,9.3764,0;1.634,8.3764,0;1.634,10.3764,0;0,3.0104,0;1.5,6.8764,0;-5.0981,6.3764,0;0,6.0104,0;-2.5,4.8764,0;-.866,8.5104,0;-3.5,4.8764,0;-1.866,8.5104,0;0,4.0104,0;0,5.0104,0;1.634,9.3764,0;-.866,7.5104,0;-1,4.0104,0;.634,9.3764,0;-2.5,5.8764,0;1,6.0104,0;.866,7.5104,0;-1,5.7425,0;.634,7.6444,0;-3.366,7.3764,0;1,5.0104,0;-4.2321,5.8764,0;0,-.5,0;5.1896,4.7462,0;-8.1382,8.1316,0;-1.3001,.2469,0;1.3001,.2469,0;5.1929,6.2456,0;3.8927,3.9937,0;-6.8413,8.8842,0;-8.1414,6.6322,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8905,6.9989,0;2.5892,4.745,0;-5.5378,8.1328,0;-6.839,5.879,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-1.366,9.5104,0;-2.366,9.5104,0;-1.866,10.0104,0;-2.866,9.0104,0;-2.866,8.0104,0;-3.366,8.5104,0;2.634,9.8764,0;2.634,8.8764,0;3.134,9.3764,0;1.134,8.3764,0;2.134,8.3764,0;1.634,7.8764,0;1.134,10.3764,0;2.134,10.3764,0;1.634,10.8764,0;-.5,3.0104,0;.5,3.0104,0;1.067,7.1264,0;1.75,7.3094,0;-4.8481,6.8094,0;-5.3481,5.9434,0;-.5,6.0104,0;-2.5,4.3764,0;-.866,9.0104,0;-3.5,5.3764,0;-1.866,8.0104,0;.5,4.0104,0;-.5,5.0104,0;-1.299,7.2604,0;-1.25,3.5774,0;.384,9.8094,0;-2.067,6.1264,0;1.25,5.5774,0;1.25,4.5774,0;
Duplicates	CHEMBL104648_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p0.sdf