CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102328_p0 (2482)

Formula C₄₁H₄₉N₅O₆

MW 707.87

InChIKey DCQDUHWLKDMVNO-FERJRKOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 104

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 5.6

logP 5.9598

PSA 157.89

MR 199.225

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.47121

PM7_Total_Energy_ev -8400.8669

PM7_Electronic_Energy_ev -101156.85863

PM7_Dipole_Debye 4.35739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 675.71

PM7_COSMO_Volue_cubic_ang 913.41

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.3829439124487006

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C)NC(=O)OCc4ccccc4

Canonical_SMILES O=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)OCc1ccccc1

InChI 1/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/f/h43-46H

InChI_3D 1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t29-,34-,35-,36+,37+/m0/s1

AuxInfo 1/1/N:30,31,29,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,34,33,35,39,38,21,23,22,24,40,36,37,41,27,25,26,28,46,42,45,44,43,51,49,47,48,50,52/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;;s21;s22;s23;s24;s25;s26;s27s29;s30s31s36;s32;s37s40;s25s33;s26s36;s27s40;s28s38;s34s37;d25;d26;d27;d28;s41;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s51;/rC:;3.366,13.1368,0;-3.0052,10.2335,0;-6.8391,-.6108,0;-.8675,.4975,0;.8675,.4975,0;2.4985,12.6393,0;4.2335,12.6393,0;-2.0052,10.2364,0;-3.5077,9.3689,0;-6.842,.3892,0;-5.9745,-1.1134,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,11.6341,0;4.2335,11.6341,0;-1.5026,9.3659,0;-3.0051,8.4984,0;-5.9715,.8918,0;-5.104,-.6108,0;0,2.0104,0;3.366,11.1264,0;-2,8.4925,0;-5.0981,.3944,0;2.5,8.6264,0;1,6.7604,0;-1.5,3.8944,0;-3.366,2.3944,0;-3.5,3.8944,0;3.5,6.6264,0;2.5,5.6264,0;0,3.7604,0;3.366,10.1264,0;-1.5,7.6264,0;-4.2321,.8944,0;2.5,7.6264,0;0,6.7604,0;-2.5,3.8944,0;2.5,6.6264,0;0,4.7604,0;0,5.7604,0;3.366,9.1264,0;1.5,7.6264,0;-1,4.7604,0;-2.5,2.8944,0;-1,6.7604,0;1.634,9.1264,0;1.5,5.8944,0;-1,3.0283,0;-4.2321,2.8944,0;1,5.7604,0;-3.366,1.3944,0;0,-.5,0;3.366,13.6368,0;-3.2552,10.6665,0;-7.2721,-.8608,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,12.89,0;4.6662,12.89,0;-1.7558,10.6698,0;-4.0077,9.3696,0;-7.2754,.6386,0;-5.9753,-1.6134,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,11.3854,0;4.6673,11.3854,0;-1.0026,9.3674,0;-3.2564,8.0661,0;-5.973,1.3918,0;-4.6717,-.862,0;-3.5,3.3944,0;-3.5,4.3944,0;-4,3.8944,0;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;-.5,3.7604,0;.5,3.7604,0;2.866,10.1264,0;3.866,10.1264,0;-1.067,7.8764,0;-1.933,7.3764,0;-4.4821,1.3274,0;-3.9821,.4614,0;3,7.6264,0;0,7.2604,0;-2.5,4.3944,0;2,6.6264,0;.5,4.7604,0;-.5,5.7604,0;3.799,8.8764,0;1.25,8.0594,0;-1.25,5.1934,0;-2.067,2.6444,0;-1.25,6.3274,0;1.25,5.3274,0;

Duplicates CHEMBL102328_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p0.sdf

Formula	C₄₁H₄₉N₅O₆
MW	707.87
InChIKey	DCQDUHWLKDMVNO-FERJRKOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	104
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	5.6
logP	5.9598
PSA	157.89
MR	199.225
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.47121
PM7_Total_Energy_ev	-8400.8669
PM7_Electronic_Energy_ev	-101156.85863
PM7_Dipole_Debye	4.35739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	675.71
PM7_COSMO_Volue_cubic_ang	913.41
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.3829439124487006
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=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)OCc1ccccc1
InChI	1/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/f/h43-46H
InChI_3D	1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t29-,34-,35-,36+,37+/m0/s1
AuxInfo	1/1/N:30,31,29,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,34,33,35,39,38,21,23,22,24,40,36,37,41,27,25,26,28,46,42,45,44,43,51,49,47,48,50,52/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;;s21;s22;s23;s24;s25;s26;s27s29;s30s31s36;s32;s37s40;s25s33;s26s36;s27s40;s28s38;s34s37;d25;d26;d27;d28;s41;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s51;/rC:;3.366,13.1368,0;-3.0052,10.2335,0;-6.8391,-.6108,0;-.8675,.4975,0;.8675,.4975,0;2.4985,12.6393,0;4.2335,12.6393,0;-2.0052,10.2364,0;-3.5077,9.3689,0;-6.842,.3892,0;-5.9745,-1.1134,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,11.6341,0;4.2335,11.6341,0;-1.5026,9.3659,0;-3.0051,8.4984,0;-5.9715,.8918,0;-5.104,-.6108,0;0,2.0104,0;3.366,11.1264,0;-2,8.4925,0;-5.0981,.3944,0;2.5,8.6264,0;1,6.7604,0;-1.5,3.8944,0;-3.366,2.3944,0;-3.5,3.8944,0;3.5,6.6264,0;2.5,5.6264,0;0,3.7604,0;3.366,10.1264,0;-1.5,7.6264,0;-4.2321,.8944,0;2.5,7.6264,0;0,6.7604,0;-2.5,3.8944,0;2.5,6.6264,0;0,4.7604,0;0,5.7604,0;3.366,9.1264,0;1.5,7.6264,0;-1,4.7604,0;-2.5,2.8944,0;-1,6.7604,0;1.634,9.1264,0;1.5,5.8944,0;-1,3.0283,0;-4.2321,2.8944,0;1,5.7604,0;-3.366,1.3944,0;0,-.5,0;3.366,13.6368,0;-3.2552,10.6665,0;-7.2721,-.8608,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,12.89,0;4.6662,12.89,0;-1.7558,10.6698,0;-4.0077,9.3696,0;-7.2754,.6386,0;-5.9753,-1.6134,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,11.3854,0;4.6673,11.3854,0;-1.0026,9.3674,0;-3.2564,8.0661,0;-5.973,1.3918,0;-4.6717,-.862,0;-3.5,3.3944,0;-3.5,4.3944,0;-4,3.8944,0;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;-.5,3.7604,0;.5,3.7604,0;2.866,10.1264,0;3.866,10.1264,0;-1.067,7.8764,0;-1.933,7.3764,0;-4.4821,1.3274,0;-3.9821,.4614,0;3,7.6264,0;0,7.2604,0;-2.5,4.3944,0;2,6.6264,0;.5,4.7604,0;-.5,5.7604,0;3.799,8.8764,0;1.25,8.0594,0;-1.25,5.1934,0;-2.067,2.6444,0;-1.25,6.3274,0;1.25,5.3274,0;
Duplicates	CHEMBL102328_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p0.sdf