CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104398_p0 (4567)

Formula C₄₄H₅₅N₅O₆

MW 749.95

InChIKey WZBLEGUFGOUOBE-ANNAQYQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 26

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 6.84

logP 6.986

PSA 157.89

MR 213.646

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.66449

PM7_Total_Energy_ev -8850.84184

PM7_Electronic_Energy_ev -111631.11553

PM7_Dipole_Debye 3.24307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 740.13

PM7_COSMO_Volue_cubic_ang 969.86

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.356989144773002

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)CC(C)C)NCc3ccccc3)O)NC(=O)C(C(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)CC(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/f/h46-49H

InChI_3D 1S/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1

AuxInfo 1/1/N:29,30,31,32,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,37,33,35,34,36,41,42,21,23,22,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s25s37;s26;s27;s29s30s37;s31s32s40;s33;s39s43;s25s34;s26s38;s27s43;s28s40;s35s39;d25;d26;d27;d28;s44;s28s36;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;/rC:;1.634,13.1368,0;-3.0052,10.2335,0;6.8391,-.6108,0;-.8675,.4975,0;.8675,.4975,0;2.5015,12.6393,0;.7665,12.6393,0;-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;2.5015,11.6341,0;.7665,11.6341,0;-1.5026,9.3659,0;-3.0051,8.4984,0;5.9715,.8918,0;5.104,-.6108,0;0,2.0104,0;1.634,11.1264,0;-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;4.5,6.6264,0;5.5,7.6264,0;3.5,4.8944,0;4.5,3.8944,0;0,3.7604,0;1.634,10.1264,0;-1.5,7.6264,0;4.2321,.8944,0;3.5,7.6264,0;2.5,7.6264,0;0,6.7604,0;2.5,3.8944,0;4.5,7.6264,0;3.5,3.8944,0;0,4.7604,0;0,5.7604,0;1.634,9.1264,0;1.5,7.6264,0;1,4.7604,0;2.5,2.8944,0;-1,6.7604,0;3.366,9.1264,0;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;1.634,13.6368,0;-3.2552,10.6665,0;7.2721,-.8608,0;-1.3001,.2469,0;1.3001,.2469,0;2.9341,12.89,0;.3338,12.89,0;-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;2.9352,11.3854,0;.3327,11.3854,0;-1.0026,9.3674,0;-3.2564,8.0661,0;5.973,1.3918,0;4.6717,-.862,0;4,6.6264,0;5,6.6264,0;4.5,6.1264,0;5.5,7.1264,0;5.5,8.1264,0;6,7.6264,0;3,4.8944,0;4,4.8944,0;3.5,5.3944,0;4.5,4.3944,0;4.5,3.3944,0;5,3.8944,0;.5,3.7604,0;-.5,3.7604,0;2.134,10.1264,0;1.134,10.1264,0;-1.067,7.8764,0;-1.933,7.3764,0;4.4821,1.3274,0;3.9821,.4614,0;3.5,7.1264,0;3.5,8.1264,0;2.5,7.1264,0;0,7.2604,0;2.5,4.3944,0;4.5,8.1264,0;3.5,3.3944,0;-.5,4.7604,0;.5,5.7604,0;1.201,8.8764,0;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 CHEMBL104398_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p0.sdf

Formula	C₄₄H₅₅N₅O₆
MW	749.95
InChIKey	WZBLEGUFGOUOBE-ANNAQYQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	26
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	6.84
logP	6.986
PSA	157.89
MR	213.646
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.66449
PM7_Total_Energy_ev	-8850.84184
PM7_Electronic_Energy_ev	-111631.11553
PM7_Dipole_Debye	3.24307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	740.13
PM7_COSMO_Volue_cubic_ang	969.86
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.356989144773002
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-3-methyl-butyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)CC(C)C)NCc3ccccc3)O)NC(=O)C(C(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)CC(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/f/h46-49H
InChI_3D	1S/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1
AuxInfo	1/1/N:29,30,31,32,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,37,33,35,34,36,41,42,21,23,22,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s25s37;s26;s27;s29s30s37;s31s32s40;s33;s39s43;s25s34;s26s38;s27s43;s28s40;s35s39;d25;d26;d27;d28;s44;s28s36;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;/rC:;1.634,13.1368,0;-3.0052,10.2335,0;6.8391,-.6108,0;-.8675,.4975,0;.8675,.4975,0;2.5015,12.6393,0;.7665,12.6393,0;-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;2.5015,11.6341,0;.7665,11.6341,0;-1.5026,9.3659,0;-3.0051,8.4984,0;5.9715,.8918,0;5.104,-.6108,0;0,2.0104,0;1.634,11.1264,0;-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;4.5,6.6264,0;5.5,7.6264,0;3.5,4.8944,0;4.5,3.8944,0;0,3.7604,0;1.634,10.1264,0;-1.5,7.6264,0;4.2321,.8944,0;3.5,7.6264,0;2.5,7.6264,0;0,6.7604,0;2.5,3.8944,0;4.5,7.6264,0;3.5,3.8944,0;0,4.7604,0;0,5.7604,0;1.634,9.1264,0;1.5,7.6264,0;1,4.7604,0;2.5,2.8944,0;-1,6.7604,0;3.366,9.1264,0;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;1.634,13.6368,0;-3.2552,10.6665,0;7.2721,-.8608,0;-1.3001,.2469,0;1.3001,.2469,0;2.9341,12.89,0;.3338,12.89,0;-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;2.9352,11.3854,0;.3327,11.3854,0;-1.0026,9.3674,0;-3.2564,8.0661,0;5.973,1.3918,0;4.6717,-.862,0;4,6.6264,0;5,6.6264,0;4.5,6.1264,0;5.5,7.1264,0;5.5,8.1264,0;6,7.6264,0;3,4.8944,0;4,4.8944,0;3.5,5.3944,0;4.5,4.3944,0;4.5,3.3944,0;5,3.8944,0;.5,3.7604,0;-.5,3.7604,0;2.134,10.1264,0;1.134,10.1264,0;-1.067,7.8764,0;-1.933,7.3764,0;4.4821,1.3274,0;3.9821,.4614,0;3.5,7.1264,0;3.5,8.1264,0;2.5,7.1264,0;0,7.2604,0;2.5,4.3944,0;4.5,8.1264,0;3.5,3.3944,0;-.5,4.7604,0;.5,5.7604,0;1.201,8.8764,0;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	CHEMBL104398_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p0.sdf