CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104966_p0 (5154)

Formula C₄₄H₅₅N₅O₆

MW 749.95

InChIKey FLCJUYJOFGNZSU-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 25

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 6.91

logP 6.986

PSA 157.89

MR 213.386

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.88829

PM7_Total_Energy_ev -8850.81165

PM7_Electronic_Energy_ev -113386.77085

PM7_Dipole_Debye 2.12468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 697.85

PM7_COSMO_Volue_cubic_ang 963.99

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.292620491259128

OPENEYE_Name benzyl ~{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]-2,2-dimethyl-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)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(C)(C)C)OCc1ccccc1

InChI 1/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/f/h46-49H

InChI_3D 1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t35-,36-,37+,38+,39+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,34,36,35,37,41,21,23,22,24,42,38,39,43,40,25,26,27,28,44,49,45,47,46,48,54,50,51,52,53,55/E:(1,2)(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/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;s25;s26;s27;s29s30s38;s34;s39s42;s31s32s33s40;s25s35;s26s38;s27s42;s28s40;s36s39;d25;d26;d27;d28;s43;s28s37;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s49;s54;/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;3.5,6.6264,0;2.5,5.6264,0;-4.5,3.8944,0;-3.5,2.8944,0;-3.5,4.8944,0;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;-3.5,3.8944,0;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;3.5,7.1264,0;3.5,6.1264,0;4,6.6264,0;3,5.6264,0;2,5.6264,0;2.5,5.1264,0;-4.5,4.3944,0;-4.5,3.3944,0;-5,3.8944,0;-4,2.8944,0;-3,2.8944,0;-3.5,2.3944,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-.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 CHEMBL104966_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p0.sdf

Formula	C₄₄H₅₅N₅O₆
MW	749.95
InChIKey	FLCJUYJOFGNZSU-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	25
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	6.91
logP	6.986
PSA	157.89
MR	213.386
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.88829
PM7_Total_Energy_ev	-8850.81165
PM7_Electronic_Energy_ev	-113386.77085
PM7_Dipole_Debye	2.12468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	697.85
PM7_COSMO_Volue_cubic_ang	963.99
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.292620491259128
OPENEYE_Name	benzyl ~{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]-2,2-dimethyl-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)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(C)(C)C)OCc1ccccc1
InChI	1/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/f/h46-49H
InChI_3D	1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t35-,36-,37+,38+,39+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,34,36,35,37,41,21,23,22,24,42,38,39,43,40,25,26,27,28,44,49,45,47,46,48,54,50,51,52,53,55/E:(1,2)(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/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;s25;s26;s27;s29s30s38;s34;s39s42;s31s32s33s40;s25s35;s26s38;s27s42;s28s40;s36s39;d25;d26;d27;d28;s43;s28s37;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s49;s54;/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;3.5,6.6264,0;2.5,5.6264,0;-4.5,3.8944,0;-3.5,2.8944,0;-3.5,4.8944,0;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;-3.5,3.8944,0;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;3.5,7.1264,0;3.5,6.1264,0;4,6.6264,0;3,5.6264,0;2,5.6264,0;2.5,5.1264,0;-4.5,4.3944,0;-4.5,3.3944,0;-5,3.8944,0;-4,2.8944,0;-3,2.8944,0;-3.5,2.3944,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-.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	CHEMBL104966_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p0.sdf