CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105188_p0 (5385)

Formula C₄₂H₅₀N₆O₇

MW 750.89

InChIKey TVDFBDUUUUHTCI-MDSPGLPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.87

logP 5.5156

PSA 200.98

MR 206.94

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.56139

PM7_Total_Energy_ev -9019.22384

PM7_Electronic_Energy_ev -112928.71748

PM7_Dipole_Debye 4.45318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 699.22

PM7_COSMO_Volue_cubic_ang 938.63

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.308485727029438

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

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

InChI 1/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/f/h45-48H,43H2

InChI_3D 1S/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:30,31,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,36,34,33,35,40,21,23,22,24,41,37,25,39,38,42,26,28,27,29,43,48,44,46,45,47,49,54,50,52,51,53,55/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s36;s27;s28;s30s31s39;s32;s38s41;s25;s26s33;s27s37;s28s41;s29s39;s34s38;d25;d26;d27;d28;d29;s42;s29s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s45;s46;s47;s48;s54;/rC:;2,12.0208,0;5.4731,1.0052,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;2.8675,11.5233,0;1.1325,11.5233,0;5.476,2.0052,0;4.6085,.5027,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.8675,10.5181,0;1.1325,10.5181,0;4.6055,2.5078,0;3.738,1.0053,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;2,10.0104,0;3.7321,2.0104,0;-5.0981,8.3764,0;4.866,6.5104,0;2.866,7.5104,0;2,5.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;2,9.0104,0;2.866,2.5104,0;-4.2321,7.8764,0;3.866,6.5104,0;2.866,6.5104,0;2,4.0104,0;-2.5,4.8764,0;-3.5,4.8764,0;0,4.0104,0;1,4.0104,0;5.366,5.6444,0;2,8.0104,0;2.866,5.5104,0;-1,4.0104,0;-2.5,5.8764,0;2,3.0104,0;5.366,7.3764,0;3.732,8.0104,0;1.134,5.5104,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;2,12.5208,0;5.9061,.7552,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;3.3001,11.7739,0;.6998,11.7739,0;5.9094,2.2546,0;4.6092,.0027,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3012,10.2694,0;.6987,10.2694,0;4.607,3.0078,0;3.3057,.754,0;-5.973,7.379,0;-4.6717,9.6328,0;-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;-.5,3.0104,0;.5,3.0104,0;2.5,9.0104,0;1.5,9.0104,0;3.116,2.9434,0;2.616,2.0774,0;-4.4821,7.4434,0;-3.9821,8.3094,0;3.866,6.0104,0;3.866,7.0104,0;2.366,6.5104,0;2.5,4.0104,0;-2.5,4.3764,0;-3.5,5.3764,0;0,4.5104,0;1,3.5104,0;5.116,5.2114,0;5.866,5.6444,0;1.567,7.7604,0;3.299,5.2604,0;-1.25,3.5774,0;-2.067,6.1264,0;1.567,2.7604,0;.567,5.2604,0;

Duplicates CHEMBL105188_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p0.sdf

Formula	C₄₂H₅₀N₆O₇
MW	750.89
InChIKey	TVDFBDUUUUHTCI-MDSPGLPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.87
logP	5.5156
PSA	200.98
MR	206.94
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.56139
PM7_Total_Energy_ev	-9019.22384
PM7_Electronic_Energy_ev	-112928.71748
PM7_Dipole_Debye	4.45318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	699.22
PM7_COSMO_Volue_cubic_ang	938.63
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.308485727029438
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-4-[[(1~{S})-3-amino-1-(benzylcarbamoyl)-3-oxo-propyl]amino]-1-benzyl-3-(benzylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)CC(=O)N)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(=O)N)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/f/h45-48H,43H2
InChI_3D	1S/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:30,31,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,36,34,33,35,40,21,23,22,24,41,37,25,39,38,42,26,28,27,29,43,48,44,46,45,47,49,54,50,52,51,53,55/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s36;s27;s28;s30s31s39;s32;s38s41;s25;s26s33;s27s37;s28s41;s29s39;s34s38;d25;d26;d27;d28;d29;s42;s29s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s45;s46;s47;s48;s54;/rC:;2,12.0208,0;5.4731,1.0052,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;2.8675,11.5233,0;1.1325,11.5233,0;5.476,2.0052,0;4.6085,.5027,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.8675,10.5181,0;1.1325,10.5181,0;4.6055,2.5078,0;3.738,1.0053,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;2,10.0104,0;3.7321,2.0104,0;-5.0981,8.3764,0;4.866,6.5104,0;2.866,7.5104,0;2,5.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;2,9.0104,0;2.866,2.5104,0;-4.2321,7.8764,0;3.866,6.5104,0;2.866,6.5104,0;2,4.0104,0;-2.5,4.8764,0;-3.5,4.8764,0;0,4.0104,0;1,4.0104,0;5.366,5.6444,0;2,8.0104,0;2.866,5.5104,0;-1,4.0104,0;-2.5,5.8764,0;2,3.0104,0;5.366,7.3764,0;3.732,8.0104,0;1.134,5.5104,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;2,12.5208,0;5.9061,.7552,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;3.3001,11.7739,0;.6998,11.7739,0;5.9094,2.2546,0;4.6092,.0027,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3012,10.2694,0;.6987,10.2694,0;4.607,3.0078,0;3.3057,.754,0;-5.973,7.379,0;-4.6717,9.6328,0;-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;-.5,3.0104,0;.5,3.0104,0;2.5,9.0104,0;1.5,9.0104,0;3.116,2.9434,0;2.616,2.0774,0;-4.4821,7.4434,0;-3.9821,8.3094,0;3.866,6.0104,0;3.866,7.0104,0;2.366,6.5104,0;2.5,4.0104,0;-2.5,4.3764,0;-3.5,5.3764,0;0,4.5104,0;1,3.5104,0;5.116,5.2114,0;5.866,5.6444,0;1.567,7.7604,0;3.299,5.2604,0;-1.25,3.5774,0;-2.067,6.1264,0;1.567,2.7604,0;.567,5.2604,0;
Duplicates	CHEMBL105188_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p0.sdf