CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105245_p0 (5440)

Formula C₄₄H₅₅N₅O₆

MW 749.95

InChIKey MMCXFUSHMZUVDZ-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 3

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 6.43

logP 6.6384

PSA 157.89

MR 213.646

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.14155

PM7_Total_Energy_ev -8850.83673

PM7_Electronic_Energy_ev -110163.40913

PM7_Dipole_Debye 3.95257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 733.74

PM7_COSMO_Volue_cubic_ang 964.96

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.4705067869511788

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

SMILES c1ccc(cc1)CCNC(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C(C(Cc3ccccc3)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4)O

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)NCCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C44H55N5O6/c1-30(2)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,37,34,35,36,41,42,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/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;s33;s25;s26;s27;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s37s39;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:;3.6071,5.2373,0;-6.9693,1.6713,0;-1.0981,15.8509,0;-.8675,.4975,0;.8675,.4975,0;2.7425,4.7347,0;3.61,6.2373,0;-5.9693,1.6684,0;-7.4718,2.5359,0;-.2306,15.3534,0;-1.9656,15.3534,0;-.8675,1.5027,0;.8675,1.5027,0;1.872,5.2373,0;2.7395,6.7399,0;-5.4667,2.5389,0;-6.9692,3.4064,0;-.2306,14.3482,0;-1.9656,14.3482,0;0,2.0104,0;1.866,6.2425,0;-5.9641,3.4123,0;-1.0981,13.8405,0;-3.9641,5.1444,0;-1.7321,6.0104,0;.134,8.9745,0;-.2321,11.3405,0;-2.4641,7.7424,0;-3.8301,7.3764,0;1.634,11.5726,0;2,10.2066,0;0,3.0104,0;1,6.7425,0;-5.4641,4.2783,0;-1.0981,12.8405,0;0,4.0104,0;-3.4641,6.0104,0;-.866,5.5104,0;.634,9.8405,0;-2.9641,6.8764,0;1.134,10.7066,0;.134,7.2425,0;-.366,6.3764,0;-4.9641,5.1444,0;-2.5981,5.5104,0;.634,8.1085,0;-.2321,10.3405,0;0,5.0104,0;-3.4641,4.2783,0;-1.7321,7.0104,0;-.866,8.9745,0;.634,11.8405,0;-1.2321,6.8764,0;-1.0981,11.8405,0;0,-.5,0;4.0401,4.9873,0;-7.2193,1.2383,0;-1.0981,16.3509,0;-1.3001,.2469,0;1.3001,.2469,0;2.7432,4.2347,0;4.0434,6.4867,0;-5.7199,1.235,0;-7.9718,2.5351,0;.2021,15.6041,0;-2.3982,15.6041,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4397,4.986,0;2.7409,7.2399,0;-4.9667,2.5374,0;-7.2205,3.8387,0;.2032,14.0995,0;-2.3993,14.0995,0;-2.8971,7.9924,0;-2.0311,7.4924,0;-2.2141,8.1755,0;-3.5801,7.8094,0;-4.0801,6.9434,0;-4.2631,7.6264,0;1.201,11.8226,0;2.067,11.3226,0;1.884,12.0056,0;1.75,9.7735,0;2.25,10.6396,0;2.433,9.9566,0;.5,3.0104,0;-.5,3.0104,0;.75,6.3094,0;1.25,7.1755,0;-5.0311,4.0283,0;-5.8971,4.5283,0;-.5981,12.8405,0;-1.5981,12.8405,0;.5,4.0104,0;-.5,4.0104,0;-3.8971,6.2604,0;-1.116,5.0774,0;1.067,9.5905,0;-2.5311,6.6264,0;.701,10.9566,0;-.299,7.4925,0;.067,6.1264,0;-5.2141,5.5774,0;-2.5981,5.0104,0;1.134,8.1085,0;-.6651,10.0905,0;.433,5.2604,0;-1.2321,7.3764,0;

Duplicates CHEMBL105245_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p0.sdf

Formula	C₄₄H₅₅N₅O₆
MW	749.95
InChIKey	MMCXFUSHMZUVDZ-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	3
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	6.43
logP	6.6384
PSA	157.89
MR	213.646
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.14155
PM7_Total_Energy_ev	-8850.83673
PM7_Electronic_Energy_ev	-110163.40913
PM7_Dipole_Debye	3.95257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	733.74
PM7_COSMO_Volue_cubic_ang	964.96
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.4705067869511788
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-3-(2-phenylethylamino)butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CCNC(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C(C(Cc3ccccc3)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4)O
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)NCCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C44H55N5O6/c1-30(2)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,37,34,35,36,41,42,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/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;s33;s25;s26;s27;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s37s39;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:;3.6071,5.2373,0;-6.9693,1.6713,0;-1.0981,15.8509,0;-.8675,.4975,0;.8675,.4975,0;2.7425,4.7347,0;3.61,6.2373,0;-5.9693,1.6684,0;-7.4718,2.5359,0;-.2306,15.3534,0;-1.9656,15.3534,0;-.8675,1.5027,0;.8675,1.5027,0;1.872,5.2373,0;2.7395,6.7399,0;-5.4667,2.5389,0;-6.9692,3.4064,0;-.2306,14.3482,0;-1.9656,14.3482,0;0,2.0104,0;1.866,6.2425,0;-5.9641,3.4123,0;-1.0981,13.8405,0;-3.9641,5.1444,0;-1.7321,6.0104,0;.134,8.9745,0;-.2321,11.3405,0;-2.4641,7.7424,0;-3.8301,7.3764,0;1.634,11.5726,0;2,10.2066,0;0,3.0104,0;1,6.7425,0;-5.4641,4.2783,0;-1.0981,12.8405,0;0,4.0104,0;-3.4641,6.0104,0;-.866,5.5104,0;.634,9.8405,0;-2.9641,6.8764,0;1.134,10.7066,0;.134,7.2425,0;-.366,6.3764,0;-4.9641,5.1444,0;-2.5981,5.5104,0;.634,8.1085,0;-.2321,10.3405,0;0,5.0104,0;-3.4641,4.2783,0;-1.7321,7.0104,0;-.866,8.9745,0;.634,11.8405,0;-1.2321,6.8764,0;-1.0981,11.8405,0;0,-.5,0;4.0401,4.9873,0;-7.2193,1.2383,0;-1.0981,16.3509,0;-1.3001,.2469,0;1.3001,.2469,0;2.7432,4.2347,0;4.0434,6.4867,0;-5.7199,1.235,0;-7.9718,2.5351,0;.2021,15.6041,0;-2.3982,15.6041,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4397,4.986,0;2.7409,7.2399,0;-4.9667,2.5374,0;-7.2205,3.8387,0;.2032,14.0995,0;-2.3993,14.0995,0;-2.8971,7.9924,0;-2.0311,7.4924,0;-2.2141,8.1755,0;-3.5801,7.8094,0;-4.0801,6.9434,0;-4.2631,7.6264,0;1.201,11.8226,0;2.067,11.3226,0;1.884,12.0056,0;1.75,9.7735,0;2.25,10.6396,0;2.433,9.9566,0;.5,3.0104,0;-.5,3.0104,0;.75,6.3094,0;1.25,7.1755,0;-5.0311,4.0283,0;-5.8971,4.5283,0;-.5981,12.8405,0;-1.5981,12.8405,0;.5,4.0104,0;-.5,4.0104,0;-3.8971,6.2604,0;-1.116,5.0774,0;1.067,9.5905,0;-2.5311,6.6264,0;.701,10.9566,0;-.299,7.4925,0;.067,6.1264,0;-5.2141,5.5774,0;-2.5981,5.0104,0;1.134,8.1085,0;-.6651,10.0905,0;.433,5.2604,0;-1.2321,7.3764,0;
Duplicates	CHEMBL105245_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p0.sdf