CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105008_p0 (5211)

Formula C₄₆H₅₆N₆O₆

MW 788.99

InChIKey KWDFBFZCEVNAHE-BGNHVWRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.5

logP 7.1197

PSA 173.68

MR 225.503

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.34275

PM7_Total_Energy_ev -9295.85122

PM7_Electronic_Energy_ev -120447.05804

PM7_Dipole_Debye 5.02321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 741.75

PM7_COSMO_Volue_cubic_ang 1001.77

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.1990670204887683

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-3-[2-(1~{H}-indol-3-yl)ethylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCCc3c[nH]c4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5

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)NCCc1c[nH]c2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/f/h49-52H

InChI_3D 1S/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t38-,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:31,32,33,34,1,2,3,5,6,7,8,9,10,4,11,13,14,15,16,17,18,12,19,36,39,35,37,20,38,43,44,22,23,24,25,21,26,45,40,42,41,46,27,29,28,30,52,47,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;;d12;d13s14;d15s16;d17s18;d20s21;d19s21;;;;;;;;;s22;s25;s23;s24;s36;s27;s28;s29;s31s32s40;s33s34s42;s35;s41s45;s20s26;s27s37;s28s40;s29s45;s30s42;s39s41;d27;d28;d29;d30;s46;s30s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;/rC:-1.5723,-8.9326,0;8.4327,-.2638,0;3.1012,-13.963,0;;-.5947,-9.1434,0;-1.884,-7.9824,0;8.7444,-1.214,0;7.4551,-.053,0;3.7725,-13.2218,0;2.1224,-13.7579,0;0,1.0058,0;.868,-.4978,0;.0779,-8.3964,0;-1.2114,-7.2354,0;8.0718,-1.961,0;6.7825,-.8,0;3.462,-12.2658,0;1.8119,-12.8019,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.227,-7.4386,0;7.0874,-1.7578,0;2.4801,-12.051,0;2.6938,-.3125,0;1.736,1.0058,0;6.058,-4.1951,0;3.6947,-4.578,0;2.1484,-7.0424,0;2.5313,-9.4057,0;5.4628,-6.3505,0;6.8751,-6.2765,0;4.3038,-7.6376,0;4.3777,-9.0499,0;.944,-6.1382,0;3.0028,-1.2636,0;6.4182,-2.5009,0;2.1711,-11.0999,0;3.3117,-2.2146,0;5.3888,-4.9382,0;2.9515,-3.9088,0;2.8915,-7.7115,0;6.132,-5.6074,0;3.6346,-8.3807,0;1.6132,-5.3951,0;2.2824,-4.6519,0;2.6938,1.3169,0;5.749,-3.244,0;4.6457,-4.269,0;2.3563,-6.0642,0;2.2223,-8.4546,0;3.6207,-3.1657,0;7.0361,-4.403,0;3.4867,-5.5561,0;1.1973,-7.3513,0;3.5094,-9.6137,0;1.5393,-3.9828,0;1.8621,-10.1488,0;-1.9069,-9.3041,0;8.7672,.1077,0;3.2557,-14.4385,0;-.4327,-.2506,0;-.4409,-9.6191,0;-2.3733,-7.8791,0;9.2336,-1.3173,0;7.3013,.4227,0;4.2615,-13.3265,0;1.7884,-14.1299,0;-.4337,1.2545,0;.8677,-.9978,0;.5667,-8.5018,0;-1.3673,-6.7603,0;8.2276,-2.4361,0;6.2937,-.6946,0;3.7976,-11.8952,0;1.3225,-12.6993,0;.868,2.0138,0;3.7858,.5023,0;5.8343,-6.6851,0;5.0912,-6.0159,0;5.1282,-6.722,0;7.2096,-5.905,0;7.2466,-6.6111,0;6.5405,-6.6481,0;3.9322,-7.303,0;4.6383,-7.266,0;4.6753,-7.9722,0;4.7123,-8.6783,0;4.0431,-9.4214,0;4.7493,-9.3844,0;1.3156,-6.4727,0;.5725,-5.8036,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7898,-2.8355,0;6.0466,-2.1663,0;2.6466,-10.9454,0;1.6955,-11.2544,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.0543,-5.3097,0;2.58,-3.5742,0;3.2261,-7.34,0;6.4665,-5.2358,0;3.3,-8.7522,0;1.2417,-5.0605,0;2.6539,-4.9865,0;2.8483,1.7924,0;5.26,-3.14,0;4.7497,-3.78,0;2.8319,-5.9097,0;1.7332,-8.3507,0;4.1098,-3.2697,0;1.0637,-4.1373,0;

Duplicates CHEMBL105008_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p0.sdf

Formula	C₄₆H₅₆N₆O₆
MW	788.99
InChIKey	KWDFBFZCEVNAHE-BGNHVWRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.5
logP	7.1197
PSA	173.68
MR	225.503
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.34275
PM7_Total_Energy_ev	-9295.85122
PM7_Electronic_Energy_ev	-120447.05804
PM7_Dipole_Debye	5.02321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	741.75
PM7_COSMO_Volue_cubic_ang	1001.77
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.1990670204887683
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-3-[2-(1~{H}-indol-3-yl)ethylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCCc3c[nH]c4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5
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)NCCc1c[nH]c2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/f/h49-52H
InChI_3D	1S/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t38-,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:31,32,33,34,1,2,3,5,6,7,8,9,10,4,11,13,14,15,16,17,18,12,19,36,39,35,37,20,38,43,44,22,23,24,25,21,26,45,40,42,41,46,27,29,28,30,52,47,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;;d12;d13s14;d15s16;d17s18;d20s21;d19s21;;;;;;;;;s22;s25;s23;s24;s36;s27;s28;s29;s31s32s40;s33s34s42;s35;s41s45;s20s26;s27s37;s28s40;s29s45;s30s42;s39s41;d27;d28;d29;d30;s46;s30s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;/rC:-1.5723,-8.9326,0;8.4327,-.2638,0;3.1012,-13.963,0;;-.5947,-9.1434,0;-1.884,-7.9824,0;8.7444,-1.214,0;7.4551,-.053,0;3.7725,-13.2218,0;2.1224,-13.7579,0;0,1.0058,0;.868,-.4978,0;.0779,-8.3964,0;-1.2114,-7.2354,0;8.0718,-1.961,0;6.7825,-.8,0;3.462,-12.2658,0;1.8119,-12.8019,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.227,-7.4386,0;7.0874,-1.7578,0;2.4801,-12.051,0;2.6938,-.3125,0;1.736,1.0058,0;6.058,-4.1951,0;3.6947,-4.578,0;2.1484,-7.0424,0;2.5313,-9.4057,0;5.4628,-6.3505,0;6.8751,-6.2765,0;4.3038,-7.6376,0;4.3777,-9.0499,0;.944,-6.1382,0;3.0028,-1.2636,0;6.4182,-2.5009,0;2.1711,-11.0999,0;3.3117,-2.2146,0;5.3888,-4.9382,0;2.9515,-3.9088,0;2.8915,-7.7115,0;6.132,-5.6074,0;3.6346,-8.3807,0;1.6132,-5.3951,0;2.2824,-4.6519,0;2.6938,1.3169,0;5.749,-3.244,0;4.6457,-4.269,0;2.3563,-6.0642,0;2.2223,-8.4546,0;3.6207,-3.1657,0;7.0361,-4.403,0;3.4867,-5.5561,0;1.1973,-7.3513,0;3.5094,-9.6137,0;1.5393,-3.9828,0;1.8621,-10.1488,0;-1.9069,-9.3041,0;8.7672,.1077,0;3.2557,-14.4385,0;-.4327,-.2506,0;-.4409,-9.6191,0;-2.3733,-7.8791,0;9.2336,-1.3173,0;7.3013,.4227,0;4.2615,-13.3265,0;1.7884,-14.1299,0;-.4337,1.2545,0;.8677,-.9978,0;.5667,-8.5018,0;-1.3673,-6.7603,0;8.2276,-2.4361,0;6.2937,-.6946,0;3.7976,-11.8952,0;1.3225,-12.6993,0;.868,2.0138,0;3.7858,.5023,0;5.8343,-6.6851,0;5.0912,-6.0159,0;5.1282,-6.722,0;7.2096,-5.905,0;7.2466,-6.6111,0;6.5405,-6.6481,0;3.9322,-7.303,0;4.6383,-7.266,0;4.6753,-7.9722,0;4.7123,-8.6783,0;4.0431,-9.4214,0;4.7493,-9.3844,0;1.3156,-6.4727,0;.5725,-5.8036,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7898,-2.8355,0;6.0466,-2.1663,0;2.6466,-10.9454,0;1.6955,-11.2544,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.0543,-5.3097,0;2.58,-3.5742,0;3.2261,-7.34,0;6.4665,-5.2358,0;3.3,-8.7522,0;1.2417,-5.0605,0;2.6539,-4.9865,0;2.8483,1.7924,0;5.26,-3.14,0;4.7497,-3.78,0;2.8319,-5.9097,0;1.7332,-8.3507,0;4.1098,-3.2697,0;1.0637,-4.1373,0;
Duplicates	CHEMBL105008_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p0.sdf