CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111144_p0 (12100)

Formula C₄₃H₆₈N₁₀O₆

MW 821.07

InChIKey LQEGZASPPAQUNS-KQZPVNLYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 59

Number_Rings 4

Number_Bonds 130

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 3.63

logP 5.0473

PSA 224.01

MR 231.911

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.45982

PM7_Total_Energy_ev -9837.04868

PM7_Electronic_Energy_ev -135977.67796

PM7_Dipole_Debye 6.74455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 735.01

PM7_COSMO_Volue_cubic_ang 1107.83

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.6042459736456807

OPENEYE_Name ~{N}-[(1~{S})-2-[[3-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]-4-(dimethylamino)piperidine-1-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)NC(=O)N4CCC(CC4)N(C)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CCNC(=O)[C@@H](NC(=O)N1CC[C@H](CC1)N(C)C)Cc1ccccc1)CC1CCCCC1)O)C

InChI 1/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/f/h45,47,49-51H,44H2

InChI_3D 1S/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/t28-,34-,35-,36-,39-/m0/s1

AuxInfo 1/1/N:28,29,27,30,31,37,16,1,17,18,2,3,19,20,4,5,35,21,22,38,23,24,36,32,34,6,33,41,10,25,7,8,26,42,40,43,12,11,39,9,14,13,15,47,49,44,48,45,51,52,50,53,46,59,55,54,57,56,58/E:(4,5)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;;;s21;s22;s19s20;s21s22;s10;;;;;s7;s8;s11;s12;s25;s28;s35;s13;s14s32;s29s37s39;s36;s34s42;s6d10;d9s10;s15s23s24;s9;s13s33;s14s38;s11s39;s12s42;s15s40;s26s30s31;d11;d12;d13;d14;d15;s43;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s47;s47;s48;s49;s50;s51;s52;s59;/rC:-9.0265,-3.6375,0;-9.5278,-4.5027,0;-8.0264,-3.6332,0;-9.024,-5.3726,0;-7.5226,-4.503,0;0,1.0051,0;-8.0189,-5.3771,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-2.6884,-5.6018,0;-1.7293,-2.0024,0;-6.1511,-6.6066,0;-7.0141,-8.8398,0;.0717,-9.9587,0;-.6959,-9.3177,0;1.0126,-9.62,0;-.5208,-8.3279,0;1.1877,-8.6301,0;-5.0039,-10.5795,0;-6.5053,-11.4491,0;-5.5077,-9.7097,0;-7.0091,-10.5793,0;.4219,-7.9791,0;-5.5053,-11.4448,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-6.744,-13.5132,0;-5.0375,-13.8099,0;-7.5177,-6.2425,0;-.8653,-.5012,0;-.5922,-4.2329,0;-3.5537,-6.103,0;-.4552,-6.4647,0;-4.3253,-3.506,0;-4.4191,-6.6042,0;-2.5946,-2.5036,0;-7.0165,-7.1078,0;-3.46,-3.0048,0;-.9564,-5.5994,0;-.091,-5.0982,0;.8674,1.5126,0;1.7348,0,0;-6.5129,-9.7052,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-5.2844,-7.1054,0;-2.0934,-3.3689,0;-1.8217,-6.1006,0;-6.5153,-7.9731,0;-5.8051,-13.169,0;-.5946,-2.5008,0;-2.6898,-4.6018,0;-.8626,-2.5012,0;-6.1525,-5.6066,0;-8.0141,-8.8412,0;.7743,-4.597,0;-9.2771,-3.2048,0;-10.0278,-4.5027,0;-7.7777,-3.1995,0;-9.2747,-5.8052,0;-7.0226,-4.5008,0;-.4337,1.2538,0;.321,-10.3921,0;-.3112,-10.2803,0;-.9453,-9.751,0;-1.1658,-9.1469,0;1.5126,-9.6207,0;1.0982,-10.1126,0;-1.0208,-8.3286,0;-.6092,-7.8358,0;1.4397,-8.1983,0;1.6571,-8.8024,0;-4.6211,-10.9011,0;-4.621,-10.258,0;-6.9747,-11.6212,0;-6.4168,-11.9412,0;-5.0378,-9.539,0;-5.5933,-9.2171,0;-7.3938,-10.2599,0;-7.391,-10.902,0;.8058,-7.6587,0;-5.0353,-11.6157,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-6.5719,-13.9826,0;-6.9161,-13.0437,0;-7.2134,-13.6853,0;-5.358,-14.1937,0;-4.717,-13.4262,0;-4.6538,-14.1304,0;-7.9503,-6.4931,0;-7.085,-5.9919,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.0249,-4.4835,0;-.1596,-3.9823,0;-3.8043,-5.6703,0;-3.3031,-6.5357,0;-.0225,-6.2141,0;-.8878,-6.7153,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-4.6697,-6.1715,0;-4.1685,-7.0369,0;-2.8452,-2.0709,0;-7.4491,-7.3584,0;-3.2094,-3.4375,0;-1.207,-5.1667,0;.1596,-5.5309,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;-5.2837,-7.6054,0;-2.3428,-3.8023,0;-1.821,-6.6006,0;-6.0153,-7.9724,0;1.2077,-4.8464,0;

Duplicates CHEMBL111144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p0.sdf

Formula	C₄₃H₆₈N₁₀O₆
MW	821.07
InChIKey	LQEGZASPPAQUNS-KQZPVNLYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	59
Number_Rings	4
Number_Bonds	130
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	3.63
logP	5.0473
PSA	224.01
MR	231.911
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.45982
PM7_Total_Energy_ev	-9837.04868
PM7_Electronic_Energy_ev	-135977.67796
PM7_Dipole_Debye	6.74455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	735.01
PM7_COSMO_Volue_cubic_ang	1107.83
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.6042459736456807
OPENEYE_Name	~{N}-[(1~{S})-2-[[3-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]-4-(dimethylamino)piperidine-1-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)NC(=O)N4CCC(CC4)N(C)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CCNC(=O)[C@@H](NC(=O)N1CC[C@H](CC1)N(C)C)Cc1ccccc1)CC1CCCCC1)O)C
InChI	1/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/f/h45,47,49-51H,44H2
InChI_3D	1S/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/t28-,34-,35-,36-,39-/m0/s1
AuxInfo	1/1/N:28,29,27,30,31,37,16,1,17,18,2,3,19,20,4,5,35,21,22,38,23,24,36,32,34,6,33,41,10,25,7,8,26,42,40,43,12,11,39,9,14,13,15,47,49,44,48,45,51,52,50,53,46,59,55,54,57,56,58/E:(4,5)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;;;s21;s22;s19s20;s21s22;s10;;;;;s7;s8;s11;s12;s25;s28;s35;s13;s14s32;s29s37s39;s36;s34s42;s6d10;d9s10;s15s23s24;s9;s13s33;s14s38;s11s39;s12s42;s15s40;s26s30s31;d11;d12;d13;d14;d15;s43;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s47;s47;s48;s49;s50;s51;s52;s59;/rC:-9.0265,-3.6375,0;-9.5278,-4.5027,0;-8.0264,-3.6332,0;-9.024,-5.3726,0;-7.5226,-4.503,0;0,1.0051,0;-8.0189,-5.3771,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-2.6884,-5.6018,0;-1.7293,-2.0024,0;-6.1511,-6.6066,0;-7.0141,-8.8398,0;.0717,-9.9587,0;-.6959,-9.3177,0;1.0126,-9.62,0;-.5208,-8.3279,0;1.1877,-8.6301,0;-5.0039,-10.5795,0;-6.5053,-11.4491,0;-5.5077,-9.7097,0;-7.0091,-10.5793,0;.4219,-7.9791,0;-5.5053,-11.4448,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-6.744,-13.5132,0;-5.0375,-13.8099,0;-7.5177,-6.2425,0;-.8653,-.5012,0;-.5922,-4.2329,0;-3.5537,-6.103,0;-.4552,-6.4647,0;-4.3253,-3.506,0;-4.4191,-6.6042,0;-2.5946,-2.5036,0;-7.0165,-7.1078,0;-3.46,-3.0048,0;-.9564,-5.5994,0;-.091,-5.0982,0;.8674,1.5126,0;1.7348,0,0;-6.5129,-9.7052,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-5.2844,-7.1054,0;-2.0934,-3.3689,0;-1.8217,-6.1006,0;-6.5153,-7.9731,0;-5.8051,-13.169,0;-.5946,-2.5008,0;-2.6898,-4.6018,0;-.8626,-2.5012,0;-6.1525,-5.6066,0;-8.0141,-8.8412,0;.7743,-4.597,0;-9.2771,-3.2048,0;-10.0278,-4.5027,0;-7.7777,-3.1995,0;-9.2747,-5.8052,0;-7.0226,-4.5008,0;-.4337,1.2538,0;.321,-10.3921,0;-.3112,-10.2803,0;-.9453,-9.751,0;-1.1658,-9.1469,0;1.5126,-9.6207,0;1.0982,-10.1126,0;-1.0208,-8.3286,0;-.6092,-7.8358,0;1.4397,-8.1983,0;1.6571,-8.8024,0;-4.6211,-10.9011,0;-4.621,-10.258,0;-6.9747,-11.6212,0;-6.4168,-11.9412,0;-5.0378,-9.539,0;-5.5933,-9.2171,0;-7.3938,-10.2599,0;-7.391,-10.902,0;.8058,-7.6587,0;-5.0353,-11.6157,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-6.5719,-13.9826,0;-6.9161,-13.0437,0;-7.2134,-13.6853,0;-5.358,-14.1937,0;-4.717,-13.4262,0;-4.6538,-14.1304,0;-7.9503,-6.4931,0;-7.085,-5.9919,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.0249,-4.4835,0;-.1596,-3.9823,0;-3.8043,-5.6703,0;-3.3031,-6.5357,0;-.0225,-6.2141,0;-.8878,-6.7153,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-4.6697,-6.1715,0;-4.1685,-7.0369,0;-2.8452,-2.0709,0;-7.4491,-7.3584,0;-3.2094,-3.4375,0;-1.207,-5.1667,0;.1596,-5.5309,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;-5.2837,-7.6054,0;-2.3428,-3.8023,0;-1.821,-6.6006,0;-6.0153,-7.9724,0;1.2077,-4.8464,0;
Duplicates	CHEMBL111144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111144_p0.sdf