CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110060 (10847)

Formula C₄₀H₆₂N₈O₇

MW 766.98

InChIKey SESZAKWYMGICMQ-HDCRQDSUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 119

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.64

logP 5.8985

PSA 226.76

MR 211.02

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.37856

PM7_Total_Energy_ev -9311.12551

PM7_Electronic_Energy_ev -129671.14514

PM7_Dipole_Debye 4.12435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 658.92

PM7_COSMO_Volue_cubic_ang 982.98

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.4703351612195656

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-2-[[3-[[(1~{R},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]carbamate

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)OC(C)(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](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C

InChI 1/C40H62N8O7/c1-7-25(2)35(38(53)44-24-29-23-43-26(3)45-36(29)41)48-34(51)22-32(49)30(20-27-14-10-8-11-15-27)46-33(50)18-19-42-37(52)31(21-28-16-12-9-13-17-28)47-39(54)55-40(4,5)6/h9,12-13,16-17,23,25,27,30-32,35,49H,7-8,10-11,14-15,18-22,24H2,1-6H3,(H,42,52)(H,44,53)(H,46,50)(H,47,54)(H,48,51)(H2,41,43,45)/f/h42,44,46-48H,41H2

InChI_3D 1S/C40H62N8O7/c1-7-25(2)35(38(53)44-24-29-23-43-26(3)45-36(29)41)48-34(51)22-32(49)30(20-27-14-10-8-11-15-27)46-33(50)18-19-42-37(52)31(21-28-16-12-9-13-17-28)47-39(54)55-40(4,5)6/h9,12-13,16-17,23,25,27,30-32,35,49H,7-8,10-11,14-15,18-22,24H2,1-6H3,(H,42,52)(H,44,53)(H,46,50)(H,47,54)(H,48,51)(H2,41,43,45)/t25-,30+,31+,32-,35-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,27,33,16,1,17,18,2,3,19,20,4,5,31,34,32,28,30,6,29,37,10,21,7,8,38,36,39,12,11,35,9,14,13,15,40,43,45,41,44,42,47,48,46,54,50,49,52,51,53,55/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;s7;s8;s11;s12;s21;s23;s31;s13;s14s28;s24s33s35;s32;s30s38;s25s26s27;s6d10;d9s10;s9;s13s29;s14s34;s11s35;s12s38;s15s36;d11;d12;d13;d14;d15;s39;s15s40;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s48;s54;/rC:-3.7625,-12.7259,0;-3.2611,-11.8606,0;-4.7625,-12.7302,0;-3.7649,-10.9908,0;-5.2663,-11.8604,0;0,1.0051,0;-4.7701,-10.9863,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-.4538,-7.4647,0;-1.7293,-2.0024,0;-3.9165,-8.4695,0;-6.283,-8.1068,0;3.6799,-9.0245,0;3.5058,-8.0397,0;2.9179,-9.6721,0;2.5601,-7.6991,0;1.9722,-9.3314,0;1.7885,-8.3432,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-8.7842,-7.2442,0;-7.7856,-6.2428,0;-7.7828,-8.2428,0;-5.6472,-9.4719,0;-.8653,-.5012,0;-.5922,-4.2329,0;-1.3191,-7.9659,0;.9114,-6.8289,0;-4.3253,-3.506,0;-2.1844,-8.4671,0;-2.5946,-2.5036,0;-4.7818,-8.9707,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;-7.7842,-7.2428,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-3.0498,-8.9683,0;-2.0934,-3.3689,0;-.4552,-6.4647,0;-5.283,-8.1054,0;-.5946,-2.5008,0;.4129,-7.9635,0;-.8626,-2.5012,0;-3.9179,-7.4695,0;-6.7818,-8.9735,0;.7743,-4.597,0;-6.7842,-7.2414,0;-3.5119,-13.1586,0;-2.7611,-11.8607,0;-5.0113,-13.1639,0;-3.5143,-10.5582,0;-5.7663,-11.8625,0;-.4337,1.2538,0;3.9318,-9.4564,0;4.1494,-8.8523,0;4.0058,-8.039,0;3.5915,-7.5471,0;2.6698,-10.1061,0;3.3026,-9.9914,0;2.8095,-7.2657,0;2.1773,-7.3775,0;1.4722,-9.3351,0;1.8879,-9.8243,0;1.3195,-8.5167,0;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;-8.7835,-7.7442,0;-8.7849,-6.7442,0;-9.2842,-7.2449,0;-8.2856,-6.2435,0;-7.2856,-6.2421,0;-7.7863,-5.7428,0;-7.2828,-8.2421,0;-8.2828,-8.2435,0;-7.7821,-8.7428,0;-5.8978,-9.0393,0;-6.0798,-9.7225,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;-1.5697,-7.5333,0;-1.0685,-8.3986,0;.4787,-7.0795,0;1.344,-6.5783,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-2.435,-8.0345,0;-1.9338,-8.8998,0;-2.8452,-2.0709,0;-4.5312,-9.4034,0;-3.2094,-3.4375,0;.8428,-5.7129,0;-.5237,-5.3488,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;-3.0491,-9.4683,0;-2.3428,-3.8023,0;-.8885,-6.2153,0;-5.0336,-7.672,0;.7736,-4.097,0;

Duplicates CHEMBL110060

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110060.sdf

Formula	C₄₀H₆₂N₈O₇
MW	766.98
InChIKey	SESZAKWYMGICMQ-HDCRQDSUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	119
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.64
logP	5.8985
PSA	226.76
MR	211.02
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.37856
PM7_Total_Energy_ev	-9311.12551
PM7_Electronic_Energy_ev	-129671.14514
PM7_Dipole_Debye	4.12435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	658.92
PM7_COSMO_Volue_cubic_ang	982.98
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.4703351612195656
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[[3-[[(1~{R},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]carbamate
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)OC(C)(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](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C
InChI	1/C40H62N8O7/c1-7-25(2)35(38(53)44-24-29-23-43-26(3)45-36(29)41)48-34(51)22-32(49)30(20-27-14-10-8-11-15-27)46-33(50)18-19-42-37(52)31(21-28-16-12-9-13-17-28)47-39(54)55-40(4,5)6/h9,12-13,16-17,23,25,27,30-32,35,49H,7-8,10-11,14-15,18-22,24H2,1-6H3,(H,42,52)(H,44,53)(H,46,50)(H,47,54)(H,48,51)(H2,41,43,45)/f/h42,44,46-48H,41H2
InChI_3D	1S/C40H62N8O7/c1-7-25(2)35(38(53)44-24-29-23-43-26(3)45-36(29)41)48-34(51)22-32(49)30(20-27-14-10-8-11-15-27)46-33(50)18-19-42-37(52)31(21-28-16-12-9-13-17-28)47-39(54)55-40(4,5)6/h9,12-13,16-17,23,25,27,30-32,35,49H,7-8,10-11,14-15,18-22,24H2,1-6H3,(H,42,52)(H,44,53)(H,46,50)(H,47,54)(H,48,51)(H2,41,43,45)/t25-,30+,31+,32-,35-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,27,33,16,1,17,18,2,3,19,20,4,5,31,34,32,28,30,6,29,37,10,21,7,8,38,36,39,12,11,35,9,14,13,15,40,43,45,41,44,42,47,48,46,54,50,49,52,51,53,55/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;s7;s8;s11;s12;s21;s23;s31;s13;s14s28;s24s33s35;s32;s30s38;s25s26s27;s6d10;d9s10;s9;s13s29;s14s34;s11s35;s12s38;s15s36;d11;d12;d13;d14;d15;s39;s15s40;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s48;s54;/rC:-3.7625,-12.7259,0;-3.2611,-11.8606,0;-4.7625,-12.7302,0;-3.7649,-10.9908,0;-5.2663,-11.8604,0;0,1.0051,0;-4.7701,-10.9863,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-.4538,-7.4647,0;-1.7293,-2.0024,0;-3.9165,-8.4695,0;-6.283,-8.1068,0;3.6799,-9.0245,0;3.5058,-8.0397,0;2.9179,-9.6721,0;2.5601,-7.6991,0;1.9722,-9.3314,0;1.7885,-8.3432,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;-8.7842,-7.2442,0;-7.7856,-6.2428,0;-7.7828,-8.2428,0;-5.6472,-9.4719,0;-.8653,-.5012,0;-.5922,-4.2329,0;-1.3191,-7.9659,0;.9114,-6.8289,0;-4.3253,-3.506,0;-2.1844,-8.4671,0;-2.5946,-2.5036,0;-4.7818,-8.9707,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;-7.7842,-7.2428,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-3.0498,-8.9683,0;-2.0934,-3.3689,0;-.4552,-6.4647,0;-5.283,-8.1054,0;-.5946,-2.5008,0;.4129,-7.9635,0;-.8626,-2.5012,0;-3.9179,-7.4695,0;-6.7818,-8.9735,0;.7743,-4.597,0;-6.7842,-7.2414,0;-3.5119,-13.1586,0;-2.7611,-11.8607,0;-5.0113,-13.1639,0;-3.5143,-10.5582,0;-5.7663,-11.8625,0;-.4337,1.2538,0;3.9318,-9.4564,0;4.1494,-8.8523,0;4.0058,-8.039,0;3.5915,-7.5471,0;2.6698,-10.1061,0;3.3026,-9.9914,0;2.8095,-7.2657,0;2.1773,-7.3775,0;1.4722,-9.3351,0;1.8879,-9.8243,0;1.3195,-8.5167,0;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;-8.7835,-7.7442,0;-8.7849,-6.7442,0;-9.2842,-7.2449,0;-8.2856,-6.2435,0;-7.2856,-6.2421,0;-7.7863,-5.7428,0;-7.2828,-8.2421,0;-8.2828,-8.2435,0;-7.7821,-8.7428,0;-5.8978,-9.0393,0;-6.0798,-9.7225,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;-1.5697,-7.5333,0;-1.0685,-8.3986,0;.4787,-7.0795,0;1.344,-6.5783,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-2.435,-8.0345,0;-1.9338,-8.8998,0;-2.8452,-2.0709,0;-4.5312,-9.4034,0;-3.2094,-3.4375,0;.8428,-5.7129,0;-.5237,-5.3488,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.164,-.753,0;-3.0491,-9.4683,0;-2.3428,-3.8023,0;-.8885,-6.2153,0;-5.0336,-7.672,0;.7736,-4.097,0;
Duplicates	CHEMBL110060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110060.sdf