CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109380 (10070)

Formula C₄₀H₆₂N₈O₇

MW 766.98

InChIKey ROYKKXNENWERFL-BCHWJBCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 6

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 4.75

logP 5.8969

PSA 226.76

MR 211.02

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.10645

PM7_Total_Energy_ev -9310.891

PM7_Electronic_Energy_ev -121367.44117

PM7_Dipole_Debye 2.22678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 709.01

PM7_COSMO_Volue_cubic_ang 989.57

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.66928021978022

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-2-[[(1~{S})-2-[[(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]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)C)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)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C)CC1CCCCC1)O)C

InChI 1/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/f/h43-44,46-48H,41H2

InChI_3D 1S/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/t24-,25-,30-,31-,32-,34-/m0/s1

AuxInfo 1/1/N:23,25,24,22,26,27,28,33,16,1,17,18,2,3,19,20,4,5,32,29,31,6,30,37,36,10,21,7,8,38,35,39,11,34,9,14,13,12,15,40,43,41,44,46,42,47,48,45,54,49,52,51,50,53,55/E:(5,6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;;s7;s8;s11;s21;s23;s12;s13s29;s14s24;s25s33s34;s32;s31s38;s26s27s28;s6d10;d9s10;s9;s12s30;s11s34;s13s36;s14s38;s15s35;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s48;s54;/rC:6.6714,-9.2708,0;5.8061,-8.7695,0;6.6756,-10.2709,0;4.9362,-9.2733,0;5.8058,-10.7747,0;0,1.0051,0;4.9317,-10.2784,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-1.7293,-2.0024,0;2.415,-9.4249,0;1.9114,-6.8275,0;2.0522,-11.7914,0;-2.6508,-9.2333,0;-1.666,-9.0592,0;-3.2983,-8.4712,0;-1.3254,-8.1135,0;-2.9577,-7.5255,0;-1.9695,-7.3418,0;2.6023,1.5026,0;-5.1906,-4.0072,0;3.2779,-7.1916,0;-3.9611,-2.1395,0;-.5466,-11.295,0;.819,-10.9271,0;-.1786,-12.6605,0;3.4174,-11.1555,0;-.8653,-.5012,0;-.5922,-4.2329,0;-.4552,-6.4647,0;-4.3253,-3.506,0;-2.5946,-2.5036,0;2.9162,-10.2902,0;2.4126,-7.6928,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;.3202,-11.7938,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.0934,-3.3689,0;2.9138,-8.5582,0;.9114,-6.8289,0;2.0508,-10.7914,0;-.5946,-2.5008,0;-.8626,-2.5012,0;1.415,-9.4263,0;2.4102,-5.9608,0;2.9189,-12.2902,0;.7743,-4.597,0;1.1869,-12.2926,0;7.104,-9.0202,0;5.8061,-8.2695,0;7.1094,-10.5196,0;4.5036,-9.0226,0;5.808,-11.2747,0;-.4337,1.2538,0;-3.0827,-9.4852,0;-2.4786,-9.7027,0;-1.6653,-9.5592,0;-1.1734,-9.1448,0;-3.7324,-8.2231,0;-3.6177,-8.856,0;-.892,-8.3629,0;-1.0037,-7.7306,0;-2.9614,-7.0255,0;-3.4506,-7.4413,0;-2.143,-6.8729,0;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;3.0273,-6.759,0;3.5285,-7.6243,0;3.7106,-6.941,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-.2972,-10.8616,0;-.796,-11.7284,0;-.9799,-11.0456,0;.3856,-10.6777,0;1.2523,-11.1765,0;1.0684,-10.4937,0;.2547,-12.9099,0;-.612,-12.4111,0;-.428,-13.0939,0;2.9847,-11.4061,0;3.668,-11.5882,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;-.7058,-6.0321,0;-.2046,-6.8974,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-2.8452,-2.0709,0;3.3488,-10.0396,0;1.9799,-7.9434,0;-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;-2.3428,-3.8023,0;3.4138,-8.5575,0;.662,-7.2622,0;1.6175,-10.542,0;.7736,-4.097,0;

Duplicates CHEMBL109380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109380.sdf

Formula	C₄₀H₆₂N₈O₇
MW	766.98
InChIKey	ROYKKXNENWERFL-BCHWJBCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	6
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	4.75
logP	5.8969
PSA	226.76
MR	211.02
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.10645
PM7_Total_Energy_ev	-9310.891
PM7_Electronic_Energy_ev	-121367.44117
PM7_Dipole_Debye	2.22678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	709.01
PM7_COSMO_Volue_cubic_ang	989.57
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.66928021978022
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-2-[[(1~{S})-2-[[(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]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)C)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)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C)CC1CCCCC1)O)C
InChI	1/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/f/h43-44,46-48H,41H2
InChI_3D	1S/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/t24-,25-,30-,31-,32-,34-/m0/s1
AuxInfo	1/1/N:23,25,24,22,26,27,28,33,16,1,17,18,2,3,19,20,4,5,32,29,31,6,30,37,36,10,21,7,8,38,35,39,11,34,9,14,13,12,15,40,43,41,44,46,42,47,48,45,54,49,52,51,50,53,55/E:(5,6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;;s7;s8;s11;s21;s23;s12;s13s29;s14s24;s25s33s34;s32;s31s38;s26s27s28;s6d10;d9s10;s9;s12s30;s11s34;s13s36;s14s38;s15s35;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s48;s54;/rC:6.6714,-9.2708,0;5.8061,-8.7695,0;6.6756,-10.2709,0;4.9362,-9.2733,0;5.8058,-10.7747,0;0,1.0051,0;4.9317,-10.2784,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-1.7293,-2.0024,0;2.415,-9.4249,0;1.9114,-6.8275,0;2.0522,-11.7914,0;-2.6508,-9.2333,0;-1.666,-9.0592,0;-3.2983,-8.4712,0;-1.3254,-8.1135,0;-2.9577,-7.5255,0;-1.9695,-7.3418,0;2.6023,1.5026,0;-5.1906,-4.0072,0;3.2779,-7.1916,0;-3.9611,-2.1395,0;-.5466,-11.295,0;.819,-10.9271,0;-.1786,-12.6605,0;3.4174,-11.1555,0;-.8653,-.5012,0;-.5922,-4.2329,0;-.4552,-6.4647,0;-4.3253,-3.506,0;-2.5946,-2.5036,0;2.9162,-10.2902,0;2.4126,-7.6928,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;.3202,-11.7938,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.0934,-3.3689,0;2.9138,-8.5582,0;.9114,-6.8289,0;2.0508,-10.7914,0;-.5946,-2.5008,0;-.8626,-2.5012,0;1.415,-9.4263,0;2.4102,-5.9608,0;2.9189,-12.2902,0;.7743,-4.597,0;1.1869,-12.2926,0;7.104,-9.0202,0;5.8061,-8.2695,0;7.1094,-10.5196,0;4.5036,-9.0226,0;5.808,-11.2747,0;-.4337,1.2538,0;-3.0827,-9.4852,0;-2.4786,-9.7027,0;-1.6653,-9.5592,0;-1.1734,-9.1448,0;-3.7324,-8.2231,0;-3.6177,-8.856,0;-.892,-8.3629,0;-1.0037,-7.7306,0;-2.9614,-7.0255,0;-3.4506,-7.4413,0;-2.143,-6.8729,0;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;3.0273,-6.759,0;3.5285,-7.6243,0;3.7106,-6.941,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;-.2972,-10.8616,0;-.796,-11.7284,0;-.9799,-11.0456,0;.3856,-10.6777,0;1.2523,-11.1765,0;1.0684,-10.4937,0;.2547,-12.9099,0;-.612,-12.4111,0;-.428,-13.0939,0;2.9847,-11.4061,0;3.668,-11.5882,0;-.6147,-.9339,0;-1.1159,-.0685,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;-.7058,-6.0321,0;-.2046,-6.8974,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;-2.8452,-2.0709,0;3.3488,-10.0396,0;1.9799,-7.9434,0;-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;-2.3428,-3.8023,0;3.4138,-8.5575,0;.662,-7.2622,0;1.6175,-10.542,0;.7736,-4.097,0;
Duplicates	CHEMBL109380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109380.sdf