CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109768 (10522)

Formula C₃₉H₆₀N₈O₇

MW 752.95

InChIKey MFAFAEJTFBGXMU-PYJUBEMFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 116

Rotat_Bonds 26

Unbranched_Chain 2

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 4.21

logP 5.5084

PSA 226.76

MR 206.213

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.88956

PM7_Total_Energy_ev -9160.9953

PM7_Electronic_Energy_ev -117697.85361

PM7_Dipole_Debye 7.58032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 695.84

PM7_COSMO_Volue_cubic_ang 966.4

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.857946610930311

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

SMILES c1ccc(cc1)CC(C(=O)NCC(=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)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C

InChI 1/C39H60N8O7/c1-7-24(2)34(37(52)42-22-28-21-41-25(3)44-35(28)40)47-32(49)20-31(48)29(18-26-14-10-8-11-15-26)45-33(50)23-43-36(51)30(19-27-16-12-9-13-17-27)46-38(53)54-39(4,5)6/h9,12-13,16-17,21,24,26,29-31,34,48H,7-8,10-11,14-15,18-20,22-23H2,1-6H3,(H,42,52)(H,43,51)(H,45,50)(H,46,53)(H,47,49)(H2,40,41,44)/f/h42-43,45-47H,40H2

InChI_3D 1S/C39H60N8O7/c1-7-24(2)34(37(52)42-22-28-21-41-25(3)44-35(28)40)47-32(49)20-31(48)29(18-26-14-10-8-11-15-26)45-33(50)23-43-36(51)30(19-27-16-12-9-13-17-27)46-38(53)54-39(4,5)6/h9,12-13,16-17,21,24,26,29-31,34,48H,7-8,10-11,14-15,18-20,22-23H2,1-6H3,(H,42,52)(H,43,51)(H,45,50)(H,46,53)(H,47,49)(H2,40,41,44)/t24-,29+,30+,31-,34-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,27,33,16,1,17,18,2,3,19,20,4,5,32,28,30,6,29,31,36,10,21,7,8,37,35,38,11,12,34,9,14,13,15,39,42,40,43,44,41,46,47,45,53,48,49,51,50,52,54/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;s7;s8;s11;s12;s21;s23;s13;s14s28;s24s33s34;s32;s30s37;s25s26s27;s6d10;d9s10;s9;s13s29;s14s31;s11s34;s12s37;s15s35;d11;d12;d13;d14;d15;s38;s15s39;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;s35;s36;s37;s38;s42;s42;s43;s44;s45;s46;s47;s53;/rC:-2.8971,-12.2247,0;-2.3958,-11.3594,0;-3.8971,-12.229,0;-2.8996,-10.4896,0;-4.401,-11.3592,0;0,1.0051,0;-3.9047,-10.4851,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-.4538,-7.4647,0;-1.7293,-2.0024,0;-3.0512,-7.9683,0;-5.4177,-7.6056,0;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;-7.9189,-6.743,0;-6.9203,-5.7416,0;-6.9175,-7.7416,0;-4.7818,-8.9707,0;-.8653,-.5012,0;-.5922,-4.2329,0;-1.3191,-7.9659,0;.9114,-6.8289,0;-4.3253,-3.506,0;-2.5946,-2.5036,0;-3.9165,-8.4695,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;-6.9189,-6.7416,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.1844,-8.4671,0;-2.0934,-3.3689,0;-.4552,-6.4647,0;-4.4177,-7.6042,0;-.5946,-2.5008,0;.4129,-7.9635,0;-.8626,-2.5012,0;-3.0525,-6.9683,0;-5.9165,-8.4723,0;.7743,-4.597,0;-5.9189,-6.7402,0;-2.6465,-12.6574,0;-1.8958,-11.3595,0;-4.1459,-12.6627,0;-2.6489,-10.057,0;-4.9009,-11.3613,0;-.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;-7.9182,-7.243,0;-7.9196,-6.243,0;-8.4189,-6.7437,0;-7.4203,-5.7423,0;-6.4203,-5.7409,0;-6.921,-5.2416,0;-6.4175,-7.7409,0;-7.4175,-7.7423,0;-6.9168,-8.2416,0;-5.0324,-8.5381,0;-5.2145,-9.2213,0;-.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;-2.8452,-2.0709,0;-3.6659,-8.9022,0;-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;-2.1838,-8.9671,0;-2.3428,-3.8023,0;-.8885,-6.2153,0;-4.1683,-7.1708,0;.7736,-4.097,0;

Duplicates CHEMBL109768

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109768.sdf

Formula	C₃₉H₆₀N₈O₇
MW	752.95
InChIKey	MFAFAEJTFBGXMU-PYJUBEMFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	116
Rotat_Bonds	26
Unbranched_Chain	2
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	4.21
logP	5.5084
PSA	226.76
MR	206.213
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.88956
PM7_Total_Energy_ev	-9160.9953
PM7_Electronic_Energy_ev	-117697.85361
PM7_Dipole_Debye	7.58032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	695.84
PM7_COSMO_Volue_cubic_ang	966.4
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.857946610930311
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[[2-[[(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]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=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)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C
InChI	1/C39H60N8O7/c1-7-24(2)34(37(52)42-22-28-21-41-25(3)44-35(28)40)47-32(49)20-31(48)29(18-26-14-10-8-11-15-26)45-33(50)23-43-36(51)30(19-27-16-12-9-13-17-27)46-38(53)54-39(4,5)6/h9,12-13,16-17,21,24,26,29-31,34,48H,7-8,10-11,14-15,18-20,22-23H2,1-6H3,(H,42,52)(H,43,51)(H,45,50)(H,46,53)(H,47,49)(H2,40,41,44)/f/h42-43,45-47H,40H2
InChI_3D	1S/C39H60N8O7/c1-7-24(2)34(37(52)42-22-28-21-41-25(3)44-35(28)40)47-32(49)20-31(48)29(18-26-14-10-8-11-15-26)45-33(50)23-43-36(51)30(19-27-16-12-9-13-17-27)46-38(53)54-39(4,5)6/h9,12-13,16-17,21,24,26,29-31,34,48H,7-8,10-11,14-15,18-20,22-23H2,1-6H3,(H,42,52)(H,43,51)(H,45,50)(H,46,53)(H,47,49)(H2,40,41,44)/t24-,29+,30+,31-,34-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,27,33,16,1,17,18,2,3,19,20,4,5,32,28,30,6,29,31,36,10,21,7,8,37,35,38,11,12,34,9,14,13,15,39,42,40,43,44,41,46,47,45,53,48,49,51,50,52,54/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;s7;s8;s11;s12;s21;s23;s13;s14s28;s24s33s34;s32;s30s37;s25s26s27;s6d10;d9s10;s9;s13s29;s14s31;s11s34;s12s37;s15s35;d11;d12;d13;d14;d15;s38;s15s39;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;s35;s36;s37;s38;s42;s42;s43;s44;s45;s46;s47;s53;/rC:-2.8971,-12.2247,0;-2.3958,-11.3594,0;-3.8971,-12.229,0;-2.8996,-10.4896,0;-4.401,-11.3592,0;0,1.0051,0;-3.9047,-10.4851,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.0934,-3.3675,0;-.4538,-7.4647,0;-1.7293,-2.0024,0;-3.0512,-7.9683,0;-5.4177,-7.6056,0;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;-7.9189,-6.743,0;-6.9203,-5.7416,0;-6.9175,-7.7416,0;-4.7818,-8.9707,0;-.8653,-.5012,0;-.5922,-4.2329,0;-1.3191,-7.9659,0;.9114,-6.8289,0;-4.3253,-3.506,0;-2.5946,-2.5036,0;-3.9165,-8.4695,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;-6.9189,-6.7416,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.1844,-8.4671,0;-2.0934,-3.3689,0;-.4552,-6.4647,0;-4.4177,-7.6042,0;-.5946,-2.5008,0;.4129,-7.9635,0;-.8626,-2.5012,0;-3.0525,-6.9683,0;-5.9165,-8.4723,0;.7743,-4.597,0;-5.9189,-6.7402,0;-2.6465,-12.6574,0;-1.8958,-11.3595,0;-4.1459,-12.6627,0;-2.6489,-10.057,0;-4.9009,-11.3613,0;-.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;-7.9182,-7.243,0;-7.9196,-6.243,0;-8.4189,-6.7437,0;-7.4203,-5.7423,0;-6.4203,-5.7409,0;-6.921,-5.2416,0;-6.4175,-7.7409,0;-7.4175,-7.7423,0;-6.9168,-8.2416,0;-5.0324,-8.5381,0;-5.2145,-9.2213,0;-.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;-2.8452,-2.0709,0;-3.6659,-8.9022,0;-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;-2.1838,-8.9671,0;-2.3428,-3.8023,0;-.8885,-6.2153,0;-4.1683,-7.1708,0;.7736,-4.097,0;
Duplicates	CHEMBL109768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109768.sdf