CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109871 (10641)

Formula C₄₀H₆₁N₇O₉S

MW 816.02

InChIKey HCHGOFLDYWGIJR-DKNIOQKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 120

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 3.99

logP 6.066

PSA 257.25

MR 217.182

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.22088

PM7_Total_Energy_ev -9878.16019

PM7_Electronic_Energy_ev -133713.71384

PM7_Dipole_Debye 5.15345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 694.25

PM7_COSMO_Volue_cubic_ang 1006.33

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 2.816234949267193

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-3-[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]-2-oxo-ethyl]sulfonyl-1-benzyl-2-oxo-propyl]carbamate

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

InChI 1/C40H61N7O9S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-57(54,55)23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)56-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/f/h43,45-47H,41H2

InChI_3D 1S/C40H61N7O9S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-57(54,55)23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)56-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,27,34,16,1,17,18,2,3,19,20,4,5,33,28,31,6,29,30,32,37,10,21,7,8,38,35,39,11,12,13,36,9,14,15,40,43,41,44,42,46,47,45,55,48,49,50,51,52,53,54,56,57/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)(54,55)/F:m/E:m/CRV:57.6/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;s7;s8;s11;s12;s13;s21;s23;s11s28;s14;s24s34s36;s33;s31s38;s25s26s27;s6d10;d9s10;s9;s14s29;s12s36;s13s38;s15s35;d11;d12;d13;d14;d15;;;s39;s15s40;s30s32d53d54;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;s55;/rC:-16.5734,1.6163,0;-16.575,.6162,0;-15.7095,2.12,0;-15.7037,.1148,0;-14.8383,1.6186,0;0,1.0051,0;-14.831,.6135,0;;.8674,-.4976,0;1.7348,1.0051,0;-12.5988,.4826,0;-4.0976,-.3717,0;-8.5988,.4881,0;-2.5974,-.5036,0;-12.2295,-1.8829,0;-5.7963,-4.6616,0;-5.4547,-3.7217,0;-6.7801,-4.8414,0;-6.1034,-2.9538,0;-7.4288,-4.0735,0;-7.0938,-3.1258,0;2.6023,1.5026,0;-2.6029,3.4964,0;-1.6001,1.4978,0;-11.36,-4.3817,0;-12.3614,-3.3831,0;-10.3614,-3.3804,0;-13.9643,.1147,0;-.8653,-.5012,0;-11.5988,.484,0;-5.0976,-.3731,0;-9.5988,.4867,0;-7.0962,-1.3758,0;-2.6015,2.4964,0;-13.0976,-.3841,0;-2.5988,.4964,0;-2.6001,1.4964,0;-7.0976,-.3758,0;-6.0976,-.3745,0;-11.3614,-3.3817,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-3.5988,.495,0;-8.0976,-.3772,0;-12.2308,-.8829,0;-13.1,1.3479,0;-3.5964,-1.237,0;-8.1,1.3548,0;-3.4627,-1.0048,0;-13.0948,-2.3841,0;-10.5974,-.5147,0;-10.6001,1.4853,0;-6.0989,.6255,0;-11.3627,-2.3817,0;-10.5988,.4853,0;-17.0068,1.8657,0;-17.008,.3663,0;-15.7109,2.62,0;-15.7045,-.3852,0;-14.4064,1.8705,0;-.4337,1.2538,0;-5.7942,-5.1616,0;-5.3037,-4.7472,0;-5.0214,-3.9711,0;-5.1343,-3.3379,0;-7.212,-5.0932,0;-6.6066,-5.3103,0;-5.6708,-2.7032,0;-6.2742,-2.4839,0;-7.8636,-3.8267,0;-7.7481,-4.4582,0;-7.5866,-3.0416,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.1029,3.4971,0;-3.1029,3.4957,0;-2.6036,3.9964,0;-1.6008,1.9978,0;-1.5995,.9978,0;-1.1001,1.4985,0;-10.86,-4.381,0;-11.86,-4.3824,0;-11.3593,-4.8817,0;-12.3607,-3.8831,0;-12.3621,-2.8831,0;-12.8614,-3.3838,0;-10.3621,-2.8804,0;-10.3607,-3.8804,0;-9.8614,-3.3797,0;-14.2137,-.3187,0;-13.7149,.548,0;-1.1159,-.0685,0;-.6147,-.9339,0;-11.5981,-.016,0;-11.5994,.984,0;-5.0983,.1269,0;-5.0969,-.8731,0;-9.5994,.9867,0;-9.5981,-.0133,0;-6.5962,-1.3751,0;-7.5962,-1.3765,0;-3.1015,2.4957,0;-2.1015,2.4971,0;-13.347,-.8175,0;-2.0988,.4971,0;-3.1001,1.4957,0;-7.0983,.1242,0;-6.0969,-.8745,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-3.8494,.9277,0;-8.347,-.8106,0;-11.7982,-.6323,0;-5.6663,.8761,0;

Duplicates CHEMBL109871

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109871.sdf

Formula	C₄₀H₆₁N₇O₉S
MW	816.02
InChIKey	HCHGOFLDYWGIJR-DKNIOQKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	120
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	3.99
logP	6.066
PSA	257.25
MR	217.182
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.22088
PM7_Total_Energy_ev	-9878.16019
PM7_Electronic_Energy_ev	-133713.71384
PM7_Dipole_Debye	5.15345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	694.25
PM7_COSMO_Volue_cubic_ang	1006.33
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	2.816234949267193
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-3-[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]-2-oxo-ethyl]sulfonyl-1-benzyl-2-oxo-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)CS(=O)(=O)CC(=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)CS(=O)(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C
InChI	1/C40H61N7O9S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-57(54,55)23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)56-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/f/h43,45-47H,41H2
InChI_3D	1S/C40H61N7O9S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-57(54,55)23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)56-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,27,34,16,1,17,18,2,3,19,20,4,5,33,28,31,6,29,30,32,37,10,21,7,8,38,35,39,11,12,13,36,9,14,15,40,43,41,44,42,46,47,45,55,48,49,50,51,52,53,54,56,57/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)(54,55)/F:m/E:m/CRV:57.6/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;;;;s7;s8;s11;s12;s13;s21;s23;s11s28;s14;s24s34s36;s33;s31s38;s25s26s27;s6d10;d9s10;s9;s14s29;s12s36;s13s38;s15s35;d11;d12;d13;d14;d15;;;s39;s15s40;s30s32d53d54;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;s55;/rC:-16.5734,1.6163,0;-16.575,.6162,0;-15.7095,2.12,0;-15.7037,.1148,0;-14.8383,1.6186,0;0,1.0051,0;-14.831,.6135,0;;.8674,-.4976,0;1.7348,1.0051,0;-12.5988,.4826,0;-4.0976,-.3717,0;-8.5988,.4881,0;-2.5974,-.5036,0;-12.2295,-1.8829,0;-5.7963,-4.6616,0;-5.4547,-3.7217,0;-6.7801,-4.8414,0;-6.1034,-2.9538,0;-7.4288,-4.0735,0;-7.0938,-3.1258,0;2.6023,1.5026,0;-2.6029,3.4964,0;-1.6001,1.4978,0;-11.36,-4.3817,0;-12.3614,-3.3831,0;-10.3614,-3.3804,0;-13.9643,.1147,0;-.8653,-.5012,0;-11.5988,.484,0;-5.0976,-.3731,0;-9.5988,.4867,0;-7.0962,-1.3758,0;-2.6015,2.4964,0;-13.0976,-.3841,0;-2.5988,.4964,0;-2.6001,1.4964,0;-7.0976,-.3758,0;-6.0976,-.3745,0;-11.3614,-3.3817,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-3.5988,.495,0;-8.0976,-.3772,0;-12.2308,-.8829,0;-13.1,1.3479,0;-3.5964,-1.237,0;-8.1,1.3548,0;-3.4627,-1.0048,0;-13.0948,-2.3841,0;-10.5974,-.5147,0;-10.6001,1.4853,0;-6.0989,.6255,0;-11.3627,-2.3817,0;-10.5988,.4853,0;-17.0068,1.8657,0;-17.008,.3663,0;-15.7109,2.62,0;-15.7045,-.3852,0;-14.4064,1.8705,0;-.4337,1.2538,0;-5.7942,-5.1616,0;-5.3037,-4.7472,0;-5.0214,-3.9711,0;-5.1343,-3.3379,0;-7.212,-5.0932,0;-6.6066,-5.3103,0;-5.6708,-2.7032,0;-6.2742,-2.4839,0;-7.8636,-3.8267,0;-7.7481,-4.4582,0;-7.5866,-3.0416,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.1029,3.4971,0;-3.1029,3.4957,0;-2.6036,3.9964,0;-1.6008,1.9978,0;-1.5995,.9978,0;-1.1001,1.4985,0;-10.86,-4.381,0;-11.86,-4.3824,0;-11.3593,-4.8817,0;-12.3607,-3.8831,0;-12.3621,-2.8831,0;-12.8614,-3.3838,0;-10.3621,-2.8804,0;-10.3607,-3.8804,0;-9.8614,-3.3797,0;-14.2137,-.3187,0;-13.7149,.548,0;-1.1159,-.0685,0;-.6147,-.9339,0;-11.5981,-.016,0;-11.5994,.984,0;-5.0983,.1269,0;-5.0969,-.8731,0;-9.5994,.9867,0;-9.5981,-.0133,0;-6.5962,-1.3751,0;-7.5962,-1.3765,0;-3.1015,2.4957,0;-2.1015,2.4971,0;-13.347,-.8175,0;-2.0988,.4971,0;-3.1001,1.4957,0;-7.0983,.1242,0;-6.0969,-.8745,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-3.8494,.9277,0;-8.347,-.8106,0;-11.7982,-.6323,0;-5.6663,.8761,0;
Duplicates	CHEMBL109871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109871.sdf