CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196366 (2539145)

Formula C₄₀H₅₂N₆O₈

MW 744.89

InChIKey HMTLQWZNDXHDHH-IBCRRBPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.34

logP 5.2904

PSA 175.48

MR 211.989

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.48522

PM7_Total_Energy_ev -9095.85156

PM7_Electronic_Energy_ev -103725.06972

PM7_Dipole_Debye 1.72984

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 748.27

PM7_COSMO_Volue_cubic_ang 941.43

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.915558837950478

OPENEYE_Name methyl ~{N}-[(1~{R})-1-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{R})-2-(methoxycarbonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate

SMILES C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)OC)c3cccc(c3)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC)CC(C)C)CC(C)C

InChI 1/C40H52N6O8/c1-25(2)21-31(43-39(51)53-5)37(49)45-19-9-15-33(45)35(47)41-29-13-7-11-27(23-29)17-18-28-12-8-14-30(24-28)42-36(48)34-16-10-20-46(34)38(50)32(22-26(3)4)44-40(52)54-6/h7-8,11-14,23-26,31-34H,9-10,15-16,19-22H2,1-6H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/f/h41-44H

InChI_3D 1S/C40H52N6O8/c1-25(2)21-31(43-39(51)53-5)37(49)45-19-9-15-33(45)35(47)41-29-13-7-11-27(23-29)17-18-28-12-8-14-30(24-28)42-36(48)34-16-10-20-46(34)38(50)32(22-26(3)4)44-40(52)54-6/h7-8,11-14,23-26,31-34H,9-10,15-16,19-22H2,1-6H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/t31-,32-,33+,34+/m1/s1

AuxInfo 1/1/N:29,30,31,32,33,34,3,4,21,22,5,6,7,8,23,24,1,2,25,26,35,36,9,10,39,40,11,12,13,14,37,38,27,28,15,16,17,18,19,20,43,44,45,46,41,42,47,48,49,50,51,52,53,54/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s1s5d9;s2s6d10;d7s9;d8s10;;;;;;;;;s21;s22;s21;s22;s15s23;s16s24;;;;;;;;;s17s35;s18s36;s29s30s35;s31s32s36;s17s25s27;s18s26s28;s13s15;s14s16;s19s37;s20s38;d15;d16;d17;d18;d19;d20;s19s33;s20s34;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s43;s44;s45;s46;/rC:2.817,-1.6605,0;2.3173,-2.5267,0;4.8201,.0716,0;.3141,-4.2589,0;4.3166,-.7925,0;.8176,-3.3948,0;4.3184,.9427,0;.8158,-5.1299,0;2.8149,.0768,0;2.3193,-4.264,0;3.3166,-.7943,0;1.8176,-3.3929,0;3.3133,.9497,0;1.8209,-5.1369,0;1.8142,1.8173,0;3.32,-6.0045,0;.4981,3.2926,0;5.0108,-5.9319,0;-.3713,5.5233,0;7.6107,-5.4415,0;;5.5047,-8.4756,0;1.0015,0,0;4.5032,-8.4735,0;-.3065,.9518,0;5.8132,-7.5245,0;1.3133,.9518,0;4.1934,-7.521,0;-2.6009,3.9218,0;-2.969,5.2873,0;5.7529,-3.2026,0;4.3882,-2.8316,0;-.374,7.2554,0;9.3427,-5.4478,0;-1.2355,4.2899,0;5.3818,-4.5673,0;-.3687,3.7913,0;5.8787,-5.4351,0;-2.1022,4.7886,0;4.885,-3.6994,0;.5008,1.5426,0;5.0072,-6.9319,0;2.8142,1.8162,0;2.32,-6.0035,0;.13,4.6581,0;6.7465,-4.9383,0;1.3151,2.6838,0;3.8209,-5.139,0;1.3634,3.7939,0;4.1466,-5.4288,0;-1.3713,5.5218,0;7.607,-6.4414,0;.1274,6.3901,0;8.4785,-4.9446,0;5.3201,.0703,0;-.1859,-4.2576,0;4.5662,-1.2257,0;.5681,-2.9615,0;4.5702,1.3747,0;.5641,-5.5619,0;2.3149,.0758,0;2.8193,-4.2631,0;.0518,-.4973,0;-.4893,-.1031,0;5.4518,-8.9728,0;5.9937,-8.5797,0;1.4904,-.1047,0;.9488,-.4972,0;4.014,-8.5772,0;4.5548,-8.9708,0;-.7634,.7487,0;-.5571,1.3845,0;6.2697,-7.7285,0;6.0647,-7.0923,0;1.7697,.7476,0;3.7365,-7.7242,0;-3.0343,4.1712,0;-2.1675,3.6725,0;-2.8503,3.4884,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;6.0013,-3.6365,0;5.5044,-2.7687,0;6.1868,-2.9542,0;4.8221,-2.5832,0;3.9542,-3.08,0;4.1398,-2.3976,0;.0587,7.506,0;-.8066,7.0047,0;-.6246,7.688,0;9.5943,-5.0157,0;9.0912,-5.8799,0;9.7748,-5.6994,0;-.9861,4.7233,0;-1.4848,3.8566,0;5.8158,-4.3189,0;4.9479,-4.8157,0;-.618,3.3579,0;6.1271,-5.869,0;-1.8529,5.222,0;4.4511,-3.9478,0;3.0647,2.249,0;2.0696,-6.4362,0;.63,4.6588,0;6.7483,-4.4383,0;

Duplicates CHEMBL5196366;CHEMBL5201104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196366.sdf

Formula	C₄₀H₅₂N₆O₈
MW	744.89
InChIKey	HMTLQWZNDXHDHH-IBCRRBPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.34
logP	5.2904
PSA	175.48
MR	211.989
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.48522
PM7_Total_Energy_ev	-9095.85156
PM7_Electronic_Energy_ev	-103725.06972
PM7_Dipole_Debye	1.72984
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	748.27
PM7_COSMO_Volue_cubic_ang	941.43
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.915558837950478
OPENEYE_Name	methyl ~{N}-[(1~{R})-1-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{R})-2-(methoxycarbonylamino)-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate
SMILES	C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)OC)c3cccc(c3)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC)CC(C)C)CC(C)C
InChI	1/C40H52N6O8/c1-25(2)21-31(43-39(51)53-5)37(49)45-19-9-15-33(45)35(47)41-29-13-7-11-27(23-29)17-18-28-12-8-14-30(24-28)42-36(48)34-16-10-20-46(34)38(50)32(22-26(3)4)44-40(52)54-6/h7-8,11-14,23-26,31-34H,9-10,15-16,19-22H2,1-6H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/f/h41-44H
InChI_3D	1S/C40H52N6O8/c1-25(2)21-31(43-39(51)53-5)37(49)45-19-9-15-33(45)35(47)41-29-13-7-11-27(23-29)17-18-28-12-8-14-30(24-28)42-36(48)34-16-10-20-46(34)38(50)32(22-26(3)4)44-40(52)54-6/h7-8,11-14,23-26,31-34H,9-10,15-16,19-22H2,1-6H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/t31-,32-,33+,34+/m1/s1
AuxInfo	1/1/N:29,30,31,32,33,34,3,4,21,22,5,6,7,8,23,24,1,2,25,26,35,36,9,10,39,40,11,12,13,14,37,38,27,28,15,16,17,18,19,20,43,44,45,46,41,42,47,48,49,50,51,52,53,54/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s1s5d9;s2s6d10;d7s9;d8s10;;;;;;;;;s21;s22;s21;s22;s15s23;s16s24;;;;;;;;;s17s35;s18s36;s29s30s35;s31s32s36;s17s25s27;s18s26s28;s13s15;s14s16;s19s37;s20s38;d15;d16;d17;d18;d19;d20;s19s33;s20s34;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s43;s44;s45;s46;/rC:2.817,-1.6605,0;2.3173,-2.5267,0;4.8201,.0716,0;.3141,-4.2589,0;4.3166,-.7925,0;.8176,-3.3948,0;4.3184,.9427,0;.8158,-5.1299,0;2.8149,.0768,0;2.3193,-4.264,0;3.3166,-.7943,0;1.8176,-3.3929,0;3.3133,.9497,0;1.8209,-5.1369,0;1.8142,1.8173,0;3.32,-6.0045,0;.4981,3.2926,0;5.0108,-5.9319,0;-.3713,5.5233,0;7.6107,-5.4415,0;;5.5047,-8.4756,0;1.0015,0,0;4.5032,-8.4735,0;-.3065,.9518,0;5.8132,-7.5245,0;1.3133,.9518,0;4.1934,-7.521,0;-2.6009,3.9218,0;-2.969,5.2873,0;5.7529,-3.2026,0;4.3882,-2.8316,0;-.374,7.2554,0;9.3427,-5.4478,0;-1.2355,4.2899,0;5.3818,-4.5673,0;-.3687,3.7913,0;5.8787,-5.4351,0;-2.1022,4.7886,0;4.885,-3.6994,0;.5008,1.5426,0;5.0072,-6.9319,0;2.8142,1.8162,0;2.32,-6.0035,0;.13,4.6581,0;6.7465,-4.9383,0;1.3151,2.6838,0;3.8209,-5.139,0;1.3634,3.7939,0;4.1466,-5.4288,0;-1.3713,5.5218,0;7.607,-6.4414,0;.1274,6.3901,0;8.4785,-4.9446,0;5.3201,.0703,0;-.1859,-4.2576,0;4.5662,-1.2257,0;.5681,-2.9615,0;4.5702,1.3747,0;.5641,-5.5619,0;2.3149,.0758,0;2.8193,-4.2631,0;.0518,-.4973,0;-.4893,-.1031,0;5.4518,-8.9728,0;5.9937,-8.5797,0;1.4904,-.1047,0;.9488,-.4972,0;4.014,-8.5772,0;4.5548,-8.9708,0;-.7634,.7487,0;-.5571,1.3845,0;6.2697,-7.7285,0;6.0647,-7.0923,0;1.7697,.7476,0;3.7365,-7.7242,0;-3.0343,4.1712,0;-2.1675,3.6725,0;-2.8503,3.4884,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;6.0013,-3.6365,0;5.5044,-2.7687,0;6.1868,-2.9542,0;4.8221,-2.5832,0;3.9542,-3.08,0;4.1398,-2.3976,0;.0587,7.506,0;-.8066,7.0047,0;-.6246,7.688,0;9.5943,-5.0157,0;9.0912,-5.8799,0;9.7748,-5.6994,0;-.9861,4.7233,0;-1.4848,3.8566,0;5.8158,-4.3189,0;4.9479,-4.8157,0;-.618,3.3579,0;6.1271,-5.869,0;-1.8529,5.222,0;4.4511,-3.9478,0;3.0647,2.249,0;2.0696,-6.4362,0;.63,4.6588,0;6.7483,-4.4383,0;
Duplicates	CHEMBL5196366;CHEMBL5201104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196366.sdf