CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192619 (2535026)

Formula C₄₄H₆₀N₆O₈

MW 800.99

InChIKey RIHKHMCVFBSXOQ-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 121

Rotat_Bonds 25

Unbranched_Chain 5

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 7.13

logP 6.8508

PSA 175.48

MR 231.217

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.08387

PM7_Total_Energy_ev -9695.75783

PM7_Electronic_Energy_ev -122565.90907

PM7_Dipole_Debye 0.19676

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 737.42

PM7_COSMO_Volue_cubic_ang 1026.67

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.614588596079352

OPENEYE_Name butyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{S})-2-(butoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

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

Canonical_SMILES CCCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCCCC)C(C)C

InChI 1/C44H60N6O8/c1-7-9-25-57-43(55)47-37(29(3)4)41(53)49-23-13-19-35(49)39(51)45-33-17-11-15-31(27-33)21-22-32-16-12-18-34(28-32)46-40(52)36-20-14-24-50(36)42(54)38(30(5)6)48-44(56)58-26-10-8-2/h11-12,15-18,27-30,35-38H,7-10,13-14,19-20,23-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/f/h45-48H

InChI_3D 1S/C44H60N6O8/c1-7-9-25-57-43(55)47-37(29(3)4)41(53)49-23-13-19-35(49)39(51)45-33-17-11-15-31(27-33)21-22-32-16-12-18-34(28-32)46-40(52)36-20-14-24-50(36)42(54)38(30(5)6)48-44(56)58-26-10-8-2/h11-12,15-18,27-30,35-38H,7-10,13-14,19-20,23-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37-,38-/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,35,36,37,38,3,4,21,22,5,6,7,8,23,24,1,2,25,26,39,40,9,10,43,44,11,12,13,14,27,28,41,42,15,16,17,18,19,20,47,48,49,50,45,46,51,52,53,54,55,56,57,58/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)(55,56)(57,58)/gE:(1,2)(3,4)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s1s5d9;s2s6d10;d7s9;d8s10;;;;;;;;;s21;s22;s21;s22;s15s23;s16s24;;;;;;;s29;s30;s35;s36;s37;s38;s17;s18;s31s32s41;s33s34s42;s17s25s27;s18s26s28;s13s15;s14s16;s19s41;s20s42;d15;d16;d17;d18;d19;d20;s19s39;s20s40;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s47;s48;s49;s50;/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;4.6361,-7.4798,0;-.3713,5.5233,0;5.5055,-9.7106,0;;5.1342,-4.1872,0;1.0015,0,0;4.1327,-4.1872,0;-.3065,.9518,0;5.4407,-5.139,0;1.3133,.9518,0;3.8209,-5.139,0;-1.8779,9.8512,0;8.5108,-13.1701,0;-1.7341,3.4232,0;-2.1022,4.7886,0;6.8684,-7.6104,0;7.2365,-8.9759,0;-1.3766,8.9859,0;8.0095,-12.3048,0;-.8753,8.1206,0;7.5082,-11.4396,0;-.374,7.2554,0;7.0069,-10.5743,0;-.3687,3.7913,0;5.5029,-7.9785,0;-1.2355,4.2899,0;6.3697,-8.4772,0;.5008,1.5426,0;4.6334,-5.7298,0;2.8142,1.8162,0;2.32,-6.0035,0;.13,4.6581,0;5.0042,-8.8453,0;1.3151,2.6838,0;3.8191,-6.8711,0;1.3634,3.7939,0;3.7709,-7.9812,0;-1.3713,5.5218,0;5.0069,-10.5774,0;.1274,6.3901,0;6.5055,-9.709,0;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;5.0824,-3.6899,0;5.6235,-4.0841,0;1.4904,-.1047,0;.9488,-.4972,0;3.6438,-4.0825,0;4.1854,-3.69,0;-.7634,.7487,0;-.5571,1.3845,0;5.8976,-4.9359,0;5.6914,-5.5717,0;1.7697,.7476,0;3.3645,-4.9349,0;-1.4453,10.1018,0;-2.3106,9.6005,0;-2.1286,10.2838,0;8.9435,-12.9194,0;8.0782,-13.4207,0;8.7615,-13.6027,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;6.435,-7.3611,0;7.3018,-7.8597,0;7.1177,-7.177,0;7.4858,-8.5425,0;6.9871,-9.4093,0;7.6699,-9.2252,0;-1.8092,8.7352,0;-.944,9.2366,0;7.5769,-12.5555,0;8.4421,-12.0542,0;-1.3079,7.87,0;-.4427,8.3713,0;7.0756,-11.6902,0;7.9408,-11.1889,0;-.8066,7.0047,0;.0587,7.506,0;6.5742,-10.825,0;7.4395,-10.3236,0;-.618,3.3579,0;5.7522,-7.5451,0;-.9861,4.7233,0;6.1203,-8.9106,0;3.0647,2.249,0;2.0696,-6.4362,0;.63,4.6588,0;4.5042,-8.8461,0;

Duplicates CHEMBL5192619

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192619.sdf

Formula	C₄₄H₆₀N₆O₈
MW	800.99
InChIKey	RIHKHMCVFBSXOQ-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	121
Rotat_Bonds	25
Unbranched_Chain	5
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	7.13
logP	6.8508
PSA	175.48
MR	231.217
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.08387
PM7_Total_Energy_ev	-9695.75783
PM7_Electronic_Energy_ev	-122565.90907
PM7_Dipole_Debye	0.19676
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	737.42
PM7_COSMO_Volue_cubic_ang	1026.67
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.614588596079352
OPENEYE_Name	butyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{S})-2-(butoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)OCCCC)c3cccc(c3)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#Cc1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCCCC)C(C)C
InChI	1/C44H60N6O8/c1-7-9-25-57-43(55)47-37(29(3)4)41(53)49-23-13-19-35(49)39(51)45-33-17-11-15-31(27-33)21-22-32-16-12-18-34(28-32)46-40(52)36-20-14-24-50(36)42(54)38(30(5)6)48-44(56)58-26-10-8-2/h11-12,15-18,27-30,35-38H,7-10,13-14,19-20,23-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/f/h45-48H
InChI_3D	1S/C44H60N6O8/c1-7-9-25-57-43(55)47-37(29(3)4)41(53)49-23-13-19-35(49)39(51)45-33-17-11-15-31(27-33)21-22-32-16-12-18-34(28-32)46-40(52)36-20-14-24-50(36)42(54)38(30(5)6)48-44(56)58-26-10-8-2/h11-12,15-18,27-30,35-38H,7-10,13-14,19-20,23-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37-,38-/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,35,36,37,38,3,4,21,22,5,6,7,8,23,24,1,2,25,26,39,40,9,10,43,44,11,12,13,14,27,28,41,42,15,16,17,18,19,20,47,48,49,50,45,46,51,52,53,54,55,56,57,58/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)(55,56)(57,58)/gE:(1,2)(3,4)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s1s5d9;s2s6d10;d7s9;d8s10;;;;;;;;;s21;s22;s21;s22;s15s23;s16s24;;;;;;;s29;s30;s35;s36;s37;s38;s17;s18;s31s32s41;s33s34s42;s17s25s27;s18s26s28;s13s15;s14s16;s19s41;s20s42;d15;d16;d17;d18;d19;d20;s19s39;s20s40;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s47;s48;s49;s50;/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;4.6361,-7.4798,0;-.3713,5.5233,0;5.5055,-9.7106,0;;5.1342,-4.1872,0;1.0015,0,0;4.1327,-4.1872,0;-.3065,.9518,0;5.4407,-5.139,0;1.3133,.9518,0;3.8209,-5.139,0;-1.8779,9.8512,0;8.5108,-13.1701,0;-1.7341,3.4232,0;-2.1022,4.7886,0;6.8684,-7.6104,0;7.2365,-8.9759,0;-1.3766,8.9859,0;8.0095,-12.3048,0;-.8753,8.1206,0;7.5082,-11.4396,0;-.374,7.2554,0;7.0069,-10.5743,0;-.3687,3.7913,0;5.5029,-7.9785,0;-1.2355,4.2899,0;6.3697,-8.4772,0;.5008,1.5426,0;4.6334,-5.7298,0;2.8142,1.8162,0;2.32,-6.0035,0;.13,4.6581,0;5.0042,-8.8453,0;1.3151,2.6838,0;3.8191,-6.8711,0;1.3634,3.7939,0;3.7709,-7.9812,0;-1.3713,5.5218,0;5.0069,-10.5774,0;.1274,6.3901,0;6.5055,-9.709,0;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;5.0824,-3.6899,0;5.6235,-4.0841,0;1.4904,-.1047,0;.9488,-.4972,0;3.6438,-4.0825,0;4.1854,-3.69,0;-.7634,.7487,0;-.5571,1.3845,0;5.8976,-4.9359,0;5.6914,-5.5717,0;1.7697,.7476,0;3.3645,-4.9349,0;-1.4453,10.1018,0;-2.3106,9.6005,0;-2.1286,10.2838,0;8.9435,-12.9194,0;8.0782,-13.4207,0;8.7615,-13.6027,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;6.435,-7.3611,0;7.3018,-7.8597,0;7.1177,-7.177,0;7.4858,-8.5425,0;6.9871,-9.4093,0;7.6699,-9.2252,0;-1.8092,8.7352,0;-.944,9.2366,0;7.5769,-12.5555,0;8.4421,-12.0542,0;-1.3079,7.87,0;-.4427,8.3713,0;7.0756,-11.6902,0;7.9408,-11.1889,0;-.8066,7.0047,0;.0587,7.506,0;6.5742,-10.825,0;7.4395,-10.3236,0;-.618,3.3579,0;5.7522,-7.5451,0;-.9861,4.7233,0;6.1203,-8.9106,0;3.0647,2.249,0;2.0696,-6.4362,0;.63,4.6588,0;4.5042,-8.8461,0;
Duplicates	CHEMBL5192619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192619.sdf