CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189551 (2531638)

Formula C₄₁H₄₆N₆O₈

MW 750.85

InChIKey FHUDTUVXTASMDZ-MJFCMENWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 105

Rotat_Bonds 19

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 2

XLogP3 0

XLogP 4.9

logP 5.2269

PSA 175.48

MR 212.441

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.71083

PM7_Total_Energy_ev -9136.50357

PM7_Electronic_Energy_ev -104243.7771

PM7_Dipole_Debye 2.50004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 717.27

PM7_COSMO_Volue_cubic_ang 902.88

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.861213267813268

OPENEYE_Name methyl ~{N}-[(1~{R})-2-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate

SMILES C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)OC)c3cccc(c3)NC(=O)C4CCCN4C(=O)C(c5ccccc5)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](c1ccccc1)NC(=O)OC)C(C)C

InChI 1/C41H46N6O8/c1-26(2)34(44-40(52)54-3)38(50)46-22-10-18-32(46)36(48)42-30-16-8-12-27(24-30)20-21-28-13-9-17-31(25-28)43-37(49)33-19-11-23-47(33)39(51)35(45-41(53)55-4)29-14-6-5-7-15-29/h5-9,12-17,24-26,32-35H,10-11,18-19,22-23H2,1-4H3,(H,42,48)(H,43,49)(H,44,52)(H,45,53)/f/h42-45H

InChI_3D 1S/C41H46N6O8/c1-26(2)34(44-40(52)54-3)38(50)46-22-10-18-32(46)36(48)42-30-16-8-12-27(24-30)20-21-28-13-9-17-31(25-28)43-37(49)33-19-11-23-47(33)39(51)35(45-41(53)55-4)29-14-6-5-7-15-29/h5-9,12-17,24-26,32-35H,10-11,18-19,22-23H2,1-4H3,(H,42,48)(H,43,49)(H,44,52)(H,45,53)/t32-,33-,34-,35+/m0/s1

AuxInfo 1/1/N:35,36,38,37,3,4,5,7,6,28,27,9,8,10,11,13,12,30,29,2,1,32,31,15,14,41,17,16,18,20,19,34,33,40,39,22,21,24,23,26,25,45,44,47,46,43,42,49,48,51,50,53,52,55,54/E:(1,2)(6,7)(14,15)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;d7;s4;d5;s6;s7;;;s1s8d14;s2s9d15;d10s11;d12s14;d13s15;;;;;;;;;s27;s28;s27;s28;s21s29;s22s30;;;;;s18s23;s24;s35s36s40;s23s31s33;s24s32s34;s19s21;s20s22;s25s39;s26s40;d21;d22;d23;d24;d25;d26;s25s37;s26s38;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s41;s44;s45;s46;s47;/rC:2.817,-1.6605,0;2.3173,-2.5267,0;-3.6281,5.6665,0;-2.7643,6.1703,0;-3.6295,4.6665,0;4.8201,.0716,0;.3141,-4.2589,0;4.3166,-.7925,0;.8176,-3.3948,0;-1.893,5.6691,0;-2.7582,4.1652,0;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;-1.8855,4.664,0;3.3133,.9497,0;1.8209,-5.1369,0;1.8142,1.8173,0;3.32,-6.0045,0;.4981,3.2926,0;4.6365,-5.282,0;1.13,4.6596,0;5.5107,-3.0532,0;;5.1304,-7.8257,0;1.0015,0,0;4.1289,-7.8236,0;-.3065,.9518,0;5.4389,-6.8745,0;1.3133,.9518,0;3.8191,-6.8711,0;6.869,-5.1562,0;7.2401,-3.7915,0;1.1274,6.3916,0;7.0138,-2.1926,0;-.3687,3.7913,0;5.5044,-4.7852,0;6.3722,-4.2884,0;.5008,1.5426,0;4.6328,-6.282,0;2.8142,1.8162,0;2.32,-6.0035,0;.13,4.6581,0;5.0075,-3.9174,0;1.3151,2.6838,0;3.8209,-5.139,0;1.3634,3.7939,0;3.7723,-4.7789,0;1.6313,3.7943,0;5.0139,-2.1853,0;1.6287,5.5264,0;6.5107,-3.0568,0;-4.0615,5.9158,0;-2.7658,6.6703,0;-4.0625,4.4164,0;5.3201,.0703,0;-.1859,-4.2576,0;4.5662,-1.2257,0;.5681,-2.9615,0;-1.4611,5.921,0;-2.7589,3.6652,0;4.5702,1.3747,0;.5641,-5.5619,0;2.3149,.0758,0;2.8193,-4.2631,0;.0518,-.4973,0;-.4893,-.1031,0;5.0775,-8.3229,0;5.6194,-7.9298,0;1.4904,-.1047,0;.9488,-.4972,0;3.6397,-7.9273,0;4.1805,-8.3209,0;-.7634,.7487,0;-.5571,1.3845,0;5.8954,-7.0786,0;5.6904,-6.4424,0;1.7697,.7476,0;3.3622,-7.0743,0;6.4351,-5.4046,0;7.303,-4.9078,0;7.1174,-5.5901,0;7.4885,-4.2255,0;6.9916,-3.3576,0;7.674,-3.5431,0;1.56,6.6423,0;.6947,6.141,0;.8767,6.8243,0;7.4459,-2.4442,0;6.5817,-1.941,0;7.2654,-1.7605,0;-.618,3.3579,0;5.7528,-5.2191,0;6.1238,-3.8544,0;3.0647,2.249,0;2.0696,-6.4362,0;-.1206,5.0907,0;4.5075,-3.9155,0;

Duplicates CHEMBL5189551

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189551.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189551.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189551.sdf

Formula	C₄₁H₄₆N₆O₈
MW	750.85
InChIKey	FHUDTUVXTASMDZ-MJFCMENWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	105
Rotat_Bonds	19
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	2
XLogP3	0
XLogP	4.9
logP	5.2269
PSA	175.48
MR	212.441
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.71083
PM7_Total_Energy_ev	-9136.50357
PM7_Electronic_Energy_ev	-104243.7771
PM7_Dipole_Debye	2.50004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	717.27
PM7_COSMO_Volue_cubic_ang	902.88
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.861213267813268
OPENEYE_Name	methyl ~{N}-[(1~{R})-2-[(2~{S})-2-[[3-[2-[3-[[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
SMILES	C(#Cc1cccc(c1)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)OC)c3cccc(c3)NC(=O)C4CCCN4C(=O)C(c5ccccc5)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](c1ccccc1)NC(=O)OC)C(C)C
InChI	1/C41H46N6O8/c1-26(2)34(44-40(52)54-3)38(50)46-22-10-18-32(46)36(48)42-30-16-8-12-27(24-30)20-21-28-13-9-17-31(25-28)43-37(49)33-19-11-23-47(33)39(51)35(45-41(53)55-4)29-14-6-5-7-15-29/h5-9,12-17,24-26,32-35H,10-11,18-19,22-23H2,1-4H3,(H,42,48)(H,43,49)(H,44,52)(H,45,53)/f/h42-45H
InChI_3D	1S/C41H46N6O8/c1-26(2)34(44-40(52)54-3)38(50)46-22-10-18-32(46)36(48)42-30-16-8-12-27(24-30)20-21-28-13-9-17-31(25-28)43-37(49)33-19-11-23-47(33)39(51)35(45-41(53)55-4)29-14-6-5-7-15-29/h5-9,12-17,24-26,32-35H,10-11,18-19,22-23H2,1-4H3,(H,42,48)(H,43,49)(H,44,52)(H,45,53)/t32-,33-,34-,35+/m0/s1
AuxInfo	1/1/N:35,36,38,37,3,4,5,7,6,28,27,9,8,10,11,13,12,30,29,2,1,32,31,15,14,41,17,16,18,20,19,34,33,40,39,22,21,24,23,26,25,45,44,47,46,43,42,49,48,51,50,53,52,55,54/E:(1,2)(6,7)(14,15)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;d7;s4;d5;s6;s7;;;s1s8d14;s2s9d15;d10s11;d12s14;d13s15;;;;;;;;;s27;s28;s27;s28;s21s29;s22s30;;;;;s18s23;s24;s35s36s40;s23s31s33;s24s32s34;s19s21;s20s22;s25s39;s26s40;d21;d22;d23;d24;d25;d26;s25s37;s26s38;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s41;s44;s45;s46;s47;/rC:2.817,-1.6605,0;2.3173,-2.5267,0;-3.6281,5.6665,0;-2.7643,6.1703,0;-3.6295,4.6665,0;4.8201,.0716,0;.3141,-4.2589,0;4.3166,-.7925,0;.8176,-3.3948,0;-1.893,5.6691,0;-2.7582,4.1652,0;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;-1.8855,4.664,0;3.3133,.9497,0;1.8209,-5.1369,0;1.8142,1.8173,0;3.32,-6.0045,0;.4981,3.2926,0;4.6365,-5.282,0;1.13,4.6596,0;5.5107,-3.0532,0;;5.1304,-7.8257,0;1.0015,0,0;4.1289,-7.8236,0;-.3065,.9518,0;5.4389,-6.8745,0;1.3133,.9518,0;3.8191,-6.8711,0;6.869,-5.1562,0;7.2401,-3.7915,0;1.1274,6.3916,0;7.0138,-2.1926,0;-.3687,3.7913,0;5.5044,-4.7852,0;6.3722,-4.2884,0;.5008,1.5426,0;4.6328,-6.282,0;2.8142,1.8162,0;2.32,-6.0035,0;.13,4.6581,0;5.0075,-3.9174,0;1.3151,2.6838,0;3.8209,-5.139,0;1.3634,3.7939,0;3.7723,-4.7789,0;1.6313,3.7943,0;5.0139,-2.1853,0;1.6287,5.5264,0;6.5107,-3.0568,0;-4.0615,5.9158,0;-2.7658,6.6703,0;-4.0625,4.4164,0;5.3201,.0703,0;-.1859,-4.2576,0;4.5662,-1.2257,0;.5681,-2.9615,0;-1.4611,5.921,0;-2.7589,3.6652,0;4.5702,1.3747,0;.5641,-5.5619,0;2.3149,.0758,0;2.8193,-4.2631,0;.0518,-.4973,0;-.4893,-.1031,0;5.0775,-8.3229,0;5.6194,-7.9298,0;1.4904,-.1047,0;.9488,-.4972,0;3.6397,-7.9273,0;4.1805,-8.3209,0;-.7634,.7487,0;-.5571,1.3845,0;5.8954,-7.0786,0;5.6904,-6.4424,0;1.7697,.7476,0;3.3622,-7.0743,0;6.4351,-5.4046,0;7.303,-4.9078,0;7.1174,-5.5901,0;7.4885,-4.2255,0;6.9916,-3.3576,0;7.674,-3.5431,0;1.56,6.6423,0;.6947,6.141,0;.8767,6.8243,0;7.4459,-2.4442,0;6.5817,-1.941,0;7.2654,-1.7605,0;-.618,3.3579,0;5.7528,-5.2191,0;6.1238,-3.8544,0;3.0647,2.249,0;2.0696,-6.4362,0;-.1206,5.0907,0;4.5075,-3.9155,0;
Duplicates	CHEMBL5189551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189551.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189551.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189551.sdf