CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110603_s0_p0 (11463)

Formula C₄₃H₅₉N₅O₇

MW 757.97

InChIKey NPNDZQKGYRYMJV-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.81

logP 6.4899

PSA 158.33

MR 216.564

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.63035

PM7_Total_Energy_ev -9077.88626

PM7_Electronic_Energy_ev -119638.07641

PM7_Dipole_Debye 3.92094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 700.94

PM7_COSMO_Volue_cubic_ang 983.96

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.319877959280303

OPENEYE_Name [(1~{R},2~{S})-1-methyl-2-piperidyl]methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCC3CCCCN3C)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@@H](NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OC[C@@H]1CCCCN1C

InChI 1/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/f/h44-47H

InChI_3D 1S/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t34-,35-,36-,37+,38-,39-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,25,26,33,34,35,36,39,40,16,17,18,27,41,42,37,38,43,19,20,21,22,45,46,47,48,44,53,49,50,51,52,54,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;;;;;;s16;s17;s18;s27;s19;s20;s28s29s37;s30s31s38;s33;s34;s41s42;s26s27s32;s19s41;s20s42;s21s37;s22s38;d19;d20;d21;d22;s43;s21s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s53;/rC:7.7223,3.6054,0;1.3113,11.3071,0;12.7411,8.2662,0;8.0707,4.5428,0;6.7373,3.4328,0;.9628,10.3697,0;2.2963,11.4797,0;12.1036,9.0367,0;12.3981,7.3269,0;7.4276,5.3154,0;6.0942,4.2054,0;1.6059,9.5972,0;2.9394,10.7072,0;11.1129,8.866,0;11.4075,7.1562,0;6.4361,5.1506,0;2.5975,9.762,0;10.7599,7.9249,0;5.7553,8.313,0;3.2782,6.5996,0;8.1492,8.3539,0;2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.6527,10.3611,0;8.061,10.2323,0;1.1013,6.0886,0;.9725,4.6803,0;0,3.0104,0;5.7963,5.9191,0;3.2372,8.9934,0;9.7744,7.7551,0;1.4725,3.1448,0;6.5239,8.9527,0;2.5096,5.9598,0;7.2925,9.5925,0;1.7411,5.32,0;5.1565,6.6877,0;3.877,8.2248,0;4.5168,7.4563,0;0,2.0104,0;5.9251,7.3275,0;3.1084,7.5851,0;7.1637,8.1842,0;3.1494,5.1912,0;4.817,8.6587,0;4.2165,6.2539,0;8.4949,9.2923,0;3.4435,3.4843,0;5.2853,8.096,0;8.7889,7.5854,0;1.8182,4.0831,0;8.0422,3.2212,0;.9914,11.6914,0;13.2338,8.3511,0;8.5636,4.627,0;6.5651,2.9634,0;.47,10.2856,0;2.4685,11.9492,0;12.2771,9.5056,0;12.7186,6.943,0;7.6019,5.784,0;5.6017,4.119,0;1.4317,9.1285,0;3.4319,10.7935,0;10.7942,9.2512,0;11.236,6.6865,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;7.037,10.6809,0;6.2684,10.0412,0;6.3328,10.7453,0;7.7412,10.6165,0;8.3809,9.848,0;8.4453,10.5521,0;1.4856,6.4085,0;.717,5.7687,0;.7814,6.4729,0;.6526,5.0646,0;1.2924,4.296,0;.5882,4.3604,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.1806,6.239,0;5.412,5.5993,0;2.853,8.6735,0;3.6215,9.3133,0;9.6895,8.2479,0;9.8593,7.2624,0;1.9417,2.9719,0;1.0033,3.3177,0;6.204,9.337,0;2.1898,6.3441,0;7.6124,9.2082,0;2.061,4.9358,0;4.7723,6.3678,0;4.2613,8.5447,0;4.1325,7.1364,0;6.3943,7.1546,0;2.6393,7.7579,0;6.9908,7.715,0;3.6422,5.2761,0;5.7545,7.9232,0;

Duplicates CHEMBL110603_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p0.sdf

Formula	C₄₃H₅₉N₅O₇
MW	757.97
InChIKey	NPNDZQKGYRYMJV-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.81
logP	6.4899
PSA	158.33
MR	216.564
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.63035
PM7_Total_Energy_ev	-9077.88626
PM7_Electronic_Energy_ev	-119638.07641
PM7_Dipole_Debye	3.92094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	700.94
PM7_COSMO_Volue_cubic_ang	983.96
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.319877959280303
OPENEYE_Name	[(1~{R},2~{S})-1-methyl-2-piperidyl]methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCC3CCCCN3C)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@@H](NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OC[C@@H]1CCCCN1C
InChI	1/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/f/h44-47H
InChI_3D	1S/C43H59N5O7/c1-29(2)37(46-42(52)54-27-33-21-13-8-14-22-33)40(50)44-35(25-31-17-9-6-10-18-31)39(49)36(26-32-19-11-7-12-20-32)45-41(51)38(30(3)4)47-43(53)55-28-34-23-15-16-24-48(34)5/h6-14,17-22,29-30,34-39,49H,15-16,23-28H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t34-,35-,36-,37+,38-,39-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,25,26,33,34,35,36,39,40,16,17,18,27,41,42,37,38,43,19,20,21,22,45,46,47,48,44,53,49,50,51,52,54,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;;;;;;s16;s17;s18;s27;s19;s20;s28s29s37;s30s31s38;s33;s34;s41s42;s26s27s32;s19s41;s20s42;s21s37;s22s38;d19;d20;d21;d22;s43;s21s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s53;/rC:7.7223,3.6054,0;1.3113,11.3071,0;12.7411,8.2662,0;8.0707,4.5428,0;6.7373,3.4328,0;.9628,10.3697,0;2.2963,11.4797,0;12.1036,9.0367,0;12.3981,7.3269,0;7.4276,5.3154,0;6.0942,4.2054,0;1.6059,9.5972,0;2.9394,10.7072,0;11.1129,8.866,0;11.4075,7.1562,0;6.4361,5.1506,0;2.5975,9.762,0;10.7599,7.9249,0;5.7553,8.313,0;3.2782,6.5996,0;8.1492,8.3539,0;2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.6527,10.3611,0;8.061,10.2323,0;1.1013,6.0886,0;.9725,4.6803,0;0,3.0104,0;5.7963,5.9191,0;3.2372,8.9934,0;9.7744,7.7551,0;1.4725,3.1448,0;6.5239,8.9527,0;2.5096,5.9598,0;7.2925,9.5925,0;1.7411,5.32,0;5.1565,6.6877,0;3.877,8.2248,0;4.5168,7.4563,0;0,2.0104,0;5.9251,7.3275,0;3.1084,7.5851,0;7.1637,8.1842,0;3.1494,5.1912,0;4.817,8.6587,0;4.2165,6.2539,0;8.4949,9.2923,0;3.4435,3.4843,0;5.2853,8.096,0;8.7889,7.5854,0;1.8182,4.0831,0;8.0422,3.2212,0;.9914,11.6914,0;13.2338,8.3511,0;8.5636,4.627,0;6.5651,2.9634,0;.47,10.2856,0;2.4685,11.9492,0;12.2771,9.5056,0;12.7186,6.943,0;7.6019,5.784,0;5.6017,4.119,0;1.4317,9.1285,0;3.4319,10.7935,0;10.7942,9.2512,0;11.236,6.6865,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;7.037,10.6809,0;6.2684,10.0412,0;6.3328,10.7453,0;7.7412,10.6165,0;8.3809,9.848,0;8.4453,10.5521,0;1.4856,6.4085,0;.717,5.7687,0;.7814,6.4729,0;.6526,5.0646,0;1.2924,4.296,0;.5882,4.3604,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.1806,6.239,0;5.412,5.5993,0;2.853,8.6735,0;3.6215,9.3133,0;9.6895,8.2479,0;9.8593,7.2624,0;1.9417,2.9719,0;1.0033,3.3177,0;6.204,9.337,0;2.1898,6.3441,0;7.6124,9.2082,0;2.061,4.9358,0;4.7723,6.3678,0;4.2613,8.5447,0;4.1325,7.1364,0;6.3943,7.1546,0;2.6393,7.7579,0;6.9908,7.715,0;3.6422,5.2761,0;5.7545,7.9232,0;
Duplicates	CHEMBL110603_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110603_s0_p0.sdf