CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106184_p0 (6492)

Formula C₄₂H₆₅N₁₁O₇S

MW 868.11

InChIKey QVIGVXISBGCZTI-WHQSBDGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 61

Number_Rings 2

Number_Bonds 127

Rotat_Bonds 34

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 18

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.15

logP 4.1869

PSA 324.62

MR 235.708

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.28852

PM7_Total_Energy_ev -10331.51295

PM7_Electronic_Energy_ev -153265.56897

PM7_Dipole_Debye 11.08335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 681.38

PM7_COSMO_Volue_cubic_ang 1096.19

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.0707922681602957

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-(3-aminopropyl)amino]acetyl]amino]-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)CCCN)Cc2ccccc2)NC(=O)C(CCCN=C(N)N)NC(=O)C

Canonical_SMILES NCCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C

InChI 1/C42H65N11O7S/c1-27(2)23-33(39(58)50-31(37(44)56)18-22-61-4)49-36(55)26-53(21-12-19-43)41(60)35(25-30-15-9-6-10-16-30)52-40(59)34(24-29-13-7-5-8-14-29)51-38(57)32(48-28(3)54)17-11-20-47-42(45)46/h5-10,13-16,27,31-35H,11-12,17-26,43H2,1-4H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,47)/f/h48-52H,44-46H2

InChI_3D 1S/C42H65N11O7S/c1-27(2)23-33(39(58)50-31(37(44)56)18-22-61-4)49-36(55)26-53(21-12-19-43)41(60)35(25-30-15-9-6-10-16-30)52-40(59)34(24-29-13-7-5-8-14-29)51-38(57)32(48-28(3)54)17-11-20-47-42(45)46/h5-10,13-16,27,31-35H,11-12,17-26,43H2,1-4H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,47)/t31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:22,23,21,24,1,2,3,4,5,6,28,30,7,8,9,10,29,31,34,33,35,36,32,25,26,27,42,13,11,12,37,39,40,38,41,14,15,17,18,16,19,20,47,44,45,46,43,48,49,50,51,52,53,54,55,56,58,59,57,60,61/E:(1,2)(7,8)(9,10)(13,14)(15,16)(45,46)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;;;;s11;s12;s14;;s28;;;;s28;s30;s30;s31;s15s31;s16s25;s17s29;s18s32;s19s26;s22s23s32;d20s33;s15;s20;s20;s34;s13s39;s14s40;s18s37;s17s38;s16s41;s19s27s35;d13;d14;d15;d16;d17;d18;d19;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;/rC:;-4.8764,7.2604,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,8.1279,0;-4.3789,6.3929,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,8.1279,0;-3.3737,6.3929,0;0,2.0104,0;-2.866,7.2604,0;3.366,5.3944,0;-.366,9.8585,0;.634,14.3226,0;0,5.7604,0;1.5,3.8944,0;-.866,12.4566,0;.134,7.2604,0;7,3.0283,0;3.366,6.3944,0;-2.5981,11.4566,0;-2.9641,10.0905,0;4.634,13.3226,0;0,3.7604,0;-1.866,7.2604,0;.134,8.9925,0;4.5,3.8944,0;3.5,3.8944,0;2.634,8.1264,0;1.634,13.3226,0;-1.2321,11.0905,0;5.5,3.8944,0;3.634,8.1264,0;1.634,8.1264,0;2.634,13.3226,0;.634,13.3226,0;0,4.7604,0;2.5,3.8944,0;-.366,11.5905,0;-.866,7.2604,0;-2.0981,10.5905,0;6.5,3.8944,0;1.5,14.8226,0;8,3.0283,0;6.5,2.1623,0;4.634,8.1264,0;2.5,4.8944,0;.134,10.7245,0;-.366,13.3226,0;1,4.7604,0;-.866,6.2604,0;.634,8.1264,0;4.2321,4.8944,0;-1.366,9.8585,0;-.2321,14.8226,0;.866,6.2604,0;1,3.0283,0;-1.866,12.4566,0;.634,6.3944,0;3.634,13.3226,0;0,-.5,0;-5.3764,7.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,8.5605,0;-4.6296,5.9603,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,8.5616,0;-3.125,5.9592,0;3.866,6.3944,0;2.866,6.3944,0;3.366,6.8944,0;-2.1651,11.7066,0;-3.0311,11.2066,0;-2.8481,11.8896,0;-3.2141,10.5235,0;-2.7141,9.6575,0;-3.3971,9.8405,0;4.634,13.8226,0;4.634,12.8226,0;5.134,13.3226,0;.5,3.7604,0;-.5,3.7604,0;-1.866,7.7604,0;-1.866,6.7604,0;.567,9.2425,0;-.299,8.7425,0;4.5,4.3944,0;4.5,3.3944,0;3.5,3.3944,0;3.5,4.3944,0;2.634,7.6264,0;2.634,8.6264,0;1.634,12.8226,0;1.634,13.8226,0;-1.4821,11.5235,0;-.9821,10.6575,0;5.5,4.3944,0;5.5,3.3944,0;3.634,8.6264,0;3.634,7.6264,0;1.634,7.6264,0;1.634,8.6264,0;2.634,13.8226,0;2.634,12.8226,0;.634,12.8226,0;-.5,4.7604,0;2.5,3.3944,0;.067,11.8405,0;-.866,7.7604,0;-1.8481,10.1575,0;1.933,14.5726,0;1.5,15.3226,0;8.25,3.4614,0;8.25,2.5953,0;6.75,1.7293,0;6,2.1623,0;4.884,8.5594,0;4.884,7.6934,0;2.067,5.1444,0;.634,10.7245,0;-.616,13.7556,0;1.25,5.1934,0;-1.299,6.0104,0;

Duplicates CHEMBL106184_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106184_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106184_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106184_p0.sdf

Formula	C₄₂H₆₅N₁₁O₇S
MW	868.11
InChIKey	QVIGVXISBGCZTI-WHQSBDGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	61
Number_Rings	2
Number_Bonds	127
Rotat_Bonds	34
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	18
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.15
logP	4.1869
PSA	324.62
MR	235.708
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.28852
PM7_Total_Energy_ev	-10331.51295
PM7_Electronic_Energy_ev	-153265.56897
PM7_Dipole_Debye	11.08335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	681.38
PM7_COSMO_Volue_cubic_ang	1096.19
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.0707922681602957
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-(3-aminopropyl)amino]acetyl]amino]-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)CCCN)Cc2ccccc2)NC(=O)C(CCCN=C(N)N)NC(=O)C
Canonical_SMILES	NCCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C
InChI	1/C42H65N11O7S/c1-27(2)23-33(39(58)50-31(37(44)56)18-22-61-4)49-36(55)26-53(21-12-19-43)41(60)35(25-30-15-9-6-10-16-30)52-40(59)34(24-29-13-7-5-8-14-29)51-38(57)32(48-28(3)54)17-11-20-47-42(45)46/h5-10,13-16,27,31-35H,11-12,17-26,43H2,1-4H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,47)/f/h48-52H,44-46H2
InChI_3D	1S/C42H65N11O7S/c1-27(2)23-33(39(58)50-31(37(44)56)18-22-61-4)49-36(55)26-53(21-12-19-43)41(60)35(25-30-15-9-6-10-16-30)52-40(59)34(24-29-13-7-5-8-14-29)51-38(57)32(48-28(3)54)17-11-20-47-42(45)46/h5-10,13-16,27,31-35H,11-12,17-26,43H2,1-4H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,47)/t31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:22,23,21,24,1,2,3,4,5,6,28,30,7,8,9,10,29,31,34,33,35,36,32,25,26,27,42,13,11,12,37,39,40,38,41,14,15,17,18,16,19,20,47,44,45,46,43,48,49,50,51,52,53,54,55,56,58,59,57,60,61/E:(1,2)(7,8)(9,10)(13,14)(15,16)(45,46)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;;;;s11;s12;s14;;s28;;;;s28;s30;s30;s31;s15s31;s16s25;s17s29;s18s32;s19s26;s22s23s32;d20s33;s15;s20;s20;s34;s13s39;s14s40;s18s37;s17s38;s16s41;s19s27s35;d13;d14;d15;d16;d17;d18;d19;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;/rC:;-4.8764,7.2604,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,8.1279,0;-4.3789,6.3929,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,8.1279,0;-3.3737,6.3929,0;0,2.0104,0;-2.866,7.2604,0;3.366,5.3944,0;-.366,9.8585,0;.634,14.3226,0;0,5.7604,0;1.5,3.8944,0;-.866,12.4566,0;.134,7.2604,0;7,3.0283,0;3.366,6.3944,0;-2.5981,11.4566,0;-2.9641,10.0905,0;4.634,13.3226,0;0,3.7604,0;-1.866,7.2604,0;.134,8.9925,0;4.5,3.8944,0;3.5,3.8944,0;2.634,8.1264,0;1.634,13.3226,0;-1.2321,11.0905,0;5.5,3.8944,0;3.634,8.1264,0;1.634,8.1264,0;2.634,13.3226,0;.634,13.3226,0;0,4.7604,0;2.5,3.8944,0;-.366,11.5905,0;-.866,7.2604,0;-2.0981,10.5905,0;6.5,3.8944,0;1.5,14.8226,0;8,3.0283,0;6.5,2.1623,0;4.634,8.1264,0;2.5,4.8944,0;.134,10.7245,0;-.366,13.3226,0;1,4.7604,0;-.866,6.2604,0;.634,8.1264,0;4.2321,4.8944,0;-1.366,9.8585,0;-.2321,14.8226,0;.866,6.2604,0;1,3.0283,0;-1.866,12.4566,0;.634,6.3944,0;3.634,13.3226,0;0,-.5,0;-5.3764,7.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,8.5605,0;-4.6296,5.9603,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,8.5616,0;-3.125,5.9592,0;3.866,6.3944,0;2.866,6.3944,0;3.366,6.8944,0;-2.1651,11.7066,0;-3.0311,11.2066,0;-2.8481,11.8896,0;-3.2141,10.5235,0;-2.7141,9.6575,0;-3.3971,9.8405,0;4.634,13.8226,0;4.634,12.8226,0;5.134,13.3226,0;.5,3.7604,0;-.5,3.7604,0;-1.866,7.7604,0;-1.866,6.7604,0;.567,9.2425,0;-.299,8.7425,0;4.5,4.3944,0;4.5,3.3944,0;3.5,3.3944,0;3.5,4.3944,0;2.634,7.6264,0;2.634,8.6264,0;1.634,12.8226,0;1.634,13.8226,0;-1.4821,11.5235,0;-.9821,10.6575,0;5.5,4.3944,0;5.5,3.3944,0;3.634,8.6264,0;3.634,7.6264,0;1.634,7.6264,0;1.634,8.6264,0;2.634,13.8226,0;2.634,12.8226,0;.634,12.8226,0;-.5,4.7604,0;2.5,3.3944,0;.067,11.8405,0;-.866,7.7604,0;-1.8481,10.1575,0;1.933,14.5726,0;1.5,15.3226,0;8.25,3.4614,0;8.25,2.5953,0;6.75,1.7293,0;6,2.1623,0;4.884,8.5594,0;4.884,7.6934,0;2.067,5.1444,0;.634,10.7245,0;-.616,13.7556,0;1.25,5.1934,0;-1.299,6.0104,0;
Duplicates	CHEMBL106184_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106184_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106184_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106184_p0.sdf