CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106124 (6429)

Formula C₄₀H₅₅N₇O₁₁S

MW 841.98

InChIKey HMHYXLVEFVGOPM-YLARUSMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 2

Number_Bonds 115

Rotat_Bonds 34

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 18

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.94

logP 2.633

PSA 308.8

MR 217.831

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.3979

PM7_Total_Energy_ev -10388.1221

PM7_Electronic_Energy_ev -135341.93626

PM7_Dipole_Debye 7.94756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 710.99

PM7_COSMO_Volue_cubic_ang 1041.1

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.223666040679533

OPENEYE_Name (3~{S})-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-3-(3-carboxypropanoylamino)-4-oxo-butanoic acid

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

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)CC(=O)O)Cc1ccccc1)C)Cc1ccccc1)CC(C)C

InChI 1/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/f/h42-46,50,52H,41H2

InChI_3D 1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1

AuxInfo 1/1/N:22,23,24,25,2,1,5,6,3,4,9,10,7,8,28,30,32,34,33,27,26,31,29,40,12,11,35,38,37,39,36,13,14,20,21,15,18,17,16,19,41,42,43,44,45,46,47,48,49,55,57,56,58,50,53,52,51,54,59/E:(1,2)(7,8)(9,10)(11,12)(13,14)(50,51)(52,53)/F:22,23,24,25,2,1,5,6,3,4,9,10,7,8,28,30,32,34,33,27,26,31,29,40,12,11,35,38,37,39,36,13,14,20,21,15,18,17,16,19,41,42,43,44,45,46,47,48,49,57,55,58,56,50,53,52,51,54,59/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s11;s12;s13;s14;s20s28;s21;;;s32;s15s32;s16s26;s17s31;s18s33;s19s27;s22s23s33;s15;s16s29;s13s37;s14s38;s18s35;s17s39;s19s24s36;d13;d14;d15;d16;d17;d18;d19;d20;d21;s20;s21;s25s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s41;s42;s43;s44;s45;s46;s57;s58;/rC:;-6.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;-6.0129,5.7439,0;-6.0129,4.0089,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0077,5.7439,0;-5.0077,4.0089,0;0,2.0104,0;-4.5,4.8764,0;-2.5,8.8764,0;3.5,4.8764,0;5.5,8.3405,0;1,4.0104,0;-1.634,6.3764,0;6,5.7425,0;-1.5,4.8764,0;-2.5,11.8764,0;.366,7.3764,0;6,3.7425,0;5,2.7425,0;-1.5,3.1444,0;9.4641,9.4745,0;0,3.0104,0;-3.5,4.8764,0;-2.5,9.8764,0;2.5,4.8764,0;-2.5,10.8764,0;-.634,7.3764,0;6.866,7.9745,0;5,4.7425,0;7.732,8.4745,0;6,7.4745,0;0,4.0104,0;-1.634,7.3764,0;5,5.7425,0;-2.5,4.8764,0;5,3.7425,0;4.5,8.3405,0;1.5,4.8764,0;-1.634,8.3764,0;4,5.7425,0;6.5,6.6085,0;-2.5,5.8764,0;-1,4.0104,0;-3.366,8.3764,0;4,4.0104,0;6,9.2066,0;1.5,3.1444,0;-.7679,5.8764,0;6.5,4.8764,0;-1,5.7425,0;-1.634,12.3764,0;.866,6.5104,0;-3.366,12.3764,0;.866,8.2425,0;8.5981,8.9745,0;0,-.5,0;-7.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2635,6.1766,0;-6.2635,3.5763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.759,6.1777,0;-4.759,3.5752,0;6,3.2425,0;6,4.2425,0;6.5,3.7425,0;5.5,2.7425,0;4.5,2.7425,0;5,2.2425,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;9.7141,9.0415,0;9.2141,9.9075,0;9.8971,9.7245,0;.5,3.0104,0;-.5,3.0104,0;-3.5,5.3764,0;-3.5,4.3764,0;-3,9.8764,0;-2,9.8764,0;2.5,4.3764,0;2.5,5.3764,0;-2,10.8764,0;-3,10.8764,0;-.634,7.8764,0;-.634,6.8764,0;6.616,8.4075,0;7.116,7.5415,0;5.5,4.7425,0;4.5,4.7425,0;7.982,8.0415,0;7.482,8.9075,0;5.567,7.2245,0;0,4.5104,0;-2.134,7.3764,0;5,6.2425,0;-2.5,4.3764,0;4.5,3.7425,0;4.25,7.9075,0;4.25,8.7735,0;1.25,5.3094,0;-1.201,8.6264,0;3.75,6.1755,0;7,6.6085,0;-2.933,6.1264,0;-3.366,12.8764,0;1.366,8.2425,0;

Duplicates CHEMBL106124;CHEMBL3735605;CHEMBL3736185

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106124.sdf

Formula	C₄₀H₅₅N₇O₁₁S
MW	841.98
InChIKey	HMHYXLVEFVGOPM-YLARUSMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	2
Number_Bonds	115
Rotat_Bonds	34
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	18
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.94
logP	2.633
PSA	308.8
MR	217.831
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.3979
PM7_Total_Energy_ev	-10388.1221
PM7_Electronic_Energy_ev	-135341.93626
PM7_Dipole_Debye	7.94756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	710.99
PM7_COSMO_Volue_cubic_ang	1041.1
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.223666040679533
OPENEYE_Name	(3~{S})-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-3-(3-carboxypropanoylamino)-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O)C
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)CC(=O)O)Cc1ccccc1)C)Cc1ccccc1)CC(C)C
InChI	1/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/f/h42-46,50,52H,41H2
InChI_3D	1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
AuxInfo	1/1/N:22,23,24,25,2,1,5,6,3,4,9,10,7,8,28,30,32,34,33,27,26,31,29,40,12,11,35,38,37,39,36,13,14,20,21,15,18,17,16,19,41,42,43,44,45,46,47,48,49,55,57,56,58,50,53,52,51,54,59/E:(1,2)(7,8)(9,10)(11,12)(13,14)(50,51)(52,53)/F:22,23,24,25,2,1,5,6,3,4,9,10,7,8,28,30,32,34,33,27,26,31,29,40,12,11,35,38,37,39,36,13,14,20,21,15,18,17,16,19,41,42,43,44,45,46,47,48,49,57,55,58,56,50,53,52,51,54,59/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s11;s12;s13;s14;s20s28;s21;;;s32;s15s32;s16s26;s17s31;s18s33;s19s27;s22s23s33;s15;s16s29;s13s37;s14s38;s18s35;s17s39;s19s24s36;d13;d14;d15;d16;d17;d18;d19;d20;d21;s20;s21;s25s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s41;s42;s43;s44;s45;s46;s57;s58;/rC:;-6.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;-6.0129,5.7439,0;-6.0129,4.0089,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0077,5.7439,0;-5.0077,4.0089,0;0,2.0104,0;-4.5,4.8764,0;-2.5,8.8764,0;3.5,4.8764,0;5.5,8.3405,0;1,4.0104,0;-1.634,6.3764,0;6,5.7425,0;-1.5,4.8764,0;-2.5,11.8764,0;.366,7.3764,0;6,3.7425,0;5,2.7425,0;-1.5,3.1444,0;9.4641,9.4745,0;0,3.0104,0;-3.5,4.8764,0;-2.5,9.8764,0;2.5,4.8764,0;-2.5,10.8764,0;-.634,7.3764,0;6.866,7.9745,0;5,4.7425,0;7.732,8.4745,0;6,7.4745,0;0,4.0104,0;-1.634,7.3764,0;5,5.7425,0;-2.5,4.8764,0;5,3.7425,0;4.5,8.3405,0;1.5,4.8764,0;-1.634,8.3764,0;4,5.7425,0;6.5,6.6085,0;-2.5,5.8764,0;-1,4.0104,0;-3.366,8.3764,0;4,4.0104,0;6,9.2066,0;1.5,3.1444,0;-.7679,5.8764,0;6.5,4.8764,0;-1,5.7425,0;-1.634,12.3764,0;.866,6.5104,0;-3.366,12.3764,0;.866,8.2425,0;8.5981,8.9745,0;0,-.5,0;-7.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2635,6.1766,0;-6.2635,3.5763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.759,6.1777,0;-4.759,3.5752,0;6,3.2425,0;6,4.2425,0;6.5,3.7425,0;5.5,2.7425,0;4.5,2.7425,0;5,2.2425,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;9.7141,9.0415,0;9.2141,9.9075,0;9.8971,9.7245,0;.5,3.0104,0;-.5,3.0104,0;-3.5,5.3764,0;-3.5,4.3764,0;-3,9.8764,0;-2,9.8764,0;2.5,4.3764,0;2.5,5.3764,0;-2,10.8764,0;-3,10.8764,0;-.634,7.8764,0;-.634,6.8764,0;6.616,8.4075,0;7.116,7.5415,0;5.5,4.7425,0;4.5,4.7425,0;7.982,8.0415,0;7.482,8.9075,0;5.567,7.2245,0;0,4.5104,0;-2.134,7.3764,0;5,6.2425,0;-2.5,4.3764,0;4.5,3.7425,0;4.25,7.9075,0;4.25,8.7735,0;1.25,5.3094,0;-1.201,8.6264,0;3.75,6.1755,0;7,6.6085,0;-2.933,6.1264,0;-3.366,12.8764,0;1.366,8.2425,0;
Duplicates	CHEMBL106124;CHEMBL3735605;CHEMBL3736185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106124.sdf