CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107044 (7482)

Formula C₂₇H₄₀N₂O₆S

MW 520.68

InChIKey GFHSNNWSFXSCHT-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 4.668

PSA 147.1

MR 142.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.39718

PM7_Total_Energy_ev -6179.26848

PM7_Electronic_Energy_ev -67535.61259

PM7_Dipole_Debye 6.08548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 452.76

PM7_COSMO_Volue_cubic_ang 666.62

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 3.1113419484895894

OPENEYE_Name butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-propanoylsulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate

SMILES c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)CC)O

Canonical_SMILES CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CC)Cc1ccc(cc1)O

InChI 1/C27H40N2O6S/c1-5-7-16-35-25(33)21(17-19-10-12-20(30)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(18(3)4)36-22(31)6-2/h10-13,18,21,23,30H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H40N2O6S/c1-5-7-16-35-25(33)21(17-19-10-12-20(30)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(18(3)4)36-22(31)6-2/h10-13,18,21,23,30H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,32)/t21-,23+/m0/s1

AuxInfo 1/1/N:17,16,18,19,22,21,23,11,12,1,2,3,4,13,14,24,20,27,5,6,26,10,25,8,9,7,15,28,29,34,33,31,32,30,35,36/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;s5;s10s16;s17;s22;s23;s8;s9s20;s18s19s25;s7s26;s8s15;d7;d8;d9;d10;s6;s9s24;s10s25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;3.0109,-3.3992,0;-1,-2,0;3.304,-4.8764,0;-.535,-5.3085,0;.2082,-5.98,0;-.1283,-4.3935,0;1.078,-5.4775,0;.866,-4.5,0;3.5171,-6.865,0;-5.5,-2.866,0;5.1061,-4.1804,0;4.893,-2.1918,0;0,-1,0;3.4105,-5.8707,0;-4.5,-2.866,0;-3.5,-2.866,0;-2.5,-2.866,0;4.0053,-3.2926,0;0,-2,0;4.9996,-3.1861,0;0,-3,0;2.6061,-4.3135,0;1.7321,-3,0;2.4215,-2.5914,0;-1.5,-1.134,0;2.3896,-4.4715,0;0,3.0104,0;-1.5,-2.866,0;4.1118,-4.2869,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8293,-5.7128,0;-.968,-5.0585,0;.5019,-6.3846,0;-.1637,-6.3142,0;-.6038,-4.2388,0;-.0238,-3.9045,0;1.553,-5.3217,0;1.282,-5.934,0;3.0199,-6.9183,0;4.0142,-6.8117,0;3.5703,-7.3621,0;-5.5,-3.366,0;-5.5,-2.366,0;-6,-2.866,0;4.609,-4.2337,0;5.6033,-4.1271,0;5.1594,-4.6776,0;5.3902,-2.1385,0;4.3959,-2.2451,0;4.8397,-1.6946,0;.5,-1,0;-.5,-1,0;2.9134,-5.9239,0;3.9077,-5.8174,0;-4.5,-2.366,0;-4.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;3.952,-2.7955,0;.5,-2,0;5.4967,-3.1328,0;-.433,-3.25,0;2.9008,-4.7175,0;-.433,3.2604,0;

Duplicates CHEMBL107044

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107044.sdf

Formula	C₂₇H₄₀N₂O₆S
MW	520.68
InChIKey	GFHSNNWSFXSCHT-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	4.668
PSA	147.1
MR	142.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.39718
PM7_Total_Energy_ev	-6179.26848
PM7_Electronic_Energy_ev	-67535.61259
PM7_Dipole_Debye	6.08548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	452.76
PM7_COSMO_Volue_cubic_ang	666.62
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	3.1113419484895894
OPENEYE_Name	butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-propanoylsulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)CC)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CC)Cc1ccc(cc1)O
InChI	1/C27H40N2O6S/c1-5-7-16-35-25(33)21(17-19-10-12-20(30)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(18(3)4)36-22(31)6-2/h10-13,18,21,23,30H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H40N2O6S/c1-5-7-16-35-25(33)21(17-19-10-12-20(30)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(18(3)4)36-22(31)6-2/h10-13,18,21,23,30H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,32)/t21-,23+/m0/s1
AuxInfo	1/1/N:17,16,18,19,22,21,23,11,12,1,2,3,4,13,14,24,20,27,5,6,26,10,25,8,9,7,15,28,29,34,33,31,32,30,35,36/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;s5;s10s16;s17;s22;s23;s8;s9s20;s18s19s25;s7s26;s8s15;d7;d8;d9;d10;s6;s9s24;s10s25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;3.0109,-3.3992,0;-1,-2,0;3.304,-4.8764,0;-.535,-5.3085,0;.2082,-5.98,0;-.1283,-4.3935,0;1.078,-5.4775,0;.866,-4.5,0;3.5171,-6.865,0;-5.5,-2.866,0;5.1061,-4.1804,0;4.893,-2.1918,0;0,-1,0;3.4105,-5.8707,0;-4.5,-2.866,0;-3.5,-2.866,0;-2.5,-2.866,0;4.0053,-3.2926,0;0,-2,0;4.9996,-3.1861,0;0,-3,0;2.6061,-4.3135,0;1.7321,-3,0;2.4215,-2.5914,0;-1.5,-1.134,0;2.3896,-4.4715,0;0,3.0104,0;-1.5,-2.866,0;4.1118,-4.2869,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8293,-5.7128,0;-.968,-5.0585,0;.5019,-6.3846,0;-.1637,-6.3142,0;-.6038,-4.2388,0;-.0238,-3.9045,0;1.553,-5.3217,0;1.282,-5.934,0;3.0199,-6.9183,0;4.0142,-6.8117,0;3.5703,-7.3621,0;-5.5,-3.366,0;-5.5,-2.366,0;-6,-2.866,0;4.609,-4.2337,0;5.6033,-4.1271,0;5.1594,-4.6776,0;5.3902,-2.1385,0;4.3959,-2.2451,0;4.8397,-1.6946,0;.5,-1,0;-.5,-1,0;2.9134,-5.9239,0;3.9077,-5.8174,0;-4.5,-2.366,0;-4.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;3.952,-2.7955,0;.5,-2,0;5.4967,-3.1328,0;-.433,-3.25,0;2.9008,-4.7175,0;-.433,3.2604,0;
Duplicates	CHEMBL107044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107044.sdf