CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106556 (6928)

Formula C₂₉H₄₃N₃O₇S

MW 577.73

InChIKey HCQWJUBBOJBFMD-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.6492

PSA 156.41

MR 154.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.73099

PM7_Total_Energy_ev -6946.47196

PM7_Electronic_Energy_ev -78661.09836

PM7_Dipole_Debye 7.3723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 503.23

PM7_COSMO_Volue_cubic_ang 728.32

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.70237054976992

OPENEYE_Name [2-(diethylamino)-2-oxo-ethyl] (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)OCC(=O)N(CC)CC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC

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

InChI 1/C29H43N3O7S/c1-7-32(8-2)24(34)18-39-27(36)23(17-21-11-13-22(38-6)14-12-21)30-28(37)29(15-9-10-16-29)31-26(35)25(19(3)4)40-20(5)33/h11-14,19,23,25H,7-10,15-18H2,1-6H3,(H,30,37)(H,31,35)/f/h30-31H

InChI_3D 1S/C29H43N3O7S/c1-7-32(8-2)24(34)18-39-27(36)23(17-21-11-13-22(38-6)14-12-21)30-28(37)29(15-9-10-16-29)31-26(35)25(19(3)4)40-20(5)33/h11-14,19,23,25H,7-10,15-18H2,1-6H3,(H,30,37)(H,31,35)/t23-,25+/m0/s1

AuxInfo 1/1/N:18,19,20,21,17,22,25,26,12,13,1,2,3,4,14,15,23,24,29,11,5,6,28,8,27,9,10,7,16,30,31,32,37,34,35,36,33,38,39,40/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s7s14s15;s11;;;;;;s5;s8;s18;s19;s9;s10s23;s20s21s27;s7s28;s9s16;s8s25s26;d7;d8;d9;d10;d11;s6s22;s10s24;s11s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-.866,-5.5,0;2.1492,-5.0109,0;0,-3,0;3.6264,-5.304,0;4.0585,-1.465,0;4.73,-2.2082,0;3.1435,-1.8717,0;4.2275,-3.078,0;3.25,-2.866,0;4.6207,-5.4105,0;-3.4641,-5,0;-1.732,-8,0;2.9304,-7.1061,0;1.8295,-7.9939,0;-.866,3.5104,0;0,-1,0;-.866,-4.5,0;-2.5981,-5.5,0;-1.732,-7,0;2.0426,-6.0053,0;0,-2,0;1.9361,-6.9996,0;1,-2,0;3.0635,-4.6061,0;-1.732,-6,0;1,-3.7321,0;0,-6,0;1.3414,-4.4215,0;.866,-3.5,0;3.2215,-4.3896,0;0,3.0104,0;-.866,-3.5,0;3.0369,-6.1118,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-1.1707,0;3.8085,-1.032,0;5.1346,-2.5019,0;5.0642,-1.8363,0;2.9888,-1.3962,0;2.6545,-1.9762,0;4.0717,-3.553,0;4.684,-3.282,0;4.6739,-4.9134,0;4.5674,-5.9077,0;5.1178,-5.4638,0;-3.2141,-4.567,0;-3.7141,-5.433,0;-3.8971,-4.75,0;-2.232,-8,0;-1.232,-8,0;-1.732,-8.5,0;2.9837,-6.609,0;2.8771,-7.6033,0;3.4276,-7.1594,0;1.3324,-7.9406,0;1.7763,-8.491,0;2.3267,-8.0471,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;-.366,-4.5,0;-1.366,-4.5,0;-2.8481,-5.933,0;-2.3481,-5.067,0;-2.232,-7,0;-1.232,-7,0;1.5455,-5.952,0;-.5,-2,0;1.4389,-6.9463,0;1.25,-1.567,0;3.4675,-4.9008,0;

Duplicates CHEMBL106556

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106556.sdf

Formula	C₂₉H₄₃N₃O₇S
MW	577.73
InChIKey	HCQWJUBBOJBFMD-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.6492
PSA	156.41
MR	154.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.73099
PM7_Total_Energy_ev	-6946.47196
PM7_Electronic_Energy_ev	-78661.09836
PM7_Dipole_Debye	7.3723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	503.23
PM7_COSMO_Volue_cubic_ang	728.32
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.70237054976992
OPENEYE_Name	[2-(diethylamino)-2-oxo-ethyl] (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC(=O)N(CC)CC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC
Canonical_SMILES	CCN(C(=O)COC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC)CC
InChI	1/C29H43N3O7S/c1-7-32(8-2)24(34)18-39-27(36)23(17-21-11-13-22(38-6)14-12-21)30-28(37)29(15-9-10-16-29)31-26(35)25(19(3)4)40-20(5)33/h11-14,19,23,25H,7-10,15-18H2,1-6H3,(H,30,37)(H,31,35)/f/h30-31H
InChI_3D	1S/C29H43N3O7S/c1-7-32(8-2)24(34)18-39-27(36)23(17-21-11-13-22(38-6)14-12-21)30-28(37)29(15-9-10-16-29)31-26(35)25(19(3)4)40-20(5)33/h11-14,19,23,25H,7-10,15-18H2,1-6H3,(H,30,37)(H,31,35)/t23-,25+/m0/s1
AuxInfo	1/1/N:18,19,20,21,17,22,25,26,12,13,1,2,3,4,14,15,23,24,29,11,5,6,28,8,27,9,10,7,16,30,31,32,37,34,35,36,33,38,39,40/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s7s14s15;s11;;;;;;s5;s8;s18;s19;s9;s10s23;s20s21s27;s7s28;s9s16;s8s25s26;d7;d8;d9;d10;d11;s6s22;s10s24;s11s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-.866,-5.5,0;2.1492,-5.0109,0;0,-3,0;3.6264,-5.304,0;4.0585,-1.465,0;4.73,-2.2082,0;3.1435,-1.8717,0;4.2275,-3.078,0;3.25,-2.866,0;4.6207,-5.4105,0;-3.4641,-5,0;-1.732,-8,0;2.9304,-7.1061,0;1.8295,-7.9939,0;-.866,3.5104,0;0,-1,0;-.866,-4.5,0;-2.5981,-5.5,0;-1.732,-7,0;2.0426,-6.0053,0;0,-2,0;1.9361,-6.9996,0;1,-2,0;3.0635,-4.6061,0;-1.732,-6,0;1,-3.7321,0;0,-6,0;1.3414,-4.4215,0;.866,-3.5,0;3.2215,-4.3896,0;0,3.0104,0;-.866,-3.5,0;3.0369,-6.1118,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-1.1707,0;3.8085,-1.032,0;5.1346,-2.5019,0;5.0642,-1.8363,0;2.9888,-1.3962,0;2.6545,-1.9762,0;4.0717,-3.553,0;4.684,-3.282,0;4.6739,-4.9134,0;4.5674,-5.9077,0;5.1178,-5.4638,0;-3.2141,-4.567,0;-3.7141,-5.433,0;-3.8971,-4.75,0;-2.232,-8,0;-1.232,-8,0;-1.732,-8.5,0;2.9837,-6.609,0;2.8771,-7.6033,0;3.4276,-7.1594,0;1.3324,-7.9406,0;1.7763,-8.491,0;2.3267,-8.0471,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;-.366,-4.5,0;-1.366,-4.5,0;-2.8481,-5.933,0;-2.3481,-5.067,0;-2.232,-7,0;-1.232,-7,0;1.5455,-5.952,0;-.5,-2,0;1.4389,-6.9463,0;1.25,-1.567,0;3.4675,-4.9008,0;
Duplicates	CHEMBL106556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106556.sdf