CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105054_s0 (5256)

Formula C₂₃H₂₉N₃O₅S

MW 459.56

InChIKey KWXAIWHFBXJUMG-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.6187

PSA 160.33

MR 123.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.66819

PM7_Total_Energy_ev -5428.77918

PM7_Electronic_Energy_ev -48363.97616

PM7_Dipole_Debye 7.15843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 456.11

PM7_COSMO_Volue_cubic_ang 553.42

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.929698096669171

OPENEYE_Name (2~{R})-3-[6-(2-furyl)-3-pyridyl]-2-[[1-[[(2~{S})-3-methyl-2-sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

SMILES c1cc(oc1)c2ccc(cn2)CC(C(=O)O)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)S

Canonical_SMILES OC(=O)[C@H](NC(=O)C1(CCCC1)NC(=O)[C@H](C(C)C)S)Cc1ccc(nc1)c1ccco1

InChI 1/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-31-18/h5-8,11,13-14,17,19,32H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/f/h25-26,28H

InChI_3D 1S/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-31-18/h5-8,11,13-14,17,19,32H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17-,19+/m1/s1

AuxInfo 1/1/N:18,19,13,14,1,4,2,3,15,16,6,20,5,23,7,8,22,9,21,11,12,10,17,24,25,26,28,29,31,27,30,32/E:(1,2)(3,4)(9,10)(28,29)/F:18,19,13,14,1,4,2,3,15,16,6,20,5,23,7,8,22,9,21,11,12,10,17,24,25,26,28,31,29,27,30,32/E:(1,2)(3,4)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;;;;s13;s13;s14;s10s15s16;;;s7;s11;s12s20;s18s19s21;s5d8;s10s22;s11s17;d10;d11;d12;s6s9;s12;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s31;s32;/rC:-3.3226,2.3323,0;;-.8675,.4975,0;-2.6492,1.591,0;.8675,1.5027,0;-2.8241,3.1992,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.3301,-.5075,0;6.5961,.0101,0;2.0968,-1.3703,0;5.1928,-2.6264,0;6.1463,-2.3198,0;4.6048,-1.8158,0;6.1475,-1.3154,0;5.1954,-1.0088,0;6.4948,2.2439,0;7.8147,2.7514,0;1.7328,-.0038,0;7.0023,.9239,0;2.5981,-.505,0;7.4085,1.8377,0;0,2.0104,0;3.4634,-1.0063,0;5.6017,-.095,0;4.3316,.4925,0;7.1844,-.7986,0;1.0968,-1.3689,0;-1.844,2.9988,0;2.5956,-2.2371,0;7.9161,.5177,0;-3.8197,2.2786,0;0,-.5,0;-1.3001,.2469,0;-2.7516,1.1016,0;1.3012,1.7514,0;-3.0296,3.655,0;5.3951,-3.0837,0;4.7594,-2.8757,0;6.6437,-2.2685,0;6.2491,-2.8092,0;4.2327,-2.1497,0;4.2341,-1.4802,0;6.2508,-.8262,0;6.6448,-1.3676,0;6.6979,2.7008,0;6.2917,1.787,0;6.0379,2.447,0;8.2716,2.5483,0;8.0179,3.2083,0;7.3579,2.9545,0;1.9834,.4289,0;1.4822,-.4364,0;6.5454,1.127,0;2.8487,-.0724,0;7.8654,1.6346,0;3.4627,-1.5063,0;5.3075,.3093,0;2.345,-2.6697,0;7.9687,.0204,0;

Duplicates CHEMBL105054_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105054_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105054_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105054_s0.sdf

Formula	C₂₃H₂₉N₃O₅S
MW	459.56
InChIKey	KWXAIWHFBXJUMG-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.6187
PSA	160.33
MR	123.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.66819
PM7_Total_Energy_ev	-5428.77918
PM7_Electronic_Energy_ev	-48363.97616
PM7_Dipole_Debye	7.15843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	456.11
PM7_COSMO_Volue_cubic_ang	553.42
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.929698096669171
OPENEYE_Name	(2~{R})-3-[6-(2-furyl)-3-pyridyl]-2-[[1-[[(2~{S})-3-methyl-2-sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILES	c1cc(oc1)c2ccc(cn2)CC(C(=O)O)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)S
Canonical_SMILES	OC(=O)[C@H](NC(=O)C1(CCCC1)NC(=O)[C@H](C(C)C)S)Cc1ccc(nc1)c1ccco1
InChI	1/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-31-18/h5-8,11,13-14,17,19,32H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/f/h25-26,28H
InChI_3D	1S/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-31-18/h5-8,11,13-14,17,19,32H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17-,19+/m1/s1
AuxInfo	1/1/N:18,19,13,14,1,4,2,3,15,16,6,20,5,23,7,8,22,9,21,11,12,10,17,24,25,26,28,29,31,27,30,32/E:(1,2)(3,4)(9,10)(28,29)/F:18,19,13,14,1,4,2,3,15,16,6,20,5,23,7,8,22,9,21,11,12,10,17,24,25,26,28,31,29,27,30,32/E:(1,2)(3,4)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;;;;s13;s13;s14;s10s15s16;;;s7;s11;s12s20;s18s19s21;s5d8;s10s22;s11s17;d10;d11;d12;s6s9;s12;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s31;s32;/rC:-3.3226,2.3323,0;;-.8675,.4975,0;-2.6492,1.591,0;.8675,1.5027,0;-2.8241,3.1992,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.3301,-.5075,0;6.5961,.0101,0;2.0968,-1.3703,0;5.1928,-2.6264,0;6.1463,-2.3198,0;4.6048,-1.8158,0;6.1475,-1.3154,0;5.1954,-1.0088,0;6.4948,2.2439,0;7.8147,2.7514,0;1.7328,-.0038,0;7.0023,.9239,0;2.5981,-.505,0;7.4085,1.8377,0;0,2.0104,0;3.4634,-1.0063,0;5.6017,-.095,0;4.3316,.4925,0;7.1844,-.7986,0;1.0968,-1.3689,0;-1.844,2.9988,0;2.5956,-2.2371,0;7.9161,.5177,0;-3.8197,2.2786,0;0,-.5,0;-1.3001,.2469,0;-2.7516,1.1016,0;1.3012,1.7514,0;-3.0296,3.655,0;5.3951,-3.0837,0;4.7594,-2.8757,0;6.6437,-2.2685,0;6.2491,-2.8092,0;4.2327,-2.1497,0;4.2341,-1.4802,0;6.2508,-.8262,0;6.6448,-1.3676,0;6.6979,2.7008,0;6.2917,1.787,0;6.0379,2.447,0;8.2716,2.5483,0;8.0179,3.2083,0;7.3579,2.9545,0;1.9834,.4289,0;1.4822,-.4364,0;6.5454,1.127,0;2.8487,-.0724,0;7.8654,1.6346,0;3.4627,-1.5063,0;5.3075,.3093,0;2.345,-2.6697,0;7.9687,.0204,0;
Duplicates	CHEMBL105054_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105054_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105054_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105054_s0.sdf