CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103944_p0 (4066)

Formula C₂₂H₂₉N₃O₃S₂

MW 447.61

InChIKey DWTFHVQGFAMPIJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.8168

PSA 157.55

MR 125.803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.26572

PM7_Total_Energy_ev -4891.54254

PM7_Electronic_Energy_ev -43474.0867

PM7_Dipole_Debye 3.68457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 454.86

PM7_COSMO_Volue_cubic_ang 557.88

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.4653767343904858

OPENEYE_Name methyl (2~{R})-2-[[5-[[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]methyl]-2-phenyl-benzoyl]amino]-3-methylsulfanyl-propanoate

SMILES c1ccc(cc1)c2ccc(cc2C(=O)NC(C(=O)OC)CSC)CNCC(CS)N

Canonical_SMILES CSC[C@@H](C(=O)OC)NC(=O)c1cc(CNC[C@H](CS)N)ccc1c1ccccc1

InChI 1/C22H29N3O3S2/c1-28-22(27)20(14-30-2)25-21(26)19-10-15(11-24-12-17(23)13-29)8-9-18(19)16-6-4-3-5-7-16/h3-10,17,20,24,29H,11-14,23H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H29N3O3S2/c1-28-22(27)20(14-30-2)25-21(26)19-10-15(11-24-12-17(23)13-29)8-9-18(19)16-6-4-3-5-7-16/h3-10,17,20,24,29H,11-14,23H2,1-2H3,(H,25,26)/t17-,20+/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,7,6,8,17,18,20,19,12,9,22,10,11,21,13,14,23,25,24,26,27,28,29,30/E:(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s11;;;;s12;;;;s14s19;s18s20;s22;s13s21;s17s18;d13;d14;s14s15;s20;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.2579,0;-.8675,5.2631,0;.8675,5.2631,0;0,2.0104,0;0,3.7604,0;.8675,4.2579,0;0,5.7708,0;1.7328,3.7566,0;4.3301,3.2529,0;6.0622,3.2504,0;4.9686,6.35,0;0,6.7708,0;.866,8.2708,0;3.9661,4.6194,0;2.5981,9.2708,0;3.4648,3.7541,0;1.732,8.7708,0;2.232,7.9048,0;2.5995,4.2554,0;0,7.7708,0;1.7313,2.7566,0;4.3287,2.2529,0;5.1969,3.7516,0;3.4641,9.7708,0;4.4674,5.4847,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.0073,0;-1.3012,5.5118,0;1.3012,5.5118,0;6.3128,3.683,0;5.8116,2.8177,0;6.4948,2.9997,0;4.536,6.6007,0;5.4013,6.0994,0;5.2192,6.7827,0;.5,6.7708,0;-.5,6.7708,0;.616,8.7038,0;1.116,7.8378,0;3.5335,4.8701,0;4.3988,4.3688,0;2.8481,8.8378,0;2.3481,9.7038,0;3.2142,3.3215,0;1.482,9.2038,0;1.982,7.4718,0;2.732,7.9048,0;2.6003,4.7554,0;-.433,8.0208,0;3.8971,9.5208,0;

Duplicates CHEMBL103944_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p0.sdf

Formula	C₂₂H₂₉N₃O₃S₂
MW	447.61
InChIKey	DWTFHVQGFAMPIJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.8168
PSA	157.55
MR	125.803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.26572
PM7_Total_Energy_ev	-4891.54254
PM7_Electronic_Energy_ev	-43474.0867
PM7_Dipole_Debye	3.68457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	454.86
PM7_COSMO_Volue_cubic_ang	557.88
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.4653767343904858
OPENEYE_Name	methyl (2~{R})-2-[[5-[[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]methyl]-2-phenyl-benzoyl]amino]-3-methylsulfanyl-propanoate
SMILES	c1ccc(cc1)c2ccc(cc2C(=O)NC(C(=O)OC)CSC)CNCC(CS)N
Canonical_SMILES	CSC[C@@H](C(=O)OC)NC(=O)c1cc(CNC[C@H](CS)N)ccc1c1ccccc1
InChI	1/C22H29N3O3S2/c1-28-22(27)20(14-30-2)25-21(26)19-10-15(11-24-12-17(23)13-29)8-9-18(19)16-6-4-3-5-7-16/h3-10,17,20,24,29H,11-14,23H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H29N3O3S2/c1-28-22(27)20(14-30-2)25-21(26)19-10-15(11-24-12-17(23)13-29)8-9-18(19)16-6-4-3-5-7-16/h3-10,17,20,24,29H,11-14,23H2,1-2H3,(H,25,26)/t17-,20+/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,7,6,8,17,18,20,19,12,9,22,10,11,21,13,14,23,25,24,26,27,28,29,30/E:(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s11;;;;s12;;;;s14s19;s18s20;s22;s13s21;s17s18;d13;d14;s14s15;s20;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.2579,0;-.8675,5.2631,0;.8675,5.2631,0;0,2.0104,0;0,3.7604,0;.8675,4.2579,0;0,5.7708,0;1.7328,3.7566,0;4.3301,3.2529,0;6.0622,3.2504,0;4.9686,6.35,0;0,6.7708,0;.866,8.2708,0;3.9661,4.6194,0;2.5981,9.2708,0;3.4648,3.7541,0;1.732,8.7708,0;2.232,7.9048,0;2.5995,4.2554,0;0,7.7708,0;1.7313,2.7566,0;4.3287,2.2529,0;5.1969,3.7516,0;3.4641,9.7708,0;4.4674,5.4847,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.0073,0;-1.3012,5.5118,0;1.3012,5.5118,0;6.3128,3.683,0;5.8116,2.8177,0;6.4948,2.9997,0;4.536,6.6007,0;5.4013,6.0994,0;5.2192,6.7827,0;.5,6.7708,0;-.5,6.7708,0;.616,8.7038,0;1.116,7.8378,0;3.5335,4.8701,0;4.3988,4.3688,0;2.8481,8.8378,0;2.3481,9.7038,0;3.2142,3.3215,0;1.482,9.2038,0;1.982,7.4718,0;2.732,7.9048,0;2.6003,4.7554,0;-.433,8.0208,0;3.8971,9.5208,0;
Duplicates	CHEMBL103944_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p0.sdf