CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103944_p7 (4067)

Formula C₂₂H₃₀N₃O₃S₂

MW 448.62

InChIKey DWTFHVQGFAMPIJ-UIZNUPJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.3997

PSA 162.13

MR 127.061

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.7694

PM7_Total_Energy_ev -4898.62223

PM7_Electronic_Energy_ev -44369.485

PM7_Dipole_Debye 13.88974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 448.82

PM7_COSMO_Volue_cubic_ang 563.52

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 6.804

PM7_Global_Hardness_ev 3.402

PM7_Global_Softness_ev 0.29394473838918284

PM7_Chemical_Potential_ev -7.235

PM7_Electronigativity_ev 7.235

PM7_Back_Donation_Energy_ev -0.8505

PM7_Electrophilicity_ev 7.693301734273956

OPENEYE_Name [(2~{R})-2-amino-3-sulfanyl-propyl]-[[3-[[(1~{R})-2-methoxy-1-(methylsulfanylmethyl)-2-oxo-ethyl]carbamoyl]-4-phenyl-phenyl]methyl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2C(=O)NC(C(=O)OC)CSC)C[NH2+]CC(CS)N

Canonical_SMILES CSC[C@@H](C(=O)OC)NC(=O)c1cc(C[NH2+]C[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)/p+1/fC22H30N3O3S2/h24-25H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;0,8.7708,0;3.9661,4.6194,0;0,10.7708,0;3.4648,3.7541,0;0,9.7708,0;-1,9.7708,0;2.5995,4.2554,0;0,7.7708,0;1.7313,2.7566,0;4.3287,2.2529,0;5.1969,3.7516,0;0,11.7708,0;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;.5,8.7708,0;-.5,8.7708,0;3.5335,4.8701,0;4.3988,4.3688,0;-.5,10.7708,0;.5,10.7708,0;3.2142,3.3215,0;.5,9.7708,0;-1.25,9.3378,0;-1.25,10.2038,0;2.6003,4.7554,0;-.5,7.7708,0;-.433,12.0208,0;.5,7.7708,0;

Duplicates CHEMBL103944_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p7.sdf

Formula	C₂₂H₃₀N₃O₃S₂
MW	448.62
InChIKey	DWTFHVQGFAMPIJ-UIZNUPJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.3997
PSA	162.13
MR	127.061
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.7694
PM7_Total_Energy_ev	-4898.62223
PM7_Electronic_Energy_ev	-44369.485
PM7_Dipole_Debye	13.88974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	448.82
PM7_COSMO_Volue_cubic_ang	563.52
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	6.804
PM7_Global_Hardness_ev	3.402
PM7_Global_Softness_ev	0.29394473838918284
PM7_Chemical_Potential_ev	-7.235
PM7_Electronigativity_ev	7.235
PM7_Back_Donation_Energy_ev	-0.8505
PM7_Electrophilicity_ev	7.693301734273956
OPENEYE_Name	[(2~{R})-2-amino-3-sulfanyl-propyl]-[[3-[[(1~{R})-2-methoxy-1-(methylsulfanylmethyl)-2-oxo-ethyl]carbamoyl]-4-phenyl-phenyl]methyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2C(=O)NC(C(=O)OC)CSC)C[NH2+]CC(CS)N
Canonical_SMILES	CSC[C@@H](C(=O)OC)NC(=O)c1cc(C[NH2+]C[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)/p+1/fC22H30N3O3S2/h24-25H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;0,8.7708,0;3.9661,4.6194,0;0,10.7708,0;3.4648,3.7541,0;0,9.7708,0;-1,9.7708,0;2.5995,4.2554,0;0,7.7708,0;1.7313,2.7566,0;4.3287,2.2529,0;5.1969,3.7516,0;0,11.7708,0;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;.5,8.7708,0;-.5,8.7708,0;3.5335,4.8701,0;4.3988,4.3688,0;-.5,10.7708,0;.5,10.7708,0;3.2142,3.3215,0;.5,9.7708,0;-1.25,9.3378,0;-1.25,10.2038,0;2.6003,4.7554,0;-.5,7.7708,0;-.433,12.0208,0;.5,7.7708,0;
Duplicates	CHEMBL103944_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103944_p7.sdf