CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03367 (3652)

Formula C₂₅H₂₀N₂O₃S

MW 428.5

InChIKey VMTJQZUZINLEKC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.8138

PSA 107.53

MR 121.855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.61774

PM7_Total_Energy_ev -4775.24964

PM7_Electronic_Energy_ev -38329.82468

PM7_Dipole_Debye 2.82051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 442.61

PM7_COSMO_Volue_cubic_ang 501.26

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.270185211976349

OPENEYE_Name (3~{R})-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid

SMILES c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4

Canonical_SMILES OC(=O)C[C@H](c1ccccc1)NC(=O)c1scc(c1)c1ccc(cc1)c1ccncc1

InChI 1/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/f/h27-28H

InChI_3D 1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,10,11,13,14,12,24,15,16,17,18,20,19,25,21,23,22,26,27,29,30,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/F:1,2,3,8,9,4,5,6,7,10,11,13,14,12,24,15,16,17,18,20,19,25,21,23,22,26,27,30,29,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;d10;s11;;s4d5;s6d7;s10d11s16;s12d15s17;d8s9;d12;s21;;s23;s20s24;s13d14;s22s25;d22;d23;s23;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s27;s30;/rC:4.8884,-10.0973,0;5.2963,-9.1842,0;3.8943,-10.2063,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;4.7041,-8.372,0;3.3021,-9.394,0;-.8675,.4975,0;.8675,.4975,0;.8109,-4.5981,0;-.8675,1.5027,0;.8675,1.5027,0;-.811,-4.5981,0;0,-1,0;0,-3.0104,0;;0,-4.0104,0;3.704,-8.4727,0;.5006,-5.5486,0;1.0897,-6.3567,0;4.2893,-5.8804,0;3.4812,-6.4695,0;2.6731,-7.0586,0;0,2.0104,0;2.084,-6.2506,0;.6844,-7.2709,0;4.1831,-4.8861,0;5.2035,-6.2857,0;-.4998,-5.5533,0;5.1829,-10.5013,0;5.7935,-9.1319,0;3.6923,-10.6637,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;4.9081,-7.9155,0;2.8051,-9.4486,0;-1.3001,.2469,0;1.3001,.2469,0;1.2865,-4.4436,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2865,-4.4435,0;3.1867,-6.0655,0;3.7757,-6.8736,0;2.2691,-7.3532,0;2.2867,-5.7935,0;5.6075,-5.9912,0;

Duplicates DB03367

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03367.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03367.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03367.sdf

Formula	C₂₅H₂₀N₂O₃S
MW	428.5
InChIKey	VMTJQZUZINLEKC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.8138
PSA	107.53
MR	121.855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.61774
PM7_Total_Energy_ev	-4775.24964
PM7_Electronic_Energy_ev	-38329.82468
PM7_Dipole_Debye	2.82051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	442.61
PM7_COSMO_Volue_cubic_ang	501.26
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.270185211976349
OPENEYE_Name	(3~{R})-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid
SMILES	c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
Canonical_SMILES	OC(=O)C[C@H](c1ccccc1)NC(=O)c1scc(c1)c1ccc(cc1)c1ccncc1
InChI	1/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/f/h27-28H
InChI_3D	1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,10,11,13,14,12,24,15,16,17,18,20,19,25,21,23,22,26,27,29,30,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/F:1,2,3,8,9,4,5,6,7,10,11,13,14,12,24,15,16,17,18,20,19,25,21,23,22,26,27,30,29,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;d10;s11;;s4d5;s6d7;s10d11s16;s12d15s17;d8s9;d12;s21;;s23;s20s24;s13d14;s22s25;d22;d23;s23;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s27;s30;/rC:4.8884,-10.0973,0;5.2963,-9.1842,0;3.8943,-10.2063,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;4.7041,-8.372,0;3.3021,-9.394,0;-.8675,.4975,0;.8675,.4975,0;.8109,-4.5981,0;-.8675,1.5027,0;.8675,1.5027,0;-.811,-4.5981,0;0,-1,0;0,-3.0104,0;;0,-4.0104,0;3.704,-8.4727,0;.5006,-5.5486,0;1.0897,-6.3567,0;4.2893,-5.8804,0;3.4812,-6.4695,0;2.6731,-7.0586,0;0,2.0104,0;2.084,-6.2506,0;.6844,-7.2709,0;4.1831,-4.8861,0;5.2035,-6.2857,0;-.4998,-5.5533,0;5.1829,-10.5013,0;5.7935,-9.1319,0;3.6923,-10.6637,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;4.9081,-7.9155,0;2.8051,-9.4486,0;-1.3001,.2469,0;1.3001,.2469,0;1.2865,-4.4436,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2865,-4.4435,0;3.1867,-6.0655,0;3.7757,-6.8736,0;2.2691,-7.3532,0;2.2867,-5.7935,0;5.6075,-5.9912,0;
Duplicates	DB03367
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03367.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03367.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03367.sdf