CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00412_s0 (410)

Formula C₁₈H₁₉N₃O₃S

MW 357.43

InChIKey YASAKCUCGLMORW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.8197

PSA 96.83

MR 101.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.65726

PM7_Total_Energy_ev -4088.41588

PM7_Electronic_Energy_ev -29849.69846

PM7_Dipole_Debye 2.3686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 373.06

PM7_COSMO_Volue_cubic_ang 418.68

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.2100330513137982

OPENEYE_Name (5~{R})-5-[[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1ccnc(c1)N(C)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3

Canonical_SMILES O=C1NC(=O)[C@H](S1)Cc1ccc(cc1)OCCN(c1ccccn1)C

InChI 1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/f/h20H

InChI_3D 1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1

AuxInfo 1/1/N:15,1,2,7,3,4,5,6,8,17,18,16,9,10,14,11,12,13,19,20,21,22,23,24,25/E:(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;s12;;s9s14;;s17;d8s11;s12s13;s11s15s17;d12;d13;s10s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;3.4537,-2.0178,0;5.1887,-2.023,0;3.4567,-1.0126,0;5.1917,-1.0178,0;.8675,.4975,0;-.8675,1.5027,0;4.3198,-2.5179,0;4.3257,-.5075,0;.8675,1.5027,0;3.3176,-5.1584,0;3.6495,-6.7459,0;4.3116,-5.2679,0;1.7379,3.0001,0;4.3168,-3.5179,0;2.5995,1.4976,0;3.4641,.995,0;0,2.0104,0;2.9082,-6.0723,0;1.735,2.0001,0;2.8208,-4.2906,0;3.5413,-7.7401,0;4.3286,.4925,0;4.5207,-6.2461,0;0,-.5,0;-1.3001,.2469,0;3.0203,-2.2672,0;5.6206,-2.2749,0;3.0237,-.7626,0;5.6262,-.7703,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8089,-5.2161,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;4.8168,-3.5194,0;3.8168,-3.5164,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;2.4188,-6.1745,0;

Duplicates DB00412_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00412_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00412_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00412_s0.sdf

Formula	C₁₈H₁₉N₃O₃S
MW	357.43
InChIKey	YASAKCUCGLMORW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.8197
PSA	96.83
MR	101.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.65726
PM7_Total_Energy_ev	-4088.41588
PM7_Electronic_Energy_ev	-29849.69846
PM7_Dipole_Debye	2.3686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	373.06
PM7_COSMO_Volue_cubic_ang	418.68
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.2100330513137982
OPENEYE_Name	(5~{R})-5-[[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1ccnc(c1)N(C)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
Canonical_SMILES	O=C1NC(=O)[C@H](S1)Cc1ccc(cc1)OCCN(c1ccccn1)C
InChI	1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/f/h20H
InChI_3D	1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1
AuxInfo	1/1/N:15,1,2,7,3,4,5,6,8,17,18,16,9,10,14,11,12,13,19,20,21,22,23,24,25/E:(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;s12;;s9s14;;s17;d8s11;s12s13;s11s15s17;d12;d13;s10s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;3.4537,-2.0178,0;5.1887,-2.023,0;3.4567,-1.0126,0;5.1917,-1.0178,0;.8675,.4975,0;-.8675,1.5027,0;4.3198,-2.5179,0;4.3257,-.5075,0;.8675,1.5027,0;3.3176,-5.1584,0;3.6495,-6.7459,0;4.3116,-5.2679,0;1.7379,3.0001,0;4.3168,-3.5179,0;2.5995,1.4976,0;3.4641,.995,0;0,2.0104,0;2.9082,-6.0723,0;1.735,2.0001,0;2.8208,-4.2906,0;3.5413,-7.7401,0;4.3286,.4925,0;4.5207,-6.2461,0;0,-.5,0;-1.3001,.2469,0;3.0203,-2.2672,0;5.6206,-2.2749,0;3.0237,-.7626,0;5.6262,-.7703,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8089,-5.2161,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;4.8168,-3.5194,0;3.8168,-3.5164,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;2.4188,-6.1745,0;
Duplicates	DB00412_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00412_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00412_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00412_s0.sdf