CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01950_t0 (2191)

Formula C₁₂H₁₂N₄O₄S

MW 308.31

InChIKey YAEMHJKFIIIULI-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 3.2601

PSA 141.15

MR 77.8379

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.76419

PM7_Total_Energy_ev -3734.56879

PM7_Electronic_Energy_ev -23312.73177

PM7_Dipole_Debye 6.75625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -1.857

PM7_COSMO_Area_square_ang 315.1

PM7_COSMO_Volue_cubic_ang 332.95

PM7_Electron_Affinity_ev 1.857

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.5645

PM7_Electronigativity_ev 5.5645

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 4.175813924477411

OPENEYE_Name 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea

SMILES c1cc(ccc1CNC(=O)Nc2ncc(s2)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N](=O)O

InChI 1/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)/f/h13,15H

InChI_3D 1S/C12H13N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H,18,19)(H2,13,14,15,17)

AuxInfo 1/1/N:11,1,2,3,4,12,5,6,7,8,10,9,15,13,14,16,18,17,19,20,21/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:16.5/rA:33nCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s6;s5d9;s9s10;s10s12;s8;s16;d10;d16;s7s11;s8s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s14;s15;/rC:4.0701,-2.7059,0;5.2327,-1.418,0;4.8162,-3.3795,0;5.9788,-2.0916,0;;4.2821,-1.7286,0;5.7744,-3.0758,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;6.3074,-4.7238,0;3.5399,-1.0584,0;1.0014,0,0;2.2646,1.2597,0;2.7976,-.3883,0;-1.2577,1.2606,0;-2.0006,.5911,0;3.9583,.8973,0;-1.466,2.2386,0;6.5166,-3.7459,0;.5007,1.5426,0;3.5941,-2.859,0;5.3366,-.929,0;4.7101,-3.8681,0;6.4541,-1.9364,0;-.2944,-.4041,0;5.8185,-4.6192,0;6.7963,-4.8284,0;6.2028,-5.2127,0;3.8749,-.6873,0;3.2048,-1.4296,0;2.3692,1.7486,0;2.3219,-.5422,0;

Duplicates DB01950_t0;DB01950_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01950_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01950_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01950_t0.sdf

Formula	C₁₂H₁₂N₄O₄S
MW	308.31
InChIKey	YAEMHJKFIIIULI-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	3.2601
PSA	141.15
MR	77.8379
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.76419
PM7_Total_Energy_ev	-3734.56879
PM7_Electronic_Energy_ev	-23312.73177
PM7_Dipole_Debye	6.75625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-1.857
PM7_COSMO_Area_square_ang	315.1
PM7_COSMO_Volue_cubic_ang	332.95
PM7_Electron_Affinity_ev	1.857
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.5645
PM7_Electronigativity_ev	5.5645
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	4.175813924477411
OPENEYE_Name	1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea
SMILES	c1cc(ccc1CNC(=O)Nc2ncc(s2)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N](=O)O
InChI	1/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)/f/h13,15H
InChI_3D	1S/C12H13N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H,18,19)(H2,13,14,15,17)
AuxInfo	1/1/N:11,1,2,3,4,12,5,6,7,8,10,9,15,13,14,16,18,17,19,20,21/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:16.5/rA:33nCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s6;s5d9;s9s10;s10s12;s8;s16;d10;d16;s7s11;s8s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s14;s15;/rC:4.0701,-2.7059,0;5.2327,-1.418,0;4.8162,-3.3795,0;5.9788,-2.0916,0;;4.2821,-1.7286,0;5.7744,-3.0758,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;6.3074,-4.7238,0;3.5399,-1.0584,0;1.0014,0,0;2.2646,1.2597,0;2.7976,-.3883,0;-1.2577,1.2606,0;-2.0006,.5911,0;3.9583,.8973,0;-1.466,2.2386,0;6.5166,-3.7459,0;.5007,1.5426,0;3.5941,-2.859,0;5.3366,-.929,0;4.7101,-3.8681,0;6.4541,-1.9364,0;-.2944,-.4041,0;5.8185,-4.6192,0;6.7963,-4.8284,0;6.2028,-5.2127,0;3.8749,-.6873,0;3.2048,-1.4296,0;2.3692,1.7486,0;2.3219,-.5422,0;
Duplicates	DB01950_t0;DB01950_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01950_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01950_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01950_t0.sdf