CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04880 (5237)

Formula C₁₂H₁₂N₂O₂S

MW 248.3

InChIKey ZJKNESGOIKRXQY-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.9643

PSA 91.02

MR 67.9749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.27092

PM7_Total_Energy_ev -2775.7201

PM7_Electronic_Energy_ev -17024.12588

PM7_Dipole_Debye 1.29555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 268.19

PM7_COSMO_Volue_cubic_ang 284.78

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.1204961089494163

OPENEYE_Name 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one

SMILES c1cc(ccc1C(=O)c2c([nH]c(=O)[nH]2)C)SC

Canonical_SMILES CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C

InChI 1/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)/f/h13-14H

InChI_3D 1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

AuxInfo 1/1/N:11,12,1,2,3,4,8,5,6,7,10,9,14,13,16,15,17/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5s7;s8;;s7s9;s8s9;d9;d10;s6s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s14;/rC:.8114,-1.8253,0;-.7746,-2.5289,0;1.219,-2.7441,0;-.3669,-3.4477,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.0318,-4.5799,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.5832,-.7024,0;1.0375,-4.4741,0;1.1052,-1.4207,0;-1.2717,-2.4752,0;1.7164,-2.7956,0;-.6625,-3.851,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.0848,-4.0827,0;1.9789,-5.0771,0;2.529,-4.6329,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates DB04880

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04880.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04880.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04880.sdf

Formula	C₁₂H₁₂N₂O₂S
MW	248.3
InChIKey	ZJKNESGOIKRXQY-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.9643
PSA	91.02
MR	67.9749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.27092
PM7_Total_Energy_ev	-2775.7201
PM7_Electronic_Energy_ev	-17024.12588
PM7_Dipole_Debye	1.29555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	268.19
PM7_COSMO_Volue_cubic_ang	284.78
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.1204961089494163
OPENEYE_Name	4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one
SMILES	c1cc(ccc1C(=O)c2c([nH]c(=O)[nH]2)C)SC
Canonical_SMILES	CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C
InChI	1/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)/f/h13-14H
InChI_3D	1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
AuxInfo	1/1/N:11,12,1,2,3,4,8,5,6,7,10,9,14,13,16,15,17/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5s7;s8;;s7s9;s8s9;d9;d10;s6s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s14;/rC:.8114,-1.8253,0;-.7746,-2.5289,0;1.219,-2.7441,0;-.3669,-3.4477,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.0318,-4.5799,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.5832,-.7024,0;1.0375,-4.4741,0;1.1052,-1.4207,0;-1.2717,-2.4752,0;1.7164,-2.7956,0;-.6625,-3.851,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.0848,-4.0827,0;1.9789,-5.0771,0;2.529,-4.6329,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	DB04880
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04880.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04880.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04880.sdf