CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12265_t1 (10016)

Formula C₁₂H₁₄N₃O₃S

MW 280.32

InChIKey MIWWSGDADVMLTG-BLMYVTNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.3666

PSA 101.07

MR 75.9737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.59544

PM7_Total_Energy_ev -3272.9577

PM7_Electronic_Energy_ev -20820.02764

PM7_Dipole_Debye 9.86483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -5.632

PM7_COSMO_Area_square_ang 297.15

PM7_COSMO_Volue_cubic_ang 318.93

PM7_Electron_Affinity_ev 5.632

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 4.938

PM7_Global_Hardness_ev 2.469

PM7_Global_Softness_ev 0.4050222762251924

PM7_Chemical_Potential_ev -8.101

PM7_Electronigativity_ev 8.101

PM7_Back_Donation_Energy_ev -0.61725

PM7_Electrophilicity_ev 13.290036654515998

OPENEYE_Name 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitro-imidazol-3-ium

SMILES c1cc(ccc1OCc2[nH+]cc(n2C)N(=O)=O)SC

Canonical_SMILES CSc1ccc(cc1)OCc1[nH]cc(n1C)N(=O)=O

InChI 1/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3/p+1/fC12H14N3O3S/h13H/q+1

InChI_3D 1S/C12H14N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7,13H,8H2,1-2H3

AuxInfo 1/1/N:10,11,1,2,3,4,5,12,6,7,9,8,13,14,15,16,17,18,19/E:(3,4)(5,6)(16,17)/F:m/E:m/CRV:15.5/rA:33nCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s9;s5d9;s8s9s10;s8;d15;d15;s6s12;s7s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:2.681,3.2133,0;4.3776,2.8503,0;2.8913,4.1962,0;4.5879,3.8332,0;;3.4252,2.5453,0;3.8458,4.5112,0;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;3.3128,6.1592,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;3.216,1.5674,0;4.055,5.4891,0;2.2055,3.0587,0;4.7483,2.5147,0;2.5192,4.5302,0;5.0641,3.9857,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.9777,5.7881,0;3.6478,6.5303,0;2.9417,6.4942,0;2.4184,.7839,0;2.1107,1.7354,0;1.2948,-.4048,0;

Duplicates DB12265_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12265_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12265_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12265_t1.sdf

Formula	C₁₂H₁₄N₃O₃S
MW	280.32
InChIKey	MIWWSGDADVMLTG-BLMYVTNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.3666
PSA	101.07
MR	75.9737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.59544
PM7_Total_Energy_ev	-3272.9577
PM7_Electronic_Energy_ev	-20820.02764
PM7_Dipole_Debye	9.86483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-5.632
PM7_COSMO_Area_square_ang	297.15
PM7_COSMO_Volue_cubic_ang	318.93
PM7_Electron_Affinity_ev	5.632
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	4.938
PM7_Global_Hardness_ev	2.469
PM7_Global_Softness_ev	0.4050222762251924
PM7_Chemical_Potential_ev	-8.101
PM7_Electronigativity_ev	8.101
PM7_Back_Donation_Energy_ev	-0.61725
PM7_Electrophilicity_ev	13.290036654515998
OPENEYE_Name	1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitro-imidazol-3-ium
SMILES	c1cc(ccc1OCc2[nH+]cc(n2C)N(=O)=O)SC
Canonical_SMILES	CSc1ccc(cc1)OCc1[nH]cc(n1C)N(=O)=O
InChI	1/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3/p+1/fC12H14N3O3S/h13H/q+1
InChI_3D	1S/C12H14N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7,13H,8H2,1-2H3
AuxInfo	1/1/N:10,11,1,2,3,4,5,12,6,7,9,8,13,14,15,16,17,18,19/E:(3,4)(5,6)(16,17)/F:m/E:m/CRV:15.5/rA:33nCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s9;s5d9;s8s9s10;s8;d15;d15;s6s12;s7s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:2.681,3.2133,0;4.3776,2.8503,0;2.8913,4.1962,0;4.5879,3.8332,0;;3.4252,2.5453,0;3.8458,4.5112,0;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;3.3128,6.1592,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;3.216,1.5674,0;4.055,5.4891,0;2.2055,3.0587,0;4.7483,2.5147,0;2.5192,4.5302,0;5.0641,3.9857,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.9777,5.7881,0;3.6478,6.5303,0;2.9417,6.4942,0;2.4184,.7839,0;2.1107,1.7354,0;1.2948,-.4048,0;
Duplicates	DB12265_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12265_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12265_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12265_t1.sdf