CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13871_s0_p0_t1 (11674)

Formula C₁₂H₁₄N₃O₃S

MW 280.32

InChIKey DMECAMPZMYNAHS-OTPQNUSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

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 0.05

logP 0.5305

PSA 111.15

MR 78.1702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.19994

PM7_Total_Energy_ev -3273.08473

PM7_Electronic_Energy_ev -20512.13439

PM7_Dipole_Debye 9.34364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.93

PM7_LUMO_Energy_ev -7.268

PM7_COSMO_Area_square_ang 300.64

PM7_COSMO_Volue_cubic_ang 313.4

PM7_Electron_Affinity_ev 7.268

PM7_Ionization_Energy_ev 11.93

PM7_Energy_Gap_ev 4.662

PM7_Global_Hardness_ev 2.331

PM7_Global_Softness_ev 0.429000429000429

PM7_Chemical_Potential_ev -9.599

PM7_Electronigativity_ev 9.599

PM7_Back_Donation_Energy_ev -0.58275

PM7_Electrophilicity_ev 19.76422157872158

OPENEYE_Name (~{Z})-methoxycarbonyl-[5-[(~{R})-propylsulfinyl]benzimidazol-2-ylidene]ammonium

SMILES c1cc2=NC(=[NH+]C(=O)OC)N=c2cc1S(=O)CCC

Canonical_SMILES CCC[S@@](=O)c1ccc2=N/C(=[NH]/C(=O)OC)/N=c2c1

InChI 1/C12H13N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3/p+1/fC12H14N3O3S/h15H/q+1

InChI_3D 1S/C12H14N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7,15H,3,6H2,1-2H3/b15-11-/t19-/m1/s1

AuxInfo 1/1/N:9,10,11,1,2,12,3,4,5,6,7,8,13,14,15,16,17,18,19/F:m/rA:33cCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;;;;s9;s11;d5s7;d6s7;w7s8;d8;;s8s10;s4s12d17;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.7859,-1.3695,0;-2.8639,-2.5098,0;4.786,-3.1016,0;-1.8639,-2.5084,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;5.7859,-1.3695,0;-1.732,-1.0082,0;4.2859,-2.2356,0;-.8653,-1.507,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.8646,-2.0098,0;-2.8632,-3.0098,0;-3.3639,-2.5105,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.3639,-2.5063,0;-.8632,-3.007,0;4.5358,-.0705,0;

Duplicates DB13871_s0_p0_t1;DB13871_s0_p7_t0;DB13871_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13871_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13871_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13871_s0_p0_t1.sdf

Formula	C₁₂H₁₄N₃O₃S
MW	280.32
InChIKey	DMECAMPZMYNAHS-OTPQNUSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
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	0.05
logP	0.5305
PSA	111.15
MR	78.1702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.19994
PM7_Total_Energy_ev	-3273.08473
PM7_Electronic_Energy_ev	-20512.13439
PM7_Dipole_Debye	9.34364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.93
PM7_LUMO_Energy_ev	-7.268
PM7_COSMO_Area_square_ang	300.64
PM7_COSMO_Volue_cubic_ang	313.4
PM7_Electron_Affinity_ev	7.268
PM7_Ionization_Energy_ev	11.93
PM7_Energy_Gap_ev	4.662
PM7_Global_Hardness_ev	2.331
PM7_Global_Softness_ev	0.429000429000429
PM7_Chemical_Potential_ev	-9.599
PM7_Electronigativity_ev	9.599
PM7_Back_Donation_Energy_ev	-0.58275
PM7_Electrophilicity_ev	19.76422157872158
OPENEYE_Name	(~{Z})-methoxycarbonyl-[5-[(~{R})-propylsulfinyl]benzimidazol-2-ylidene]ammonium
SMILES	c1cc2=NC(=[NH+]C(=O)OC)N=c2cc1S(=O)CCC
Canonical_SMILES	CCC[S@@](=O)c1ccc2=N/C(=[NH]/C(=O)OC)/N=c2c1
InChI	1/C12H13N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3/p+1/fC12H14N3O3S/h15H/q+1
InChI_3D	1S/C12H14N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7,15H,3,6H2,1-2H3/b15-11-/t19-/m1/s1
AuxInfo	1/1/N:9,10,11,1,2,12,3,4,5,6,7,8,13,14,15,16,17,18,19/F:m/rA:33cCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;;;;s9;s11;d5s7;d6s7;w7s8;d8;;s8s10;s4s12d17;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.7859,-1.3695,0;-2.8639,-2.5098,0;4.786,-3.1016,0;-1.8639,-2.5084,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;5.7859,-1.3695,0;-1.732,-1.0082,0;4.2859,-2.2356,0;-.8653,-1.507,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.8646,-2.0098,0;-2.8632,-3.0098,0;-3.3639,-2.5105,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.3639,-2.5063,0;-.8632,-3.007,0;4.5358,-.0705,0;
Duplicates	DB13871_s0_p0_t1;DB13871_s0_p7_t0;DB13871_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13871_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13871_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13871_s0_p0_t1.sdf