CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11446_s0_p0_t1 (9197)

Formula C₁₅H₁₂N₃O₃S

MW 314.34

InChIKey PJOCEBSMSLFTJZ-AYHRKQCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

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 0.79

logP 1.1796

PSA 111.15

MR 87.4002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.54712

PM7_Total_Energy_ev -3613.94755

PM7_Electronic_Energy_ev -24050.50926

PM7_Dipole_Debye 10.86701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.863

PM7_LUMO_Energy_ev -7.189

PM7_COSMO_Area_square_ang 320.02

PM7_COSMO_Volue_cubic_ang 346.4

PM7_Electron_Affinity_ev 7.189

PM7_Ionization_Energy_ev 11.863

PM7_Energy_Gap_ev 4.674

PM7_Global_Hardness_ev 2.337

PM7_Global_Softness_ev 0.4278990158322636

PM7_Chemical_Potential_ev -9.526

PM7_Electronigativity_ev 9.526

PM7_Back_Donation_Energy_ev -0.58425

PM7_Electrophilicity_ev 19.414778776208816

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

SMILES c1ccc(cc1)S(=O)c2ccc3=NC(=[NH+]C(=O)OC)N=c3c2

Canonical_SMILES COC(=O)/[NH]=C1/N=c2c(=N1)cc(cc2)[S@@](=O)c1ccccc1

InChI 1/C15H11N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3/p+1/fC15H12N3O3S/h18H/q+1

InChI_3D 1S/C15H12N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9,18H,1H3/b18-14-/t22-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,7,8,9,6,10,11,12,13,14,16,17,18,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s8;s9s11;;;;d11s13;d12s13;w13s14;d14;;s14s15;s6s10d20;s1;s2;s3;s4;s5;s7;s8;s9;s15;s15;s15;s18;/rC:-4.1246,.3686,0;-3.2607,.8724,0;-4.1261,-.6314,0;-2.3894,.371,0;-3.2548,-1.1328,0;-2.3821,-.6341,0;;.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;4.786,-3.1016,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;5.7859,-1.3695,0;-.8639,-2.507,0;4.2859,-2.2356,0;-.8653,-1.507,0;-4.5579,.618,0;-3.2621,1.3724,0;-4.5591,-.8814,0;-1.9575,.6229,0;-3.2556,-1.6328,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;4.5358,-.0705,0;

Duplicates DB11446_s0_p0_t1;DB11446_s0_p7_t0;DB11446_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11446_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11446_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11446_s0_p0_t1.sdf

Formula	C₁₅H₁₂N₃O₃S
MW	314.34
InChIKey	PJOCEBSMSLFTJZ-AYHRKQCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
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	0.79
logP	1.1796
PSA	111.15
MR	87.4002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.54712
PM7_Total_Energy_ev	-3613.94755
PM7_Electronic_Energy_ev	-24050.50926
PM7_Dipole_Debye	10.86701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.863
PM7_LUMO_Energy_ev	-7.189
PM7_COSMO_Area_square_ang	320.02
PM7_COSMO_Volue_cubic_ang	346.4
PM7_Electron_Affinity_ev	7.189
PM7_Ionization_Energy_ev	11.863
PM7_Energy_Gap_ev	4.674
PM7_Global_Hardness_ev	2.337
PM7_Global_Softness_ev	0.4278990158322636
PM7_Chemical_Potential_ev	-9.526
PM7_Electronigativity_ev	9.526
PM7_Back_Donation_Energy_ev	-0.58425
PM7_Electrophilicity_ev	19.414778776208816
OPENEYE_Name	(~{Z})-methoxycarbonyl-[5-[(~{S})-phenylsulfinyl]benzimidazol-2-ylidene]ammonium
SMILES	c1ccc(cc1)S(=O)c2ccc3=NC(=[NH+]C(=O)OC)N=c3c2
Canonical_SMILES	COC(=O)/[NH]=C1/N=c2c(=N1)cc(cc2)[S@@](=O)c1ccccc1
InChI	1/C15H11N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3/p+1/fC15H12N3O3S/h18H/q+1
InChI_3D	1S/C15H12N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9,18H,1H3/b18-14-/t22-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,7,8,9,6,10,11,12,13,14,16,17,18,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s8;s9s11;;;;d11s13;d12s13;w13s14;d14;;s14s15;s6s10d20;s1;s2;s3;s4;s5;s7;s8;s9;s15;s15;s15;s18;/rC:-4.1246,.3686,0;-3.2607,.8724,0;-4.1261,-.6314,0;-2.3894,.371,0;-3.2548,-1.1328,0;-2.3821,-.6341,0;;.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;4.786,-3.1016,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;5.7859,-1.3695,0;-.8639,-2.507,0;4.2859,-2.2356,0;-.8653,-1.507,0;-4.5579,.618,0;-3.2621,1.3724,0;-4.5591,-.8814,0;-1.9575,.6229,0;-3.2556,-1.6328,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;4.5358,-.0705,0;
Duplicates	DB11446_s0_p0_t1;DB11446_s0_p7_t0;DB11446_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11446_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11446_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11446_s0_p0_t1.sdf