CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06468_s0_p7 (5867)

Formula C₁₂H₁₈N₃O₃S

MW 284.35

InChIKey IWXNYAIICFKCTM-VLYAWWQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.3227

PSA 123.66

MR 74.373

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.06396

PM7_Total_Energy_ev -3332.15644

PM7_Electronic_Energy_ev -22716.77199

PM7_Dipole_Debye 19.3846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.124

PM7_LUMO_Energy_ev -4.769

PM7_COSMO_Area_square_ang 296.39

PM7_COSMO_Volue_cubic_ang 329.53

PM7_Electron_Affinity_ev 4.769

PM7_Ionization_Energy_ev 13.124

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -8.9465

PM7_Electronigativity_ev 8.9465

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 9.57987579293836

OPENEYE_Name [amino-[(4-isopropyl-3-methylsulfonyl-benzoyl)amino]methylene]ammonium

SMILES c1cc(c(cc1C(=O)NC(=[NH2+])N)S(=O)(=O)C)C(C)C

Canonical_SMILES NC(=[NH2])NC(=O)c1ccc(c(c1)S(=O)(=O)C)C(C)C

InChI 1/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)/p+1/fC12H18N3O3S/h15H,13-14H2/q+1

InChI_3D 1S/C12H18N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,13-14H2,1-3H3,(H,15,16)

AuxInfo 1/1/N:9,10,11,1,2,3,12,4,5,6,7,8,13,14,15,16,17,18,19/E:(1,2)(13,14)(17,18)/F:m/E:m/CRV:19.6/rA:37nCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s5s9s10;d8;s8;s7s8;d7;;;s6s11d17d18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;-2.8831,1.5057,0;-3.2531,2.8707,0;0,4.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;4.3316,.4925,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.1369,2.807,0;3.896,-1.2569,0;4.3323,.9925,0;4.7642,.2418,0;2.6003,.995,0;3.03,-1.2556,0;

Duplicates DB06468_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p7.sdf

Formula	C₁₂H₁₈N₃O₃S
MW	284.35
InChIKey	IWXNYAIICFKCTM-VLYAWWQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.3227
PSA	123.66
MR	74.373
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.06396
PM7_Total_Energy_ev	-3332.15644
PM7_Electronic_Energy_ev	-22716.77199
PM7_Dipole_Debye	19.3846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.124
PM7_LUMO_Energy_ev	-4.769
PM7_COSMO_Area_square_ang	296.39
PM7_COSMO_Volue_cubic_ang	329.53
PM7_Electron_Affinity_ev	4.769
PM7_Ionization_Energy_ev	13.124
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-8.9465
PM7_Electronigativity_ev	8.9465
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	9.57987579293836
OPENEYE_Name	[amino-[(4-isopropyl-3-methylsulfonyl-benzoyl)amino]methylene]ammonium
SMILES	c1cc(c(cc1C(=O)NC(=[NH2+])N)S(=O)(=O)C)C(C)C
Canonical_SMILES	NC(=[NH2])NC(=O)c1ccc(c(c1)S(=O)(=O)C)C(C)C
InChI	1/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)/p+1/fC12H18N3O3S/h15H,13-14H2/q+1
InChI_3D	1S/C12H18N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,13-14H2,1-3H3,(H,15,16)
AuxInfo	1/1/N:9,10,11,1,2,3,12,4,5,6,7,8,13,14,15,16,17,18,19/E:(1,2)(13,14)(17,18)/F:m/E:m/CRV:19.6/rA:37nCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s5s9s10;d8;s8;s7s8;d7;;;s6s11d17d18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;-2.8831,1.5057,0;-3.2531,2.8707,0;0,4.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;4.3316,.4925,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.1369,2.807,0;3.896,-1.2569,0;4.3323,.9925,0;4.7642,.2418,0;2.6003,.995,0;3.03,-1.2556,0;
Duplicates	DB06468_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p7.sdf