CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07368_s0_p0 (6804)

Formula C₈H₁₀N₂O₂S

MW 198.24

InChIKey ANPBNAUKOUYEGJ-IIWPBHAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 2.255

PSA 92.39

MR 50.8001

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.19137

PM7_Total_Energy_ev -2256.73757

PM7_Electronic_Energy_ev -12057.55774

PM7_Dipole_Debye 3.06659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 214.33

PM7_COSMO_Volue_cubic_ang 222.82

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.3776640689330666

OPENEYE_Name 4-methylsulfonylbenzamidine

SMILES c1cc(ccc1C(=N)N)S(=O)(=O)C

Canonical_SMILES NC(=N)c1ccc(cc1)S(=O)(=O)C

InChI 1/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)/f/h9H,10H2

InChI_3D 1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11,12,13/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:23nCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w7;s7;;;s6s8d11d12;s1;s2;s3;s4;s8;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;-.866,-1.5,0;.866,-1.5,0;0,4.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;

Duplicates DB07368_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07368_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07368_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07368_s0_p0.sdf

Formula	C₈H₁₀N₂O₂S
MW	198.24
InChIKey	ANPBNAUKOUYEGJ-IIWPBHAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	2.255
PSA	92.39
MR	50.8001
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.19137
PM7_Total_Energy_ev	-2256.73757
PM7_Electronic_Energy_ev	-12057.55774
PM7_Dipole_Debye	3.06659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	214.33
PM7_COSMO_Volue_cubic_ang	222.82
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.3776640689330666
OPENEYE_Name	4-methylsulfonylbenzamidine
SMILES	c1cc(ccc1C(=N)N)S(=O)(=O)C
Canonical_SMILES	NC(=N)c1ccc(cc1)S(=O)(=O)C
InChI	1/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)/f/h9H,10H2
InChI_3D	1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11,12,13/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:23nCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w7;s7;;;s6s8d11d12;s1;s2;s3;s4;s8;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;-.866,-1.5,0;.866,-1.5,0;0,4.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;
Duplicates	DB07368_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07368_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07368_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07368_s0_p0.sdf