CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03697_p7 (3984)

Formula C₁₁H₁₈N₃O₃S

MW 272.34

InChIKey ZDYFRIZTYRFPJC-XPMSQBQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.2579

PSA 125.28

MR 68.8187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.35366

PM7_Total_Energy_ev -3209.43774

PM7_Electronic_Energy_ev -21057.35921

PM7_Dipole_Debye 18.13973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.858

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 286.87

PM7_COSMO_Volue_cubic_ang 311

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 12.858

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -8.31

PM7_Electronigativity_ev 8.31

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 7.591919525065963

OPENEYE_Name 4-[(4-sulfamoylbenzoyl)amino]butylammonium

SMILES c1cc(ccc1C(=O)NCCCC[NH3+])S(=O)(=O)N

Canonical_SMILES [NH3+]CCCCNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)/p+1/fC11H18N3O3S/h12,14H,13H2/q+1

InChI_3D 1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)/p+1

AuxInfo 1/1/N:8,9,1,2,3,4,10,11,5,6,7,12,13,14,15,16,17,18/E:(3,4)(5,6)(16,17)/F:m/E:m/CRV:18.6/rA:36nCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;s7s11;d7;;;s6s13d16d17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;.866,-3.5,0;.866,-5.5,0;.866,-2.5,0;.866,-6.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;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;1.366,-4.5,0;.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.366,-5.5,0;.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-6.5,0;1.366,-6.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;.866,-7,0;

Duplicates DB03697_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p7.sdf

Formula	C₁₁H₁₈N₃O₃S
MW	272.34
InChIKey	ZDYFRIZTYRFPJC-XPMSQBQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.2579
PSA	125.28
MR	68.8187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.35366
PM7_Total_Energy_ev	-3209.43774
PM7_Electronic_Energy_ev	-21057.35921
PM7_Dipole_Debye	18.13973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.858
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	286.87
PM7_COSMO_Volue_cubic_ang	311
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	12.858
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-8.31
PM7_Electronigativity_ev	8.31
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	7.591919525065963
OPENEYE_Name	4-[(4-sulfamoylbenzoyl)amino]butylammonium
SMILES	c1cc(ccc1C(=O)NCCCC[NH3+])S(=O)(=O)N
Canonical_SMILES	[NH3+]CCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)/p+1/fC11H18N3O3S/h12,14H,13H2/q+1
InChI_3D	1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)/p+1
AuxInfo	1/1/N:8,9,1,2,3,4,10,11,5,6,7,12,13,14,15,16,17,18/E:(3,4)(5,6)(16,17)/F:m/E:m/CRV:18.6/rA:36nCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;s7s11;d7;;;s6s13d16d17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-4.5,0;.866,-3.5,0;.866,-5.5,0;.866,-2.5,0;.866,-6.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;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;1.366,-4.5,0;.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.366,-5.5,0;.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-6.5,0;1.366,-6.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;.866,-7,0;
Duplicates	DB03697_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p7.sdf