CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03697_p0 (3983)

Formula C₁₁H₁₇N₃O₃S

MW 271.33

InChIKey ZDYFRIZTYRFPJC-BDCRCPFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.675

PSA 123.66

MR 67.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.79035

PM7_Total_Energy_ev -3202.01539

PM7_Electronic_Energy_ev -20189.18484

PM7_Dipole_Debye 3.41299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 296.55

PM7_COSMO_Volue_cubic_ang 317

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.3501887601390496

OPENEYE_Name ~{N}-(4-aminobutyl)-4-sulfamoyl-benzamide

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

Canonical_SMILES NCCCCNC(=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)/f/h14H,13H2

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)

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:35nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/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;/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;-1.299,-6.75,0;-.433,-6.75,0;-.433,4.2604,0;.433,4.2604,0;-1.299,-1.25,0;

Duplicates DB03697_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p0.sdf

Formula	C₁₁H₁₇N₃O₃S
MW	271.33
InChIKey	ZDYFRIZTYRFPJC-BDCRCPFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.675
PSA	123.66
MR	67.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.79035
PM7_Total_Energy_ev	-3202.01539
PM7_Electronic_Energy_ev	-20189.18484
PM7_Dipole_Debye	3.41299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	296.55
PM7_COSMO_Volue_cubic_ang	317
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.3501887601390496
OPENEYE_Name	~{N}-(4-aminobutyl)-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NCCCCN)S(=O)(=O)N
Canonical_SMILES	NCCCCNC(=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)/f/h14H,13H2
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)
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:35nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/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;/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;-1.299,-6.75,0;-.433,-6.75,0;-.433,4.2604,0;.433,4.2604,0;-1.299,-1.25,0;
Duplicates	DB03697_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03697_p0.sdf