CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13214 (10943)

Formula C₁₁H₁₄N₂O₃S

MW 254.3

InChIKey XRVJPLDTMUSSDE-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 3.0928

PSA 97.64

MR 65.6961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.36671

PM7_Total_Energy_ev -2975.52242

PM7_Electronic_Energy_ev -18539.72218

PM7_Dipole_Debye 7.66828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 272.03

PM7_COSMO_Volue_cubic_ang 290.91

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.238608833522084

OPENEYE_Name ~{N}-(4-aminophenyl)sulfonyl-3-methyl-but-2-enamide

SMILES c1cc(ccc1N)S(=O)(=O)NC(=O)C=C(C)C

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)N)C=C(C)C

InChI 1/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)

AuxInfo 1/1/N:10,11,1,2,3,4,7,8,5,6,9,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(15,16)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s8;s5;s9;d9;;;s6s13d15d16;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,5.5104,0;1.7321,6.0104,0;.866,4.5104,0;2.5981,5.5104,0;1.7321,7.0104,0;0,-1,0;0,4.0104,0;1.7321,4.0104,0;-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;.433,5.7604,0;2.3481,5.0774,0;2.8481,5.9434,0;3.0311,5.2604,0;2.2321,7.0104,0;1.2321,7.0104,0;1.7321,7.5104,0;.433,-1.25,0;-.433,-1.25,0;-.433,4.2604,0;

Duplicates DB13214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13214.sdf

Formula	C₁₁H₁₄N₂O₃S
MW	254.3
InChIKey	XRVJPLDTMUSSDE-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	3.0928
PSA	97.64
MR	65.6961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.36671
PM7_Total_Energy_ev	-2975.52242
PM7_Electronic_Energy_ev	-18539.72218
PM7_Dipole_Debye	7.66828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	272.03
PM7_COSMO_Volue_cubic_ang	290.91
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.238608833522084
OPENEYE_Name	~{N}-(4-aminophenyl)sulfonyl-3-methyl-but-2-enamide
SMILES	c1cc(ccc1N)S(=O)(=O)NC(=O)C=C(C)C
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)N)C=C(C)C
InChI	1/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:10,11,1,2,3,4,7,8,5,6,9,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(15,16)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s8;s5;s9;d9;;;s6s13d15d16;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,5.5104,0;1.7321,6.0104,0;.866,4.5104,0;2.5981,5.5104,0;1.7321,7.0104,0;0,-1,0;0,4.0104,0;1.7321,4.0104,0;-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;.433,5.7604,0;2.3481,5.0774,0;2.8481,5.9434,0;3.0311,5.2604,0;2.2321,7.0104,0;1.2321,7.0104,0;1.7321,7.5104,0;.433,-1.25,0;-.433,-1.25,0;-.433,4.2604,0;
Duplicates	DB13214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13214.sdf