CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14060_t0 (11785)

Formula C₁₃H₁₈N₂O₅S

MW 314.36

InChIKey KTDZCOWXCWUPEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 4.2462

PSA 113.44

MR 80.3662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.1681

PM7_Total_Energy_ev -3862.7052

PM7_Electronic_Energy_ev -27390.62884

PM7_Dipole_Debye 6.72259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 355.83

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.612

PM7_Electronigativity_ev 5.612

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 3.882463510848126

OPENEYE_Name ~{N}-[2-(cyclohexoxy)-4-nitro-phenyl]methanesulfonamide

SMILES c1cc(cc(c1NS(=O)(=O)C)OC2CCCCC2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C

InChI 1/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

InChI_3D 1S/C13H19N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H,16,17)

AuxInfo 1/0/N:13,7,8,9,10,11,2,1,3,5,12,4,6,14,15,16,17,18,19,20,21/E:(3,4)(5,6)(16,17)(18,19)/CRV:15.5,21.6/rA:39nCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;s8;s9;s10s11;;s4;s5;s15;d15;;;s6s12;s13s14d18d19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.1994,5.7759,0;1.2144,5.6032,0;2.846,5.013,0;.8725,4.6579,0;2.504,4.0677,0;1.5155,3.8854,0;-4.1147,1.3681,0;-2.3856,2.3732,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;-3.2502,1.8707,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.6317,6.0272,0;2.0279,6.2456,0;1.2144,6.1032,0;.7219,5.6895,0;3.2797,4.7642,0;3.1659,5.3973,0;.4395,4.9079,0;.5503,4.2755,0;2.507,3.5677,0;2.9968,3.9828,0;1.6884,3.4162,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;-2.3871,2.8732,0;

Duplicates DB14060_t0;DB14060_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14060_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14060_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14060_t0.sdf

Formula	C₁₃H₁₈N₂O₅S
MW	314.36
InChIKey	KTDZCOWXCWUPEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	4.2462
PSA	113.44
MR	80.3662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.1681
PM7_Total_Energy_ev	-3862.7052
PM7_Electronic_Energy_ev	-27390.62884
PM7_Dipole_Debye	6.72259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	355.83
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.612
PM7_Electronigativity_ev	5.612
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	3.882463510848126
OPENEYE_Name	~{N}-[2-(cyclohexoxy)-4-nitro-phenyl]methanesulfonamide
SMILES	c1cc(cc(c1NS(=O)(=O)C)OC2CCCCC2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C
InChI	1/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
InChI_3D	1S/C13H19N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H,16,17)
AuxInfo	1/0/N:13,7,8,9,10,11,2,1,3,5,12,4,6,14,15,16,17,18,19,20,21/E:(3,4)(5,6)(16,17)(18,19)/CRV:15.5,21.6/rA:39nCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;s8;s9;s10s11;;s4;s5;s15;d15;;;s6s12;s13s14d18d19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.1994,5.7759,0;1.2144,5.6032,0;2.846,5.013,0;.8725,4.6579,0;2.504,4.0677,0;1.5155,3.8854,0;-4.1147,1.3681,0;-2.3856,2.3732,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;-3.2502,1.8707,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.6317,6.0272,0;2.0279,6.2456,0;1.2144,6.1032,0;.7219,5.6895,0;3.2797,4.7642,0;3.1659,5.3973,0;.4395,4.9079,0;.5503,4.2755,0;2.507,3.5677,0;2.9968,3.9828,0;1.6884,3.4162,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;-2.3871,2.8732,0;
Duplicates	DB14060_t0;DB14060_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14060_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14060_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14060_t0.sdf