CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04743_t0 (5071)

Formula C₁₃H₁₂N₂O₅S

MW 308.31

InChIKey HYWYRSMBCFDLJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

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 0.7

logP 4.327

PSA 113.44

MR 78.4692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.22549

PM7_Total_Energy_ev -3780.54986

PM7_Electronic_Energy_ev -25126.07424

PM7_Dipole_Debye 4.98512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -1.656

PM7_COSMO_Area_square_ang 298.89

PM7_COSMO_Volue_cubic_ang 334.21

PM7_Electron_Affinity_ev 1.656

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -5.759

PM7_Electronigativity_ev 5.759

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 4.041686692663904

OPENEYE_Name ~{N}-(4-nitro-2-phenoxy-phenyl)methanesulfonamide

SMILES c1ccc(cc1)Oc2cc(ccc2NS(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C

InChI 1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

InChI_3D 1S/C13H13N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,16,17)

AuxInfo 1/0/N:13,1,2,3,6,7,5,4,8,10,11,9,12,14,15,16,17,18,19,20,21/E:(3,4)(5,6)(16,17)(18,19)/CRV:15.5,21.6/rA:33nCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;;s9;s10;s15;d15;;;s11s12;s13s14d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,3.763,0;.872,5.2655,0;2.61,4.2656,0;0,2.0104,0;.866,4.2604,0;-.6351,8.145,0;-.641,6.145,0;3.4767,3.7668,0;3.4782,2.7668,0;4.342,4.2681,0;-1.638,7.1479,0;.3619,7.142,0;0,3.7604,0;-.638,7.145,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.263,0;-.1351,8.1435,0;-1.1351,8.1465,0;-.6336,8.645,0;-1.0747,5.8963,0;

Duplicates DB04743_t0;DB04743_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04743_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04743_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04743_t0.sdf

Formula	C₁₃H₁₂N₂O₅S
MW	308.31
InChIKey	HYWYRSMBCFDLJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
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	0.7
logP	4.327
PSA	113.44
MR	78.4692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.22549
PM7_Total_Energy_ev	-3780.54986
PM7_Electronic_Energy_ev	-25126.07424
PM7_Dipole_Debye	4.98512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-1.656
PM7_COSMO_Area_square_ang	298.89
PM7_COSMO_Volue_cubic_ang	334.21
PM7_Electron_Affinity_ev	1.656
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-5.759
PM7_Electronigativity_ev	5.759
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	4.041686692663904
OPENEYE_Name	~{N}-(4-nitro-2-phenoxy-phenyl)methanesulfonamide
SMILES	c1ccc(cc1)Oc2cc(ccc2NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C
InChI	1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChI_3D	1S/C13H13N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,16,17)
AuxInfo	1/0/N:13,1,2,3,6,7,5,4,8,10,11,9,12,14,15,16,17,18,19,20,21/E:(3,4)(5,6)(16,17)(18,19)/CRV:15.5,21.6/rA:33nCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;;s9;s10;s15;d15;;;s11s12;s13s14d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,3.763,0;.872,5.2655,0;2.61,4.2656,0;0,2.0104,0;.866,4.2604,0;-.6351,8.145,0;-.641,6.145,0;3.4767,3.7668,0;3.4782,2.7668,0;4.342,4.2681,0;-1.638,7.1479,0;.3619,7.142,0;0,3.7604,0;-.638,7.145,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.263,0;-.1351,8.1435,0;-1.1351,8.1465,0;-.6336,8.645,0;-1.0747,5.8963,0;
Duplicates	DB04743_t0;DB04743_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04743_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04743_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04743_t0.sdf