CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07139_t1 (6518)

Formula C₁₃H₁₀NO₄S

MW 276.29

InChIKey IHKCOKRMJRDWAL-WTHOJMOONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.8637

PSA 111.36

MR 74.9288

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.76846

PM7_Total_Energy_ev -3274.7695

PM7_Electronic_Energy_ev -19109.37456

PM7_Dipole_Debye 25.60485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.779

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 287.68

PM7_COSMO_Volue_cubic_ang 306.65

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 4.779

PM7_Energy_Gap_ev 5.146

PM7_Global_Hardness_ev 2.573

PM7_Global_Softness_ev 0.388651379712398

PM7_Chemical_Potential_ev -2.206

PM7_Electronigativity_ev 2.206

PM7_Back_Donation_Energy_ev -0.64325

PM7_Electrophilicity_ev 0.9456735328410416

OPENEYE_Name 3-[5-(3-nitrophenyl)-2-thienyl]propanoate

SMILES c1cc(cc(c1)N(=O)=O)c2ccc(s2)CCC(=O)[O-]

Canonical_SMILES OC(=O)CCc1ccc(s1)c1cccc(c1)N(=O)=O

InChI 1/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)/p-1/fC13H10NO4S/q-1

InChI_3D 1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,5,12,4,13,6,7,8,10,9,11,14,16,18,15,17,19/E:(15,16)(17,18)/F:m/E:m/CRV:14.5/rA:29nCCCCCCCCCCCCCNOOOO-SHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s10;s11s12;s8;d14;d11;d14;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-2.6329,3.5355,0;-3.5846,3.8427,0;4.91,1.2047,0;-1.891,4.206,0;4.377,2.8527,0;.5008,1.5426,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates DB07139_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t1.sdf

Formula	C₁₃H₁₀NO₄S
MW	276.29
InChIKey	IHKCOKRMJRDWAL-WTHOJMOONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.8637
PSA	111.36
MR	74.9288
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.76846
PM7_Total_Energy_ev	-3274.7695
PM7_Electronic_Energy_ev	-19109.37456
PM7_Dipole_Debye	25.60485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.779
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	287.68
PM7_COSMO_Volue_cubic_ang	306.65
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	4.779
PM7_Energy_Gap_ev	5.146
PM7_Global_Hardness_ev	2.573
PM7_Global_Softness_ev	0.388651379712398
PM7_Chemical_Potential_ev	-2.206
PM7_Electronigativity_ev	2.206
PM7_Back_Donation_Energy_ev	-0.64325
PM7_Electrophilicity_ev	0.9456735328410416
OPENEYE_Name	3-[5-(3-nitrophenyl)-2-thienyl]propanoate
SMILES	c1cc(cc(c1)N(=O)=O)c2ccc(s2)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCc1ccc(s1)c1cccc(c1)N(=O)=O
InChI	1/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)/p-1/fC13H10NO4S/q-1
InChI_3D	1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,5,12,4,13,6,7,8,10,9,11,14,16,18,15,17,19/E:(15,16)(17,18)/F:m/E:m/CRV:14.5/rA:29nCCCCCCCCCCCCCNOOOO-SHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s10;s11s12;s8;d14;d11;d14;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-2.6329,3.5355,0;-3.5846,3.8427,0;4.91,1.2047,0;-1.891,4.206,0;4.377,2.8527,0;.5008,1.5426,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	DB07139_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t1.sdf