CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07139_t0 (6517)

Formula C₁₃H₁₁NO₄S

MW 277.29

InChIKey IHKCOKRMJRDWAL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.7551

PSA 115.2

MR 73.3483

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.96056

PM7_Total_Energy_ev -3286.62821

PM7_Electronic_Energy_ev -19418.0029

PM7_Dipole_Debye 4.50104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 289.93

PM7_COSMO_Volue_cubic_ang 308.77

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 3.726570650829003

OPENEYE_Name 3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid

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)/f/h15H

InChI_3D 1S/C13H12NO4S/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)(H,17,18)

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:1,2,3,5,12,4,13,6,7,8,10,9,11,14,18,16,15,17,19/E:(17,18)/CRV:14.5/rA:30nCCCCCCCCCCCCCN+O-OOOSHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s10;s11s12;s8;s14;d11;d14;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s18;/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;4.8528,3.0065,0;

Duplicates DB07139_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t0.sdf

Formula	C₁₃H₁₁NO₄S
MW	277.29
InChIKey	IHKCOKRMJRDWAL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.7551
PSA	115.2
MR	73.3483
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.96056
PM7_Total_Energy_ev	-3286.62821
PM7_Electronic_Energy_ev	-19418.0029
PM7_Dipole_Debye	4.50104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	289.93
PM7_COSMO_Volue_cubic_ang	308.77
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	3.726570650829003
OPENEYE_Name	3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid
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)/f/h15H
InChI_3D	1S/C13H12NO4S/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)(H,17,18)
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:1,2,3,5,12,4,13,6,7,8,10,9,11,14,18,16,15,17,19/E:(17,18)/CRV:14.5/rA:30nCCCCCCCCCCCCCN+O-OOOSHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s10;s11s12;s8;s14;d11;d14;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s18;/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;4.8528,3.0065,0;
Duplicates	DB07139_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07139_t0.sdf