CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07498_t0 (6949)

Formula C₁₂H₁₁N₃O₅

MW 277.24

InChIKey LQQYZJRCWBRIMW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 2.4667

PSA 125.88

MR 68.1343

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.36348

PM7_Total_Energy_ev -3653.17009

PM7_Electronic_Energy_ev -22167.20555

PM7_Dipole_Debye 3.50531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 290.08

PM7_COSMO_Volue_cubic_ang 304.57

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -6.061

PM7_Electronigativity_ev 6.061

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 4.132252080989876

OPENEYE_Name 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O

Canonical_SMILES OC(=O)CCCc1onc(n1)c1cccc(c1)[N](=O)O

InChI 1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/f/h16H

InChI_3D 1S/C12H12N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)(H,18,19)

AuxInfo 1/1/N:1,12,2,3,10,11,4,5,6,8,9,7,13,14,15,17,20,16,18,19/E:(16,17)(18,19)/F:1,12,2,3,10,11,4,5,6,8,9,7,13,14,15,20,17,16,18,19/E:(18,19)/CRV:15.5/rA:31nCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8;s9;s10s11;s7d8;d7;s6;s15;d9;d15;s8s14;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s20;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-5.1127,2.1863,0;-2.2592,1.2604,0;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;.3579,-3.4583,0;.9459,-4.2671,0;-5.321,3.1644,0;-.6366,-3.563,0;-.5007,1.5426,0;-5.8556,1.5169,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-2.4135,.7848,0;-2.1049,1.736,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-3.3647,1.0935,0;-3.0561,2.0446,0;-6.3312,1.6712,0;

Duplicates DB07498_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t0.sdf

Formula	C₁₂H₁₁N₃O₅
MW	277.24
InChIKey	LQQYZJRCWBRIMW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	2.4667
PSA	125.88
MR	68.1343
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.36348
PM7_Total_Energy_ev	-3653.17009
PM7_Electronic_Energy_ev	-22167.20555
PM7_Dipole_Debye	3.50531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	290.08
PM7_COSMO_Volue_cubic_ang	304.57
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-6.061
PM7_Electronigativity_ev	6.061
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	4.132252080989876
OPENEYE_Name	4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCc1onc(n1)c1cccc(c1)[N](=O)O
InChI	1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/f/h16H
InChI_3D	1S/C12H12N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)(H,18,19)
AuxInfo	1/1/N:1,12,2,3,10,11,4,5,6,8,9,7,13,14,15,17,20,16,18,19/E:(16,17)(18,19)/F:1,12,2,3,10,11,4,5,6,8,9,7,13,14,15,20,17,16,18,19/E:(18,19)/CRV:15.5/rA:31nCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8;s9;s10s11;s7d8;d7;s6;s15;d9;d15;s8s14;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s20;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-5.1127,2.1863,0;-2.2592,1.2604,0;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;.3579,-3.4583,0;.9459,-4.2671,0;-5.321,3.1644,0;-.6366,-3.563,0;-.5007,1.5426,0;-5.8556,1.5169,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-2.4135,.7848,0;-2.1049,1.736,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-3.3647,1.0935,0;-3.0561,2.0446,0;-6.3312,1.6712,0;
Duplicates	DB07498_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t0.sdf