CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109851_t0 (10617)

Formula C₅H₆N₂O₃

MW 142.11

InChIKey PMQFLWLYAXYFHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 1.6142

PSA 75.69

MR 33.6765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.53908

PM7_Total_Energy_ev -1949.03369

PM7_Electronic_Energy_ev -8786.17612

PM7_Dipole_Debye 2.49389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.968

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 160.01

PM7_COSMO_Volue_cubic_ang 155.09

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 10.968

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -6.091

PM7_Electronigativity_ev 6.091

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 3.8035965757637893

OPENEYE_Name 3,5-dimethyl-4-nitro-isoxazole

SMILES c1(c(noc1C)C)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1c(C)noc1C

InChI 1/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3

InChI_3D 1S/C5H7N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3,(H,8,9)

AuxInfo 1/0/N:4,5,2,3,1,6,7,8,9,10/E:(8,9)/CRV:7.5/rA:16nCCCCCNN+O-OOHHHHHH/rB:s1;d1;s2;s3;d2;s1;s7;d7;s3s6;s4;s4;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-.5888,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;

Duplicates CHEMBL109851_t0;CHEMBL109851_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109851_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109851_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109851_t0.sdf

Formula	C₅H₆N₂O₃
MW	142.11
InChIKey	PMQFLWLYAXYFHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	1.6142
PSA	75.69
MR	33.6765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.53908
PM7_Total_Energy_ev	-1949.03369
PM7_Electronic_Energy_ev	-8786.17612
PM7_Dipole_Debye	2.49389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.968
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	160.01
PM7_COSMO_Volue_cubic_ang	155.09
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	10.968
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-6.091
PM7_Electronigativity_ev	6.091
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	3.8035965757637893
OPENEYE_Name	3,5-dimethyl-4-nitro-isoxazole
SMILES	c1(c(noc1C)C)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1c(C)noc1C
InChI	1/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
InChI_3D	1S/C5H7N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3,(H,8,9)
AuxInfo	1/0/N:4,5,2,3,1,6,7,8,9,10/E:(8,9)/CRV:7.5/rA:16nCCCCCNN+O-OOHHHHHH/rB:s1;d1;s2;s3;d2;s1;s7;d7;s3s6;s4;s4;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-.5888,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;
Duplicates	CHEMBL109851_t0;CHEMBL109851_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109851_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109851_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109851_t0.sdf