CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180495_t0 (96317)

Formula C₉H₅N₃O₂

MW 187.16

InChIKey PMYJGTWUVVVOFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

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 1.54

logP 1.53318

PSA 74.98

MR 46.5937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.52839

PM7_Total_Energy_ev -2316.3831

PM7_Electronic_Energy_ev -11947.7606

PM7_Dipole_Debye 3.42257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 204.62

PM7_COSMO_Volue_cubic_ang 207.42

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -5.897

PM7_Electronigativity_ev 5.897

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 4.0211157493061975

OPENEYE_Name 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile

SMILES C(#N)c1c(no[n+]1[O-])c2ccccc2

Canonical_SMILES N#Cc1n(O)onc1c1ccccc1

InChI 1/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H

InChI_3D 1S/C9H6N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5,13H

AuxInfo 1/0/N:2,3,4,5,6,1,8,7,9,10,11,12,13,14/E:(2,3)(4,5)/CRV:12.5/rA:19nCCCCCCCCCNNN+O-OHHHHH/rB:;d2;s2;s3;d4;s1;d5s6;s7s8;t1;d9;d7;s12;s11s12;s2;s3;s4;s5;s6;/rC:.5868,-.8097,0;-2.7742,-2.4331,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;-2.5905,-.7078,0;-1.1882,-1.7294,0;;-1.5903,-.8082,0;-1.0015,0,0;1.1736,-1.6195,0;-1.308,.9518,0;.3118,.9518,0;1.2633,1.2595,0;-.5007,1.5426,0;-3.0686,-2.8373,0;-3.6796,-1.468,0;-1.578,-2.9992,0;-2.7946,-.2513,0;-.6911,-1.7838,0;

Duplicates ChEBI180495_t0;ChEBI180495_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180495_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180495_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180495_t0.sdf

Formula	C₉H₅N₃O₂
MW	187.16
InChIKey	PMYJGTWUVVVOFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
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	1.54
logP	1.53318
PSA	74.98
MR	46.5937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.52839
PM7_Total_Energy_ev	-2316.3831
PM7_Electronic_Energy_ev	-11947.7606
PM7_Dipole_Debye	3.42257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	204.62
PM7_COSMO_Volue_cubic_ang	207.42
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-5.897
PM7_Electronigativity_ev	5.897
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	4.0211157493061975
OPENEYE_Name	2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILES	C(#N)c1c(no[n+]1[O-])c2ccccc2
Canonical_SMILES	N#Cc1n(O)onc1c1ccccc1
InChI	1/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H
InChI_3D	1S/C9H6N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5,13H
AuxInfo	1/0/N:2,3,4,5,6,1,8,7,9,10,11,12,13,14/E:(2,3)(4,5)/CRV:12.5/rA:19nCCCCCCCCCNNN+O-OHHHHH/rB:;d2;s2;s3;d4;s1;d5s6;s7s8;t1;d9;d7;s12;s11s12;s2;s3;s4;s5;s6;/rC:.5868,-.8097,0;-2.7742,-2.4331,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;-2.5905,-.7078,0;-1.1882,-1.7294,0;;-1.5903,-.8082,0;-1.0015,0,0;1.1736,-1.6195,0;-1.308,.9518,0;.3118,.9518,0;1.2633,1.2595,0;-.5007,1.5426,0;-3.0686,-2.8373,0;-3.6796,-1.468,0;-1.578,-2.9992,0;-2.7946,-.2513,0;-.6911,-1.7838,0;
Duplicates	ChEBI180495_t0;ChEBI180495_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180495_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180495_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180495_t0.sdf