CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28469_t0 (8230)

Formula C₉H₈N₂O₂

MW 176.17

InChIKey XGXCMUKDRZHNCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.3163

PSA 55.73

MR 52.2207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.76403

PM7_Total_Energy_ev -2172.63227

PM7_Electronic_Energy_ev -11537.1355

PM7_Dipole_Debye 5.08646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.867

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 194.11

PM7_COSMO_Volue_cubic_ang 197.52

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 7.867

PM7_Energy_Gap_ev 6.798

PM7_Global_Hardness_ev 3.399

PM7_Global_Softness_ev 0.29420417769932333

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -0.84975

PM7_Electrophilicity_ev 2.936602530155928

OPENEYE_Name ~{N}-(1-oxidoquinolin-1-ium-4-yl)hydroxylamine

SMILES c1ccc2c(c1)c(cc[n+]2[O-])NO

Canonical_SMILES ONC1CCN(C2C1CCCC2)O

InChI 1/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H

InChI_3D 1S/C9H18N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h7-10,12-13H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,11,10,13,12/CRV:11.5/rA:21nCCCCCCCCCN+NO-OHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s11;s1;s2;s3;s4;s5;s6;s11;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;2.6154,2.5125,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.1639,-1.7529,0;3.4588,-2.5101,0;

Duplicates ChEBI28469_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t0.sdf

Formula	C₉H₈N₂O₂
MW	176.17
InChIKey	XGXCMUKDRZHNCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.3163
PSA	55.73
MR	52.2207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.76403
PM7_Total_Energy_ev	-2172.63227
PM7_Electronic_Energy_ev	-11537.1355
PM7_Dipole_Debye	5.08646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.867
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	194.11
PM7_COSMO_Volue_cubic_ang	197.52
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	7.867
PM7_Energy_Gap_ev	6.798
PM7_Global_Hardness_ev	3.399
PM7_Global_Softness_ev	0.29420417769932333
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-0.84975
PM7_Electrophilicity_ev	2.936602530155928
OPENEYE_Name	~{N}-(1-oxidoquinolin-1-ium-4-yl)hydroxylamine
SMILES	c1ccc2c(c1)c(cc[n+]2[O-])NO
Canonical_SMILES	ONC1CCN(C2C1CCCC2)O
InChI	1/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H
InChI_3D	1S/C9H18N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h7-10,12-13H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,11,10,13,12/CRV:11.5/rA:21nCCCCCCCCCN+NO-OHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s11;s1;s2;s3;s4;s5;s6;s11;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;2.6154,2.5125,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.1639,-1.7529,0;3.4588,-2.5101,0;
Duplicates	ChEBI28469_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t0.sdf