CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28469_t1 (8231)

Formula C₉H₇N₂O₂

MW 175.17

InChIKey MKYPELPPFSFLGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.1424

PSA 57.72

MR 50.3382

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.88274

PM7_Total_Energy_ev -2159.95521

PM7_Electronic_Energy_ev -11254.25446

PM7_Dipole_Debye 8.13253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.753

PM7_LUMO_Energy_ev 2.63

PM7_COSMO_Area_square_ang 192.26

PM7_COSMO_Volue_cubic_ang 195.82

PM7_Electron_Affinity_ev -2.63

PM7_Ionization_Energy_ev 2.753

PM7_Energy_Gap_ev 5.383

PM7_Global_Hardness_ev 2.6915

PM7_Global_Softness_ev 0.37154003343860303

PM7_Chemical_Potential_ev -0.0615

PM7_Electronigativity_ev 0.0615

PM7_Back_Donation_Energy_ev -0.672875

PM7_Electrophilicity_ev 0.0007026286457365781

OPENEYE_Name ~{N}-oxido-1-oxo-quinolin-4-amine

SMILES c1ccc2c(c1)c(ccn2=O)N[O-]

Canonical_SMILES ONc1ccn(=O)c2c1cccc2

InChI 1/C9H7N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10H/q-1

InChI_3D 1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,11,10,13,12/CRV:11.5,12-1/rA:20nCCCCCCCCCNNOO-HHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;d10;s11;s1;s2;s3;s4;s5;s6;s11;/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;

Duplicates ChEBI28469_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t1.sdf

Formula	C₉H₇N₂O₂
MW	175.17
InChIKey	MKYPELPPFSFLGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.1424
PSA	57.72
MR	50.3382
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.88274
PM7_Total_Energy_ev	-2159.95521
PM7_Electronic_Energy_ev	-11254.25446
PM7_Dipole_Debye	8.13253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.753
PM7_LUMO_Energy_ev	2.63
PM7_COSMO_Area_square_ang	192.26
PM7_COSMO_Volue_cubic_ang	195.82
PM7_Electron_Affinity_ev	-2.63
PM7_Ionization_Energy_ev	2.753
PM7_Energy_Gap_ev	5.383
PM7_Global_Hardness_ev	2.6915
PM7_Global_Softness_ev	0.37154003343860303
PM7_Chemical_Potential_ev	-0.0615
PM7_Electronigativity_ev	0.0615
PM7_Back_Donation_Energy_ev	-0.672875
PM7_Electrophilicity_ev	0.0007026286457365781
OPENEYE_Name	~{N}-oxido-1-oxo-quinolin-4-amine
SMILES	c1ccc2c(c1)c(ccn2=O)N[O-]
Canonical_SMILES	ONc1ccn(=O)c2c1cccc2
InChI	1/C9H7N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10H/q-1
InChI_3D	1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,11,10,13,12/CRV:11.5,12-1/rA:20nCCCCCCCCCNNOO-HHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;d10;s11;s1;s2;s3;s4;s5;s6;s11;/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;
Duplicates	ChEBI28469_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28469_t1.sdf