CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17508_t1 (6427)

Formula C₁₀H₆NO₅

MW 220.16

InChIKey TYPRWJJYCBNAQC-GXNBMXLENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 0.6375

PSA 110.62

MR 55.574

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.66345

PM7_Total_Energy_ev -2974.01973

PM7_Electronic_Energy_ev -16051.47481

PM7_Dipole_Debye 11.89345

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.754

PM7_LUMO_Energy_ev 2.16

PM7_COSMO_Area_square_ang 217.61

PM7_COSMO_Volue_cubic_ang 225.91

PM7_Electron_Affinity_ev -2.16

PM7_Ionization_Energy_ev 5.754

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -1.797

PM7_Electronigativity_ev 1.797

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 0.40803752843062924

OPENEYE_Name 7,8-dihydroxy-4-oxo-1~{H}-quinoline-2-carboxylate

SMILES c1cc(c(c2c1c(=O)cc([nH]2)C(=O)[O-])O)O

Canonical_SMILES OC(=O)c1cc(=O)c2c([nH]1)c(O)c(cc2)O

InChI 1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1/fC10H6NO5/h11H/q-1

InChI_3D 1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,9,6,7,5,8,10,11,13,14,15,12,16/E:(15,16)/F:m/E:m/rA:22nCCCCCCCCCCNOOOOO-HHHHHH/rB:d1;;s1;d4;s2;s3s4;s5d6;d3;s9;s5s9;d10;s6;d7;s8;s10;s1;s2;s3;s11;s13;s15;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;-.8675,1.5063,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3588,2.4968,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2998,1.2551,0;.4377,2.7685,0;

Duplicates ChEBI17508_t1;ChEBI58171_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t1.sdf

Formula	C₁₀H₆NO₅
MW	220.16
InChIKey	TYPRWJJYCBNAQC-GXNBMXLENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	0.6375
PSA	110.62
MR	55.574
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.66345
PM7_Total_Energy_ev	-2974.01973
PM7_Electronic_Energy_ev	-16051.47481
PM7_Dipole_Debye	11.89345
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.754
PM7_LUMO_Energy_ev	2.16
PM7_COSMO_Area_square_ang	217.61
PM7_COSMO_Volue_cubic_ang	225.91
PM7_Electron_Affinity_ev	-2.16
PM7_Ionization_Energy_ev	5.754
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-1.797
PM7_Electronigativity_ev	1.797
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	0.40803752843062924
OPENEYE_Name	7,8-dihydroxy-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc(c(c2c1c(=O)cc([nH]2)C(=O)[O-])O)O
Canonical_SMILES	OC(=O)c1cc(=O)c2c([nH]1)c(O)c(cc2)O
InChI	1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1/fC10H6NO5/h11H/q-1
InChI_3D	1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,9,6,7,5,8,10,11,13,14,15,12,16/E:(15,16)/F:m/E:m/rA:22nCCCCCCCCCCNOOOOO-HHHHHH/rB:d1;;s1;d4;s2;s3s4;s5d6;d3;s9;s5s9;d10;s6;d7;s8;s10;s1;s2;s3;s11;s13;s15;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;-.8675,1.5063,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3588,2.4968,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2998,1.2551,0;.4377,2.7685,0;
Duplicates	ChEBI17508_t1;ChEBI58171_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t1.sdf