CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17109_s0_t1 (6143)

Formula C₁₀H₈NO₅

MW 222.18

InChIKey UGUTUAIEISSLNH-LRSNFTEQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.3

logP -0.4371

PSA 107.46

MR 53.0373

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.96411

PM7_Total_Energy_ev -3001.04793

PM7_Electronic_Energy_ev -16698.92126

PM7_Dipole_Debye 14.89123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.719

PM7_LUMO_Energy_ev 1.656

PM7_COSMO_Area_square_ang 222.44

PM7_COSMO_Volue_cubic_ang 235.49

PM7_Electron_Affinity_ev -1.656

PM7_Ionization_Energy_ev 5.719

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -2.0315

PM7_Electronigativity_ev 2.0315

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 0.5595921694915255

OPENEYE_Name (7~{S})-7-hydroxy-4,8-dioxo-1,5,6,7-tetrahydroquinoline-2-carboxylate

SMILES c1c(=O)c2c([nH]c1C(=O)[O-])C(=O)C(CC2)O

Canonical_SMILES O[C@H]1CCc2c(C1=O)[nH]c(cc2=O)C(=O)O

InChI 1/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h3,6,12H,1-2H2,(H,11,13)(H,15,16)/p-1/fC10H8NO5/h11H/q-1

InChI_3D 1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h3,6,12H,1-2H2,(H,11,13)(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:6,7,1,2,4,10,3,5,9,8,11,16,13,15,12,14/E:(15,16)/F:m/E:m/rA:24cCCCCCCCCCCNOOO-OOHHHHHHHH/rB:;s1s2;d1;d2;s2;s6;s4;s5;s7s9;s4s5;d8;d3;s8;d9;s10;s1;s6;s6;s7;s7;s10;s11;s16;/rC:3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;.8707,-.4993,0;;4.3535,1.4968,0;.8707,1.5185,0;0,1.0089,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;.8707,2.5185,0;-1.7228,.7016,0;3.9121,-.2597,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;2.614,2.0125,0;-2.045,1.084,0;

Duplicates ChEBI17109_s0_t1;ChEBI58015_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t1.sdf

Formula	C₁₀H₈NO₅
MW	222.18
InChIKey	UGUTUAIEISSLNH-LRSNFTEQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.3
logP	-0.4371
PSA	107.46
MR	53.0373
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.96411
PM7_Total_Energy_ev	-3001.04793
PM7_Electronic_Energy_ev	-16698.92126
PM7_Dipole_Debye	14.89123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.719
PM7_LUMO_Energy_ev	1.656
PM7_COSMO_Area_square_ang	222.44
PM7_COSMO_Volue_cubic_ang	235.49
PM7_Electron_Affinity_ev	-1.656
PM7_Ionization_Energy_ev	5.719
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-2.0315
PM7_Electronigativity_ev	2.0315
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	0.5595921694915255
OPENEYE_Name	(7~{S})-7-hydroxy-4,8-dioxo-1,5,6,7-tetrahydroquinoline-2-carboxylate
SMILES	c1c(=O)c2c([nH]c1C(=O)[O-])C(=O)C(CC2)O
Canonical_SMILES	O[C@H]1CCc2c(C1=O)[nH]c(cc2=O)C(=O)O
InChI	1/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h3,6,12H,1-2H2,(H,11,13)(H,15,16)/p-1/fC10H8NO5/h11H/q-1
InChI_3D	1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h3,6,12H,1-2H2,(H,11,13)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:6,7,1,2,4,10,3,5,9,8,11,16,13,15,12,14/E:(15,16)/F:m/E:m/rA:24cCCCCCCCCCCNOOO-OOHHHHHHHH/rB:;s1s2;d1;d2;s2;s6;s4;s5;s7s9;s4s5;d8;d3;s8;d9;s10;s1;s6;s6;s7;s7;s10;s11;s16;/rC:3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;.8707,-.4993,0;;4.3535,1.4968,0;.8707,1.5185,0;0,1.0089,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;.8707,2.5185,0;-1.7228,.7016,0;3.9121,-.2597,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;2.614,2.0125,0;-2.045,1.084,0;
Duplicates	ChEBI17109_s0_t1;ChEBI58015_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t1.sdf