CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17881_t1 (6696)

Formula C₁₀H₇ClN₃O₅

MW 284.64

InChIKey GJNIKYFIRAFAIY-NPBPIOELNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.3003

PSA 132.35

MR 65.1277

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.54124

PM7_Total_Energy_ev -3625.63425

PM7_Electronic_Energy_ev -22213.8045

PM7_Dipole_Debye 4.61838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.935

PM7_LUMO_Energy_ev 1.481

PM7_COSMO_Area_square_ang 253.64

PM7_COSMO_Volue_cubic_ang 293.38

PM7_Electron_Affinity_ev -1.481

PM7_Ionization_Energy_ev 5.935

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -2.227

PM7_Electronigativity_ev 2.227

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 0.6687606526429342

OPENEYE_Name (~{E})-6-(4-amino-5-chloro-6-oxo-pyridazin-1-yl)-5,6-dioxo-hex-3-enoate

SMILES c1c(c(c(=O)n(n1)C(=O)C(=O)C=CCC(=O)[O-])Cl)N

Canonical_SMILES OC(=O)C/C=C/C(=O)C(=O)n1ncc(c(c1=O)Cl)N

InChI 1/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-2,4H,3,12H2,(H,16,17)/p-1/fC10H7ClN3O5/q-1

InChI_3D 1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-2,4H,3,12H2,(H,16,17)/b2-1+

AuxInfo 1/1/N:5,7,6,1,2,8,10,3,9,4,19,13,11,12,17,16,18,15,14/E:(16,17)/F:m/E:m/rA:26nCCCCCCCCCCNNNOOOOO-ClHHHHHHH/rB:s1;d2;s3;;s5;w5;s7;s8;s6;d1;s4s9s11;s2;d4;d9;d10;d8;s10;s3;s1;s5;s6;s6;s7;s13;s13;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;-1.7321,5.0102,0;-1.7321,6.0102,0;-.866,4.5102,0;-.866,3.5102,0;0,3.0102,0;-1.7321,7.0102,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;.866,3.5102,0;-.866,7.5102,0;-1.7321,3.0102,0;-2.5981,7.5102,0;-1.7327,-.0036,0;1.3001,.247,0;-2.1651,4.7602,0;-2.2321,6.0102,0;-1.2321,6.0102,0;-.433,4.7602,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI17881_t1;ChEBI58308_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t1.sdf

Formula	C₁₀H₇ClN₃O₅
MW	284.64
InChIKey	GJNIKYFIRAFAIY-NPBPIOELNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.3003
PSA	132.35
MR	65.1277
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.54124
PM7_Total_Energy_ev	-3625.63425
PM7_Electronic_Energy_ev	-22213.8045
PM7_Dipole_Debye	4.61838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.935
PM7_LUMO_Energy_ev	1.481
PM7_COSMO_Area_square_ang	253.64
PM7_COSMO_Volue_cubic_ang	293.38
PM7_Electron_Affinity_ev	-1.481
PM7_Ionization_Energy_ev	5.935
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-2.227
PM7_Electronigativity_ev	2.227
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	0.6687606526429342
OPENEYE_Name	(~{E})-6-(4-amino-5-chloro-6-oxo-pyridazin-1-yl)-5,6-dioxo-hex-3-enoate
SMILES	c1c(c(c(=O)n(n1)C(=O)C(=O)C=CCC(=O)[O-])Cl)N
Canonical_SMILES	OC(=O)C/C=C/C(=O)C(=O)n1ncc(c(c1=O)Cl)N
InChI	1/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-2,4H,3,12H2,(H,16,17)/p-1/fC10H7ClN3O5/q-1
InChI_3D	1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-2,4H,3,12H2,(H,16,17)/b2-1+
AuxInfo	1/1/N:5,7,6,1,2,8,10,3,9,4,19,13,11,12,17,16,18,15,14/E:(16,17)/F:m/E:m/rA:26nCCCCCCCCCCNNNOOOOO-ClHHHHHHH/rB:s1;d2;s3;;s5;w5;s7;s8;s6;d1;s4s9s11;s2;d4;d9;d10;d8;s10;s3;s1;s5;s6;s6;s7;s13;s13;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;-1.7321,5.0102,0;-1.7321,6.0102,0;-.866,4.5102,0;-.866,3.5102,0;0,3.0102,0;-1.7321,7.0102,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;.866,3.5102,0;-.866,7.5102,0;-1.7321,3.0102,0;-2.5981,7.5102,0;-1.7327,-.0036,0;1.3001,.247,0;-2.1651,4.7602,0;-2.2321,6.0102,0;-1.2321,6.0102,0;-.433,4.7602,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI17881_t1;ChEBI58308_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t1.sdf