CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17881_t0 (6695)

Formula C₁₀H₈ClN₃O₅

MW 285.64

InChIKey RXGRVLKXOCEHND-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.783

PSA 135.51

MR 66.0255

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.03113

PM7_Total_Energy_ev -3636.25331

PM7_Electronic_Energy_ev -20815.97273

PM7_Dipole_Debye 8.8733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -1.937

PM7_COSMO_Area_square_ang 279.42

PM7_COSMO_Volue_cubic_ang 289.65

PM7_Electron_Affinity_ev 1.937

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.7735

PM7_Electronigativity_ev 5.7735

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 4.344233318128502

OPENEYE_Name (2~{E},4~{Z})-6-(4-amino-5-chloro-6-oxo-pyridazin-1-yl)-5-hydroxy-6-oxo-hexa-2,4-dienoic acid

SMILES c1c(c(c(=O)n(n1)C(=O)C(=CC=CC(=O)O)O)Cl)N

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

InChI 1/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/f/h16H

InChI_3D 1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-

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:5,7,6,1,2,8,10,3,9,4,19,13,11,12,17,18,16,15,14/rA:27nCCCCCCCCCCNNNOOOOOClHHHHHHHH/rB:s1;d2;s3;;w5;s5;w7;s8;s6;d1;s4s9s11;s2;d4;d9;d10;s8;s10;s3;s1;s5;s6;s7;s13;s13;s17;s18;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;2.5981,3.5102,0;3.4641,3.0102,0;1.7321,3.0102,0;.866,3.5102,0;0,3.0102,0;4.3301,3.5102,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;-.866,3.5102,0;4.3301,4.5102,0;.866,4.5102,0;5.1962,3.0102,0;-1.7327,-.0036,0;1.3001,.247,0;2.5981,4.0102,0;3.4641,2.5102,0;1.7321,2.5102,0;.433,-1.25,0;-.433,-1.25,0;.433,4.7602,0;5.6292,3.2602,0;

Duplicates ChEBI17881_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t0.sdf

Formula	C₁₀H₈ClN₃O₅
MW	285.64
InChIKey	RXGRVLKXOCEHND-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.783
PSA	135.51
MR	66.0255
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.03113
PM7_Total_Energy_ev	-3636.25331
PM7_Electronic_Energy_ev	-20815.97273
PM7_Dipole_Debye	8.8733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-1.937
PM7_COSMO_Area_square_ang	279.42
PM7_COSMO_Volue_cubic_ang	289.65
PM7_Electron_Affinity_ev	1.937
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.7735
PM7_Electronigativity_ev	5.7735
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	4.344233318128502
OPENEYE_Name	(2~{E},4~{Z})-6-(4-amino-5-chloro-6-oxo-pyridazin-1-yl)-5-hydroxy-6-oxo-hexa-2,4-dienoic acid
SMILES	c1c(c(c(=O)n(n1)C(=O)C(=CC=CC(=O)O)O)Cl)N
Canonical_SMILES	OC(=O)/C=C/C=C(/C(=O)n1ncc(c(c1=O)Cl)N)O
InChI	1/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/f/h16H
InChI_3D	1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-
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:5,7,6,1,2,8,10,3,9,4,19,13,11,12,17,18,16,15,14/rA:27nCCCCCCCCCCNNNOOOOOClHHHHHHHH/rB:s1;d2;s3;;w5;s5;w7;s8;s6;d1;s4s9s11;s2;d4;d9;d10;s8;s10;s3;s1;s5;s6;s7;s13;s13;s17;s18;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;2.5981,3.5102,0;3.4641,3.0102,0;1.7321,3.0102,0;.866,3.5102,0;0,3.0102,0;4.3301,3.5102,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;-.866,3.5102,0;4.3301,4.5102,0;.866,4.5102,0;5.1962,3.0102,0;-1.7327,-.0036,0;1.3001,.247,0;2.5981,4.0102,0;3.4641,2.5102,0;1.7321,2.5102,0;.433,-1.25,0;-.433,-1.25,0;.433,4.7602,0;5.6292,3.2602,0;
Duplicates	ChEBI17881_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17881_t0.sdf