CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17147 (6175)

Formula C₁₀H₈ClN₃O₃

MW 253.64

InChIKey NGWWIKMKDDRAOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.4605

PSA 101.37

MR 63.2944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.30507

PM7_Total_Energy_ev -3046.12678

PM7_Electronic_Energy_ev -17909.48518

PM7_Dipole_Debye 4.20927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 244

PM7_COSMO_Volue_cubic_ang 259.98

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.976124766587825

OPENEYE_Name 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3-one

SMILES c1cc(c(c(c1)O)O)n2c(=O)c(c(cn2)N)Cl

Canonical_SMILES Nc1cnn(c(=O)c1Cl)c1cccc(c1O)O

InChI 1/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2

InChI_3D 1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2

AuxInfo 1/0/N:1,2,3,7,8,4,5,9,6,10,17,13,11,12,15,16,14/rA:25nCCCCCCCCCCNNNOOOClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;d7;s4s10s11;s8;d10;s5;s6;s9;s1;s2;s3;s7;s13;s13;s15;s16;/rC:-.8721,4.5103,0;-.872,3.5102,0;-.0089,5.0153,0;0,3.0102,0;.8631,4.5153,0;.872,3.5102,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;1.7261,5.0204,0;1.7395,3.0128,0;-1.7327,-.0036,0;-1.3058,4.759,0;-1.3046,3.2596,0;-.0111,5.5153,0;1.3001,.247,0;.433,-1.25,0;-.433,-1.25,0;2.1606,4.773,0;1.7409,2.5128,0;

Duplicates ChEBI17147

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17147.sdf

Formula	C₁₀H₈ClN₃O₃
MW	253.64
InChIKey	NGWWIKMKDDRAOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.4605
PSA	101.37
MR	63.2944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.30507
PM7_Total_Energy_ev	-3046.12678
PM7_Electronic_Energy_ev	-17909.48518
PM7_Dipole_Debye	4.20927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	244
PM7_COSMO_Volue_cubic_ang	259.98
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.976124766587825
OPENEYE_Name	5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3-one
SMILES	c1cc(c(c(c1)O)O)n2c(=O)c(c(cn2)N)Cl
Canonical_SMILES	Nc1cnn(c(=O)c1Cl)c1cccc(c1O)O
InChI	1/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2
InChI_3D	1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2
AuxInfo	1/0/N:1,2,3,7,8,4,5,9,6,10,17,13,11,12,15,16,14/rA:25nCCCCCCCCCCNNNOOOClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;d7;s4s10s11;s8;d10;s5;s6;s9;s1;s2;s3;s7;s13;s13;s15;s16;/rC:-.8721,4.5103,0;-.872,3.5102,0;-.0089,5.0153,0;0,3.0102,0;.8631,4.5153,0;.872,3.5102,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;1.7261,5.0204,0;1.7395,3.0128,0;-1.7327,-.0036,0;-1.3058,4.759,0;-1.3046,3.2596,0;-.0111,5.5153,0;1.3001,.247,0;.433,-1.25,0;-.433,-1.25,0;2.1606,4.773,0;1.7409,2.5128,0;
Duplicates	ChEBI17147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17147.sdf