CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31535 (9529)

Formula C₁₁H₁₇N₃O₃

MW 239.27

InChIKey URJQOOISAKEBKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 0.0806

PSA 56.59

MR 66.785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.75369

PM7_Total_Energy_ev -3023.28257

PM7_Electronic_Energy_ev -20219.40656

PM7_Dipole_Debye 3.17959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 256.2

PM7_COSMO_Volue_cubic_ang 287.21

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.405934059059059

OPENEYE_Name 4-ethoxy-2-methyl-5-morpholino-pyridazin-3-one

SMILES c1c(c(c(=O)n(n1)C)OCC)N2CCOCC2

Canonical_SMILES CCOc1c(cnn(c1=O)C)N1CCOCC1

InChI 1/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3

InChI_3D 1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3

AuxInfo 1/0/N:9,10,11,5,6,7,8,1,2,3,4,12,14,13,15,16,17/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:s1;d2;s3;;;s5;s6;;;s9;d1;s2s5s6;s4s10s12;d4;s7s8;s3s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-3.4662,.994,0;0,3.0102,0;-2.5994,.4952,0;.8674,1.5027,0;0,-1,0;0,2.0102,0;-1.7349,2.0002,0;0,-3.0104,0;-1.7327,-.0036,0;1.3001,.247,0;1.0376,-1.0273,0;1.36,-1.5838,0;-1.36,-1.5838,0;-1.0376,-1.0273,0;1.3597,-2.4149,0;1.0404,-2.9719,0;-1.0404,-2.9719,0;-1.3597,-2.4149,0;-3.2168,1.4274,0;-3.7156,.5606,0;-3.8995,1.2434,0;-.5,3.0102,0;.5,3.0102,0;0,3.5102,0;-2.8488,.0618,0;-2.35,.9286,0;

Duplicates ChEBI31535

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31535.sdf

Formula	C₁₁H₁₇N₃O₃
MW	239.27
InChIKey	URJQOOISAKEBKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	0.0806
PSA	56.59
MR	66.785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.75369
PM7_Total_Energy_ev	-3023.28257
PM7_Electronic_Energy_ev	-20219.40656
PM7_Dipole_Debye	3.17959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	256.2
PM7_COSMO_Volue_cubic_ang	287.21
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.405934059059059
OPENEYE_Name	4-ethoxy-2-methyl-5-morpholino-pyridazin-3-one
SMILES	c1c(c(c(=O)n(n1)C)OCC)N2CCOCC2
Canonical_SMILES	CCOc1c(cnn(c1=O)C)N1CCOCC1
InChI	1/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3
InChI_3D	1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3
AuxInfo	1/0/N:9,10,11,5,6,7,8,1,2,3,4,12,14,13,15,16,17/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:s1;d2;s3;;;s5;s6;;;s9;d1;s2s5s6;s4s10s12;d4;s7s8;s3s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-3.4662,.994,0;0,3.0102,0;-2.5994,.4952,0;.8674,1.5027,0;0,-1,0;0,2.0102,0;-1.7349,2.0002,0;0,-3.0104,0;-1.7327,-.0036,0;1.3001,.247,0;1.0376,-1.0273,0;1.36,-1.5838,0;-1.36,-1.5838,0;-1.0376,-1.0273,0;1.3597,-2.4149,0;1.0404,-2.9719,0;-1.0404,-2.9719,0;-1.3597,-2.4149,0;-3.2168,1.4274,0;-3.7156,.5606,0;-3.8995,1.2434,0;-.5,3.0102,0;.5,3.0102,0;0,3.5102,0;-2.8488,.0618,0;-2.35,.9286,0;
Duplicates	ChEBI31535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31535.sdf