CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178014 (94211)

Formula C₁₃H₁₅N₃O₂

MW 245.28

InChIKey GDZXNMWZXLDEKG-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.3425

PSA 70.56

MR 76.7624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.7722

PM7_Total_Energy_ev -2948.65526

PM7_Electronic_Energy_ev -18825.47453

PM7_Dipole_Debye 7.21274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 273.6

PM7_COSMO_Volue_cubic_ang 292.34

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.812804054054054

OPENEYE_Name ~{N}-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]phenyl]acetamide

SMILES c1cc(ccc1C2=NNC(=O)CC2C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C1=NNC(=O)C[C@H]1C

InChI 1/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/f/h14-15H

InChI_3D 1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1

AuxInfo 1/1/N:13,12,1,2,3,4,10,11,9,5,6,8,7,16,15,14,18,17/E:(3,4)(5,6)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s7s10;s9;s11;d7;s8s14;s6s9;d8;d9;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:2.5958,-1.5012,0;3.4654,.0001,0;3.4657,-2.005,0;4.3353,-.5037,0;2.6001,-.5012,0;4.3398,-1.5088,0;1.7348,0,0;0,1.0051,0;6.0718,-1.5112,0;;.8674,-.4976,0;6.9372,-2.0124,0;-.2562,-1.8392,0;1.7348,1.0051,0;.8674,1.5126,0;5.2051,-2.01,0;-.8675,1.5026,0;6.0732,-.5112,0;2.1621,-1.75,0;3.4654,.5001,0;3.4635,-2.505,0;4.7679,-.253,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;6.6866,-2.4451,0;7.1878,-1.5797,0;7.3698,-2.263,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;.8674,2.0126,0;5.2044,-2.51,0;

Duplicates ChEBI178014

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178014.sdf

Formula	C₁₃H₁₅N₃O₂
MW	245.28
InChIKey	GDZXNMWZXLDEKG-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.3425
PSA	70.56
MR	76.7624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.7722
PM7_Total_Energy_ev	-2948.65526
PM7_Electronic_Energy_ev	-18825.47453
PM7_Dipole_Debye	7.21274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	273.6
PM7_COSMO_Volue_cubic_ang	292.34
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.812804054054054
OPENEYE_Name	~{N}-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]phenyl]acetamide
SMILES	c1cc(ccc1C2=NNC(=O)CC2C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C1=NNC(=O)C[C@H]1C
InChI	1/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/f/h14-15H
InChI_3D	1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1
AuxInfo	1/1/N:13,12,1,2,3,4,10,11,9,5,6,8,7,16,15,14,18,17/E:(3,4)(5,6)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s7s10;s9;s11;d7;s8s14;s6s9;d8;d9;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:2.5958,-1.5012,0;3.4654,.0001,0;3.4657,-2.005,0;4.3353,-.5037,0;2.6001,-.5012,0;4.3398,-1.5088,0;1.7348,0,0;0,1.0051,0;6.0718,-1.5112,0;;.8674,-.4976,0;6.9372,-2.0124,0;-.2562,-1.8392,0;1.7348,1.0051,0;.8674,1.5126,0;5.2051,-2.01,0;-.8675,1.5026,0;6.0732,-.5112,0;2.1621,-1.75,0;3.4654,.5001,0;3.4635,-2.505,0;4.7679,-.253,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;6.6866,-2.4451,0;7.1878,-1.5797,0;7.3698,-2.263,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;.8674,2.0126,0;5.2044,-2.51,0;
Duplicates	ChEBI178014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178014.sdf