CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191302_s0_p0 (2533605)

Formula C₁₂H₁₅N₅O

MW 245.28

InChIKey ZPTOUZWBIHJULT-KNKLGGDFNA-N

Entry_Date 2023-09-01

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 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.4895

PSA 103.36

MR 78.0535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.24643

PM7_Total_Energy_ev -2901.80457

PM7_Electronic_Energy_ev -18852.11643

PM7_Dipole_Debye 4.23937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 270.77

PM7_COSMO_Volue_cubic_ang 290.45

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.9047212707867955

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

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

Canonical_SMILES C[C@@H]1CC(=O)NN=C1c1ccc(cc1)NC(=N)N

InChI 1/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15)/f/h13,15-16H,14H2

InChI_3D 1S/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15)/t7-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,10,11,5,6,8,7,9,14,16,17,15,13,18/E:(2,3)(4,5)(13,14)/F:m/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s7s10;s11;d7;w9;s8s13;s9;s6s9;d8;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s14;s15;s16;s16;s17;/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;5.2037,-3.01,0;;.8674,-.4976,0;-.2562,-1.8392,0;1.7348,1.0051,0;4.337,-3.5088,0;.8674,1.5126,0;6.0691,-3.5112,0;5.2051,-2.01,0;-.8675,1.5026,0;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;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;4.3363,-4.0088,0;.8674,2.0126,0;6.0684,-4.0112,0;6.5024,-3.2618,0;5.6385,-1.7606,0;

Duplicates CHEMBL5191302_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p0.sdf

Formula	C₁₂H₁₅N₅O
MW	245.28
InChIKey	ZPTOUZWBIHJULT-KNKLGGDFNA-N
Entry_Date	2023-09-01
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	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.4895
PSA	103.36
MR	78.0535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.24643
PM7_Total_Energy_ev	-2901.80457
PM7_Electronic_Energy_ev	-18852.11643
PM7_Dipole_Debye	4.23937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	270.77
PM7_COSMO_Volue_cubic_ang	290.45
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.9047212707867955
OPENEYE_Name	1-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]phenyl]guanidine
SMILES	c1cc(ccc1C2=NNC(=O)CC2C)NC(=N)N
Canonical_SMILES	C[C@@H]1CC(=O)NN=C1c1ccc(cc1)NC(=N)N
InChI	1/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15)/f/h13,15-16H,14H2
InChI_3D	1S/C12H15N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7H,6H2,1H3,(H,16,18)(H4,13,14,15)/t7-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,10,11,5,6,8,7,9,14,16,17,15,13,18/E:(2,3)(4,5)(13,14)/F:m/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s7s10;s11;d7;w9;s8s13;s9;s6s9;d8;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s14;s15;s16;s16;s17;/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;5.2037,-3.01,0;;.8674,-.4976,0;-.2562,-1.8392,0;1.7348,1.0051,0;4.337,-3.5088,0;.8674,1.5126,0;6.0691,-3.5112,0;5.2051,-2.01,0;-.8675,1.5026,0;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;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;4.3363,-4.0088,0;.8674,2.0126,0;6.0684,-4.0112,0;6.5024,-3.2618,0;5.6385,-1.7606,0;
Duplicates	CHEMBL5191302_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p0.sdf