CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191302_s0_p7 (2533606)

Formula C₁₂H₁₆N₅O

MW 246.29

InChIKey ZPTOUZWBIHJULT-UQPILBGCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.7037

PSA 105.53

MR 79.0162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.22024

PM7_Total_Energy_ev -2909.35929

PM7_Electronic_Energy_ev -19148.99107

PM7_Dipole_Debye 22.74808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.598

PM7_LUMO_Energy_ev -4.696

PM7_COSMO_Area_square_ang 272.29

PM7_COSMO_Volue_cubic_ang 292.09

PM7_Electron_Affinity_ev 4.696

PM7_Ionization_Energy_ev 11.598

PM7_Energy_Gap_ev 6.902

PM7_Global_Hardness_ev 3.451

PM7_Global_Softness_ev 0.28977108084613157

PM7_Chemical_Potential_ev -8.147

PM7_Electronigativity_ev 8.147

PM7_Back_Donation_Energy_ev -0.86275

PM7_Electrophilicity_ev 9.616576209794262

OPENEYE_Name [amino-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]anilino]methylene]ammonium

SMILES c1cc(ccc1C2=NNC(=O)CC2C)NC(=[NH2+])N

Canonical_SMILES C[C@@H]1CC(=O)NN=C1c1ccc(cc1)NC(=[NH2])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)/p+1/fC12H16N5O/h15-16H,13-14H2/q+1

InChI_3D 1S/C12H16N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7,15H,6,13-14H2,1H3,(H,16,18)/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:m/rA:34cCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s7s10;s11;d7;d9;s8s13;s9;s6s9;d8;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s14;s15;s16;s16;s17;s14;/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;3.9044,-3.2582,0;.8674,2.0126,0;6.0684,-4.0112,0;6.5024,-3.2618,0;5.6385,-1.7606,0;4.3363,-4.0088,0;

Duplicates CHEMBL5191302_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p7.sdf

Formula	C₁₂H₁₆N₅O
MW	246.29
InChIKey	ZPTOUZWBIHJULT-UQPILBGCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.7037
PSA	105.53
MR	79.0162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.22024
PM7_Total_Energy_ev	-2909.35929
PM7_Electronic_Energy_ev	-19148.99107
PM7_Dipole_Debye	22.74808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.598
PM7_LUMO_Energy_ev	-4.696
PM7_COSMO_Area_square_ang	272.29
PM7_COSMO_Volue_cubic_ang	292.09
PM7_Electron_Affinity_ev	4.696
PM7_Ionization_Energy_ev	11.598
PM7_Energy_Gap_ev	6.902
PM7_Global_Hardness_ev	3.451
PM7_Global_Softness_ev	0.28977108084613157
PM7_Chemical_Potential_ev	-8.147
PM7_Electronigativity_ev	8.147
PM7_Back_Donation_Energy_ev	-0.86275
PM7_Electrophilicity_ev	9.616576209794262
OPENEYE_Name	[amino-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]anilino]methylene]ammonium
SMILES	c1cc(ccc1C2=NNC(=O)CC2C)NC(=[NH2+])N
Canonical_SMILES	C[C@@H]1CC(=O)NN=C1c1ccc(cc1)NC(=[NH2])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)/p+1/fC12H16N5O/h15-16H,13-14H2/q+1
InChI_3D	1S/C12H16N5O/c1-7-6-10(18)16-17-11(7)8-2-4-9(5-3-8)15-12(13)14/h2-5,7,15H,6,13-14H2,1H3,(H,16,18)/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:m/rA:34cCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s7s10;s11;d7;d9;s8s13;s9;s6s9;d8;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s14;s15;s16;s16;s17;s14;/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;3.9044,-3.2582,0;.8674,2.0126,0;6.0684,-4.0112,0;6.5024,-3.2618,0;5.6385,-1.7606,0;4.3363,-4.0088,0;
Duplicates	CHEMBL5191302_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191302_s0_p7.sdf