CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193746 (107055)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey GDMRFHZLKNYRRO-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 1.4745

PSA 67.48

MR 66.8541

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.04839

PM7_Total_Energy_ev -2380.30009

PM7_Electronic_Energy_ev -14436.47466

PM7_Dipole_Debye 6.18232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 230.76

PM7_COSMO_Volue_cubic_ang 244.57

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.4040685763888887

OPENEYE_Name (4~{R})-3-(4-aminophenyl)-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

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

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

InChI 1/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,9,10,5,6,8,7,14,13,12,15/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s9;s10;d7;s8s12;s6;d8;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s13;s14;s14;/rC:3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;2.6001,-.5012,0;4.3398,-1.5088,0;1.7348,0,0;0,1.0051,0;;.8674,-.4976,0;-.2562,-1.8392,0;1.7348,1.0051,0;.8674,1.5126,0;5.2051,-2.01,0;-.8675,1.5026,0;3.4654,.5001,0;2.1621,-1.75,0;4.7679,-.253,0;3.4635,-2.505,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;.8674,2.0126,0;5.6385,-1.7606,0;5.2044,-2.51,0;

Duplicates ChEBI193746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193746.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	GDMRFHZLKNYRRO-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	1.4745
PSA	67.48
MR	66.8541
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.04839
PM7_Total_Energy_ev	-2380.30009
PM7_Electronic_Energy_ev	-14436.47466
PM7_Dipole_Debye	6.18232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	230.76
PM7_COSMO_Volue_cubic_ang	244.57
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.4040685763888887
OPENEYE_Name	(4~{R})-3-(4-aminophenyl)-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1cc(ccc1C2=NNC(=O)CC2C)N
Canonical_SMILES	C[C@@H]1CC(=O)NN=C1c1ccc(cc1)N
InChI	1/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,9,10,5,6,8,7,14,13,12,15/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s9;s10;d7;s8s12;s6;d8;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s13;s14;s14;/rC:3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;2.6001,-.5012,0;4.3398,-1.5088,0;1.7348,0,0;0,1.0051,0;;.8674,-.4976,0;-.2562,-1.8392,0;1.7348,1.0051,0;.8674,1.5126,0;5.2051,-2.01,0;-.8675,1.5026,0;3.4654,.5001,0;2.1621,-1.75,0;4.7679,-.253,0;3.4635,-2.505,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;.8674,2.0126,0;5.6385,-1.7606,0;5.2044,-2.51,0;
Duplicates	ChEBI193746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193746.sdf