CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50842 (14553)

Formula C₁₂H₉ClF₃N₃O

MW 303.68

InChIKey NVGOPFQZYCNLDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.0194

PSA 46.92

MR 69.1517

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.87954

PM7_Total_Energy_ev -4112.39458

PM7_Electronic_Energy_ev -23758.30035

PM7_Dipole_Debye 9.65216

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 288.62

PM7_COSMO_Volue_cubic_ang 310.54

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.3715614236154132

OPENEYE_Name 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

SMILES c1cc(cc(c1)n2c(=O)c(c(cn2)NC)Cl)C(F)(F)F

Canonical_SMILES CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F

InChI 1/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

InChI_3D 1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

AuxInfo 1/0/N:11,1,2,3,4,7,5,6,8,9,10,12,20,17,18,19,15,13,14,16/E:(14,15,16)/rA:29nCCCCCCCCCCCCNNNOFFFClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d8;s9;;s5;d7;s6s10s13;s8s11;d10;s12;s12;s12;s9;s1;s2;s3;s4;s7;s11;s11;s11;s15;/rC:.8675,4.5231,0;0,5.0206,0;.8675,3.5179,0;-.8675,3.5179,0;-.8675,4.5231,0;0,3.0102,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;.866,-1.5,0;-1.7328,5.0244,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;-2.2341,4.1591,0;-1.2315,5.8897,0;-2.5981,5.5256,0;-1.7327,-.0036,0;1.3001,4.7737,0;0,5.5206,0;1.3012,3.2692,0;-1.3012,3.2692,0;1.3001,.247,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.433,-1.25,0;

Duplicates ChEBI50842

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50842.sdf

Formula	C₁₂H₉ClF₃N₃O
MW	303.68
InChIKey	NVGOPFQZYCNLDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.0194
PSA	46.92
MR	69.1517
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.87954
PM7_Total_Energy_ev	-4112.39458
PM7_Electronic_Energy_ev	-23758.30035
PM7_Dipole_Debye	9.65216
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	288.62
PM7_COSMO_Volue_cubic_ang	310.54
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.3715614236154132
OPENEYE_Name	4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILES	c1cc(cc(c1)n2c(=O)c(c(cn2)NC)Cl)C(F)(F)F
Canonical_SMILES	CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
InChI	1/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
InChI_3D	1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
AuxInfo	1/0/N:11,1,2,3,4,7,5,6,8,9,10,12,20,17,18,19,15,13,14,16/E:(14,15,16)/rA:29nCCCCCCCCCCCCNNNOFFFClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d8;s9;;s5;d7;s6s10s13;s8s11;d10;s12;s12;s12;s9;s1;s2;s3;s4;s7;s11;s11;s11;s15;/rC:.8675,4.5231,0;0,5.0206,0;.8675,3.5179,0;-.8675,3.5179,0;-.8675,4.5231,0;0,3.0102,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;.866,-1.5,0;-1.7328,5.0244,0;.8674,1.5027,0;0,2.0102,0;0,-1,0;-1.7349,2.0002,0;-2.2341,4.1591,0;-1.2315,5.8897,0;-2.5981,5.5256,0;-1.7327,-.0036,0;1.3001,4.7737,0;0,5.5206,0;1.3012,3.2692,0;-1.3012,3.2692,0;1.3001,.247,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.433,-1.25,0;
Duplicates	ChEBI50842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50842.sdf