CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194679 (107855)

Formula C₁₂H₁₁ClN₂O

MW 234.68

InChIKey JCDUVAYRRREIDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.2534

PSA 34.89

MR 64.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.01751

PM7_Total_Energy_ev -2556.07611

PM7_Electronic_Energy_ev -15446.85046

PM7_Dipole_Debye 4.3347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 253.91

PM7_COSMO_Volue_cubic_ang 271.72

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 3.012744293290293

OPENEYE_Name 2-[(4-chlorophenyl)methyl]-6-methyl-pyridazin-3-one

SMILES c1cc(ccc1Cn2c(=O)ccc(n2)C)Cl

Canonical_SMILES Clc1ccc(cc1)Cn1nc(C)ccc1=O

InChI 1/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3

InChI_3D 1S/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3

AuxInfo 1/0/N:11,7,1,2,3,4,8,12,9,5,6,10,16,13,14,15/E:(3,4)(5,6)/rA:27nCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s9;s5;d9;s10s12s13;d10;s6;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;/rC:-.8675,4.5077,0;.8675,4.5077,0;-.8675,5.5129,0;.8675,5.5129,0;0,4.0102,0;0,6.0206,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7327,-.0036,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,7.0206,0;-1.3001,4.2571,0;1.3002,4.2571,0;-1.3012,5.7616,0;1.3012,5.7616,0;0,-.5,0;-1.3001,.247,0;1.9833,.4291,0;2.1654,-.2542,0;1.4821,-.4363,0;.5,3.0102,0;-.5,3.0102,0;

Duplicates ChEBI194679

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194679.sdf

Formula	C₁₂H₁₁ClN₂O
MW	234.68
InChIKey	JCDUVAYRRREIDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.2534
PSA	34.89
MR	64.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.01751
PM7_Total_Energy_ev	-2556.07611
PM7_Electronic_Energy_ev	-15446.85046
PM7_Dipole_Debye	4.3347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	253.91
PM7_COSMO_Volue_cubic_ang	271.72
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	3.012744293290293
OPENEYE_Name	2-[(4-chlorophenyl)methyl]-6-methyl-pyridazin-3-one
SMILES	c1cc(ccc1Cn2c(=O)ccc(n2)C)Cl
Canonical_SMILES	Clc1ccc(cc1)Cn1nc(C)ccc1=O
InChI	1/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3
InChI_3D	1S/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3
AuxInfo	1/0/N:11,7,1,2,3,4,8,12,9,5,6,10,16,13,14,15/E:(3,4)(5,6)/rA:27nCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s9;s5;d9;s10s12s13;d10;s6;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;/rC:-.8675,4.5077,0;.8675,4.5077,0;-.8675,5.5129,0;.8675,5.5129,0;0,4.0102,0;0,6.0206,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7327,-.0036,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,7.0206,0;-1.3001,4.2571,0;1.3002,4.2571,0;-1.3012,5.7616,0;1.3012,5.7616,0;0,-.5,0;-1.3001,.247,0;1.9833,.4291,0;2.1654,-.2542,0;1.4821,-.4363,0;.5,3.0102,0;-.5,3.0102,0;
Duplicates	ChEBI194679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194679.sdf