CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34935 (11366)

Formula C₁₂H₁₁Cl₂NO

MW 256.13

InChIKey PHNUZKMIPFFYSO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.5259

PSA 29.1

MR 66.8862

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.60768

PM7_Total_Energy_ev -2636.62095

PM7_Electronic_Energy_ev -15659.15956

PM7_Dipole_Debye 3.25166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.073

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 274.83

PM7_COSMO_Volue_cubic_ang 294.8

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 10.073

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 3.49328376869837

OPENEYE_Name 3,5-dichloro-~{N}-(1,1-dimethylprop-2-ynyl)benzamide

SMILES C#CC(C)(C)NC(=O)c1cc(cc(c1)Cl)Cl

Canonical_SMILES C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C

InChI 1/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

AuxInfo 1/1/N:1,10,11,2,3,4,5,6,7,8,9,12,15,16,13,14/E:(2,3)(5,6)(9,10)(13,14)/F:m/E:m/rA:27nCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:t1;;;;d3s4;s3d5;d4s5;s6;;;s2s10s11;s9s12;d9;s7;s8;s1;s3;s4;s5;s10;s10;s10;s11;s11;s11;s13;/rC:-4.3272,-2.5075,0;-3.4619,-2.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.0954,-2.3703,0;-3.0979,-.6397,0;-2.5966,-1.505,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-4.7599,-2.7582,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.528,-2.6209,0;-1.6627,-2.1197,0;-1.8448,-2.803,0;-2.6653,-.3891,0;-3.5306,-.8903,0;-3.3485,-.2071,0;-1.298,-1.2531,0;

Duplicates ChEBI34935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34935.sdf

Formula	C₁₂H₁₁Cl₂NO
MW	256.13
InChIKey	PHNUZKMIPFFYSO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.5259
PSA	29.1
MR	66.8862
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.60768
PM7_Total_Energy_ev	-2636.62095
PM7_Electronic_Energy_ev	-15659.15956
PM7_Dipole_Debye	3.25166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.073
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	274.83
PM7_COSMO_Volue_cubic_ang	294.8
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	10.073
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	3.49328376869837
OPENEYE_Name	3,5-dichloro-~{N}-(1,1-dimethylprop-2-ynyl)benzamide
SMILES	C#CC(C)(C)NC(=O)c1cc(cc(c1)Cl)Cl
Canonical_SMILES	C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C
InChI	1/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
AuxInfo	1/1/N:1,10,11,2,3,4,5,6,7,8,9,12,15,16,13,14/E:(2,3)(5,6)(9,10)(13,14)/F:m/E:m/rA:27nCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:t1;;;;d3s4;s3d5;d4s5;s6;;;s2s10s11;s9s12;d9;s7;s8;s1;s3;s4;s5;s10;s10;s10;s11;s11;s11;s13;/rC:-4.3272,-2.5075,0;-3.4619,-2.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.0954,-2.3703,0;-3.0979,-.6397,0;-2.5966,-1.505,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-4.7599,-2.7582,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.528,-2.6209,0;-1.6627,-2.1197,0;-1.8448,-2.803,0;-2.6653,-.3891,0;-3.5306,-.8903,0;-3.3485,-.2071,0;-1.298,-1.2531,0;
Duplicates	ChEBI34935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34935.sdf