CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34827_s0 (11275)

Formula C₁₁H₁₁Cl₂NO₂

MW 260.12

InChIKey FBYYIBNYONAZCU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.9419

PSA 49.33

MR 65.9215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.7151

PM7_Total_Energy_ev -2810.04792

PM7_Electronic_Energy_ev -16476.23477

PM7_Dipole_Debye 3.89063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 270.53

PM7_COSMO_Volue_cubic_ang 287.52

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 3.1660982516691183

OPENEYE_Name (2~{S})-~{N}-(3,5-dichlorophenyl)-2-hydroxy-2-methyl-but-3-enamide

SMILES c1c(cc(cc1Cl)Cl)NC(=O)C(C=C)(C)O

Canonical_SMILES C=C[C@@](C(=O)Nc1cc(Cl)cc(c1)Cl)(O)C

InChI 1/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:7,10,8,3,1,2,5,6,4,9,11,15,16,12,13,14/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;;s8s9s10;s4s9;d9;s11;s5;s6;s1;s2;s3;s7;s7;s8;s10;s10;s10;s12;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1969,-.0088,0;-4.3301,-.5075,0;-2.5995,.495,0;-3.9661,.859,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.601,1.495,0;-2.9636,-.8716,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6295,-.2594,0;-5.1976,.4912,0;-4.3294,-1.0075,0;-3.5335,1.1097,0;-4.3988,.6084,0;-4.2167,1.2917,0;-1.7321,-.5038,0;-3.213,-1.3049,0;

Duplicates ChEBI34827_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34827_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34827_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34827_s0.sdf

Formula	C₁₁H₁₁Cl₂NO₂
MW	260.12
InChIKey	FBYYIBNYONAZCU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.9419
PSA	49.33
MR	65.9215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.7151
PM7_Total_Energy_ev	-2810.04792
PM7_Electronic_Energy_ev	-16476.23477
PM7_Dipole_Debye	3.89063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	270.53
PM7_COSMO_Volue_cubic_ang	287.52
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	3.1660982516691183
OPENEYE_Name	(2~{S})-~{N}-(3,5-dichlorophenyl)-2-hydroxy-2-methyl-but-3-enamide
SMILES	c1c(cc(cc1Cl)Cl)NC(=O)C(C=C)(C)O
Canonical_SMILES	C=C[C@@](C(=O)Nc1cc(Cl)cc(c1)Cl)(O)C
InChI	1/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:7,10,8,3,1,2,5,6,4,9,11,15,16,12,13,14/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;;s8s9s10;s4s9;d9;s11;s5;s6;s1;s2;s3;s7;s7;s8;s10;s10;s10;s12;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1969,-.0088,0;-4.3301,-.5075,0;-2.5995,.495,0;-3.9661,.859,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.601,1.495,0;-2.9636,-.8716,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6295,-.2594,0;-5.1976,.4912,0;-4.3294,-1.0075,0;-3.5335,1.1097,0;-4.3988,.6084,0;-4.2167,1.2917,0;-1.7321,-.5038,0;-3.213,-1.3049,0;
Duplicates	ChEBI34827_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34827_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34827_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34827_s0.sdf