CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8450 (3803)

Formula C₁₃H₁₁Cl₂NO₂

MW 284.14

InChIKey QXJKBPAVAHBARF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.3479

PSA 37.38

MR 73.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.51635

PM7_Total_Energy_ev -3055.191

PM7_Electronic_Energy_ev -19536.85152

PM7_Dipole_Debye 4.23429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 277.83

PM7_COSMO_Volue_cubic_ang 305.56

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 3.1552493383325984

OPENEYE_Name (1~{S},5~{R})-3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

SMILES c1c(cc(cc1Cl)Cl)N2C(=O)C3(CC3(C2=O)C)C

Canonical_SMILES O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)[C@@]2([C@@]1(C)C2)C

InChI 1/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

InChI_3D 1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+

AuxInfo 1/0/N:12,13,3,1,2,9,5,6,4,7,8,10,11,17,18,14,15,16/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)/rA:29cCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s7s9;s8s9s10;s10;s11;s4s7s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s12;s12;s12;s13;s13;s13;/rC:-1.5013,.8653,0;-1.5039,-.8698,0;-3.0052,-.0001,0;-1,0,0;-2.5013,.8697,0;-2.509,-.8743,0;.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;2.2507,2.0987,0;2.2506,-2.0987,0;;.2789,1.7601,0;.2789,-1.7601,0;-2.9988,1.7372,0;-3.0103,-1.7396,0;-1.2506,1.298,0;-1.2532,-1.3024,0;-3.5052,.0021,0;2.7264,.3829,0;2.7264,-.3832,0;1.794,2.3021,0;2.7075,1.8953,0;2.4541,2.5555,0;1.7938,-2.3021,0;2.4539,-2.5555,0;2.7074,-1.8954,0;

Duplicates ChEBI8450

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8450.sdf

Formula	C₁₃H₁₁Cl₂NO₂
MW	284.14
InChIKey	QXJKBPAVAHBARF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.3479
PSA	37.38
MR	73.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.51635
PM7_Total_Energy_ev	-3055.191
PM7_Electronic_Energy_ev	-19536.85152
PM7_Dipole_Debye	4.23429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	277.83
PM7_COSMO_Volue_cubic_ang	305.56
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	3.1552493383325984
OPENEYE_Name	(1~{S},5~{R})-3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILES	c1c(cc(cc1Cl)Cl)N2C(=O)C3(CC3(C2=O)C)C
Canonical_SMILES	O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)[C@@]2([C@@]1(C)C2)C
InChI	1/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
InChI_3D	1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+
AuxInfo	1/0/N:12,13,3,1,2,9,5,6,4,7,8,10,11,17,18,14,15,16/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)/rA:29cCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s7s9;s8s9s10;s10;s11;s4s7s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s12;s12;s12;s13;s13;s13;/rC:-1.5013,.8653,0;-1.5039,-.8698,0;-3.0052,-.0001,0;-1,0,0;-2.5013,.8697,0;-2.509,-.8743,0;.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;2.2507,2.0987,0;2.2506,-2.0987,0;;.2789,1.7601,0;.2789,-1.7601,0;-2.9988,1.7372,0;-3.0103,-1.7396,0;-1.2506,1.298,0;-1.2532,-1.3024,0;-3.5052,.0021,0;2.7264,.3829,0;2.7264,-.3832,0;1.794,2.3021,0;2.7075,1.8953,0;2.4541,2.5555,0;1.7938,-2.3021,0;2.4539,-2.5555,0;2.7074,-1.8954,0;
Duplicates	ChEBI8450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8450.sdf