CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3016_s0 (979)

Formula C₁₁H₁₁Cl₂NO₂

MW 260.12

InChIKey PFJJMJDEVDLPNE-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 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.6692

PSA 29.54

MR 67.368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.04261

PM7_Total_Energy_ev -2809.83953

PM7_Electronic_Energy_ev -17385.03645

PM7_Dipole_Debye 4.34356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 249.14

PM7_COSMO_Volue_cubic_ang 278.95

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.808700830686538

OPENEYE_Name 2,2-dichloro-1-[(3~{R})-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

SMILES c1ccc2c(c1)N(C(CO2)C)C(=O)C(Cl)Cl

Canonical_SMILES C[C@@H]1COc2c(N1C(=O)C(Cl)Cl)cccc2

InChI 1/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3

InChI_3D 1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:10,1,2,3,4,8,9,5,6,11,7,15,16,12,13,14/E:(12,13)/rA:27cCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s7;s5s7s9;d7;s6s8;s11;s11;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6037,-1.4989,0;3.4735,1.0079,0;3.4748,.0023,0;5.1981,.3068,0;3.4697,-1.999,0;2.6038,-.4989,0;1.7377,-1.9988,0;2.6012,1.5123,0;2.9696,-2.865,0;4.3357,-2.499,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;3.6456,-.4676,0;5.2851,-.1855,0;5.1111,.7992,0;5.6905,.3939,0;3.7197,-1.566,0;

Duplicates ChEBI3016_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3016_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3016_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3016_s0.sdf

Formula	C₁₁H₁₁Cl₂NO₂
MW	260.12
InChIKey	PFJJMJDEVDLPNE-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	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.6692
PSA	29.54
MR	67.368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.04261
PM7_Total_Energy_ev	-2809.83953
PM7_Electronic_Energy_ev	-17385.03645
PM7_Dipole_Debye	4.34356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	249.14
PM7_COSMO_Volue_cubic_ang	278.95
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.808700830686538
OPENEYE_Name	2,2-dichloro-1-[(3~{R})-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILES	c1ccc2c(c1)N(C(CO2)C)C(=O)C(Cl)Cl
Canonical_SMILES	C[C@@H]1COc2c(N1C(=O)C(Cl)Cl)cccc2
InChI	1/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
InChI_3D	1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:10,1,2,3,4,8,9,5,6,11,7,15,16,12,13,14/E:(12,13)/rA:27cCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s7;s5s7s9;d7;s6s8;s11;s11;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6037,-1.4989,0;3.4735,1.0079,0;3.4748,.0023,0;5.1981,.3068,0;3.4697,-1.999,0;2.6038,-.4989,0;1.7377,-1.9988,0;2.6012,1.5123,0;2.9696,-2.865,0;4.3357,-2.499,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;3.6456,-.4676,0;5.2851,-.1855,0;5.1111,.7992,0;5.6905,.3939,0;3.7197,-1.566,0;
Duplicates	ChEBI3016_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3016_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3016_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3016_s0.sdf