CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4508_m1 (1791)

Formula C₁₄H₁₀Cl₂NO₂

MW 295.14

InChIKey DCOPUUMXTXDBNB-DBIOZWKENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.4371

PSA 49.33

MR 77.5505

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.03054

PM7_Total_Energy_ev -3167.0774

PM7_Electronic_Energy_ev -20509.99416

PM7_Dipole_Debye 14.09735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.917

PM7_LUMO_Energy_ev 2.01

PM7_COSMO_Area_square_ang 277.46

PM7_COSMO_Volue_cubic_ang 320.58

PM7_Electron_Affinity_ev -2.01

PM7_Ionization_Energy_ev 4.917

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -1.4535

PM7_Electronigativity_ev 1.4535

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 0.30498949761801647

OPENEYE_Name 2-[2-(2,6-dichloroanilino)phenyl]acetate

SMILES c1ccc(c(c1)CC(=O)[O-])Nc2c(cccc2Cl)Cl

Canonical_SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

InChI 1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1/fC14H10Cl2NO2/q-1

InChI_3D 1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,6,7,5,14,8,11,12,9,13,10,18,19,15,16,17/E:(5,6)(10,11)(15,16)(18,19)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNO-OClClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;;s8s13;s9s10;s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;2.6054,3.4976,0;3.467,1.995,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;

Duplicates ChEBI4508_m1;ChEBI4509_m1;ChEBI48296_m1;ChEBI48311

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4508_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4508_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4508_m1.sdf

Formula	C₁₄H₁₀Cl₂NO₂
MW	295.14
InChIKey	DCOPUUMXTXDBNB-DBIOZWKENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.4371
PSA	49.33
MR	77.5505
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.03054
PM7_Total_Energy_ev	-3167.0774
PM7_Electronic_Energy_ev	-20509.99416
PM7_Dipole_Debye	14.09735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.917
PM7_LUMO_Energy_ev	2.01
PM7_COSMO_Area_square_ang	277.46
PM7_COSMO_Volue_cubic_ang	320.58
PM7_Electron_Affinity_ev	-2.01
PM7_Ionization_Energy_ev	4.917
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-1.4535
PM7_Electronigativity_ev	1.4535
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	0.30498949761801647
OPENEYE_Name	2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILES	c1ccc(c(c1)CC(=O)[O-])Nc2c(cccc2Cl)Cl
Canonical_SMILES	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI	1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1/fC14H10Cl2NO2/q-1
InChI_3D	1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,6,7,5,14,8,11,12,9,13,10,18,19,15,16,17/E:(5,6)(10,11)(15,16)(18,19)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNO-OClClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;;s8s13;s9s10;s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;2.6054,3.4976,0;3.467,1.995,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;
Duplicates	ChEBI4508_m1;ChEBI4509_m1;ChEBI48296_m1;ChEBI48311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4508_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4508_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4508_m1.sdf