CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6711_m1 (2999)

Formula C₁₄H₁₀Cl₂NO₂

MW 295.14

InChIKey SBDNJUWAMKYJOX-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 4

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 4.42

logP 4.8166

PSA 49.33

MR 77.931

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.41182

PM7_Total_Energy_ev -3167.13975

PM7_Electronic_Energy_ev -20302.06388

PM7_Dipole_Debye 15.75281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.098

PM7_LUMO_Energy_ev 2.014

PM7_COSMO_Area_square_ang 281.91

PM7_COSMO_Volue_cubic_ang 318.8

PM7_Electron_Affinity_ev -2.014

PM7_Ionization_Energy_ev 5.098

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -1.542

PM7_Electronigativity_ev 1.542

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 0.3343312710911136

OPENEYE_Name 2-(2,6-dichloro-3-methyl-anilino)benzoate

SMILES c1ccc(c(c1)C(=O)[O-])Nc2c(ccc(c2Cl)C)Cl

Canonical_SMILES OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C

InChI 1/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1/fC14H10Cl2NO2/q-1

InChI_3D 1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

AuxInfo 1/1/N:14,1,2,3,5,4,6,8,7,11,9,12,10,13,18,19,15,16,17/E:(18,19)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNO-OClClHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;;s6d10;d8s10;s7;s8;s9s10;s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.607,5.2552,0;-.8675,1.5027,0;-2.6011,4.2552,0;.8675,1.5027,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;1.735,2.0001,0;-1.7439,6.7604,0;0,3.7604,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.5033,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-2.2438,6.7574,0;-1.2439,6.7633,0;-1.7468,7.2604,0;.433,4.0104,0;

Duplicates ChEBI6711_m1;ChEBI76230;ChEBI76232_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6711_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6711_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6711_m1.sdf

Formula	C₁₄H₁₀Cl₂NO₂
MW	295.14
InChIKey	SBDNJUWAMKYJOX-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	4
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	4.42
logP	4.8166
PSA	49.33
MR	77.931
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.41182
PM7_Total_Energy_ev	-3167.13975
PM7_Electronic_Energy_ev	-20302.06388
PM7_Dipole_Debye	15.75281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.098
PM7_LUMO_Energy_ev	2.014
PM7_COSMO_Area_square_ang	281.91
PM7_COSMO_Volue_cubic_ang	318.8
PM7_Electron_Affinity_ev	-2.014
PM7_Ionization_Energy_ev	5.098
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-1.542
PM7_Electronigativity_ev	1.542
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	0.3343312710911136
OPENEYE_Name	2-(2,6-dichloro-3-methyl-anilino)benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])Nc2c(ccc(c2Cl)C)Cl
Canonical_SMILES	OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C
InChI	1/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1/fC14H10Cl2NO2/q-1
InChI_3D	1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
AuxInfo	1/1/N:14,1,2,3,5,4,6,8,7,11,9,12,10,13,18,19,15,16,17/E:(18,19)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNO-OClClHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;;s6d10;d8s10;s7;s8;s9s10;s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.607,5.2552,0;-.8675,1.5027,0;-2.6011,4.2552,0;.8675,1.5027,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;1.735,2.0001,0;-1.7439,6.7604,0;0,3.7604,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.5033,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-2.2438,6.7574,0;-1.2439,6.7633,0;-1.7468,7.2604,0;.433,4.0104,0;
Duplicates	ChEBI6711_m1;ChEBI76230;ChEBI76232_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6711_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6711_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6711_m1.sdf