CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI223792 (108686)

Formula C₁₄H₁₁Cl₂NO₃

MW 312.15

InChIKey HYPJZSYXUWYJDG-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.1427

PSA 69.56

MR 79.5735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.07337

PM7_Total_Energy_ev -3474.09546

PM7_Electronic_Energy_ev -22901.58849

PM7_Dipole_Debye 0.62293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 289.99

PM7_COSMO_Volue_cubic_ang 334.64

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.6887250815967865

OPENEYE_Name 2-[2-(2,6-dichloro-3-hydroxy-anilino)phenyl]acetic acid

SMILES c1ccc(c(c1)CC(=O)O)Nc2c(ccc(c2Cl)O)Cl

Canonical_SMILES OC(=O)Cc1ccccc1Nc1c(Cl)ccc(c1Cl)O

InChI 1/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,6,5,14,7,11,8,10,13,12,9,19,20,15,17,16,18/E:(19,20)/F:1,2,3,4,6,5,14,7,11,8,10,13,12,9,19,20,15,17,18,16/rA:31nCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s5;s6d9;s9d10;;s7s13;s8s9;d13;s10;s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.607,5.2552,0;-2.6011,4.2552,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;3.467,1.995,0;-1.7439,6.7604,0;2.6054,3.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0411,5.5033,0;-3.0334,4.0039,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;-2.1783,7.0078,0;3.0392,3.7463,0;

Duplicates ChEBI223792

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223750-0000223999/ChEBI223792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223750-0000223999/ChEBI223792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223750-0000223999/ChEBI223792.sdf

Formula	C₁₄H₁₁Cl₂NO₃
MW	312.15
InChIKey	HYPJZSYXUWYJDG-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.1427
PSA	69.56
MR	79.5735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.07337
PM7_Total_Energy_ev	-3474.09546
PM7_Electronic_Energy_ev	-22901.58849
PM7_Dipole_Debye	0.62293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	289.99
PM7_COSMO_Volue_cubic_ang	334.64
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.6887250815967865
OPENEYE_Name	2-[2-(2,6-dichloro-3-hydroxy-anilino)phenyl]acetic acid
SMILES	c1ccc(c(c1)CC(=O)O)Nc2c(ccc(c2Cl)O)Cl
Canonical_SMILES	OC(=O)Cc1ccccc1Nc1c(Cl)ccc(c1Cl)O
InChI	1/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,6,5,14,7,11,8,10,13,12,9,19,20,15,17,16,18/E:(19,20)/F:1,2,3,4,6,5,14,7,11,8,10,13,12,9,19,20,15,17,18,16/rA:31nCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s5;s6d9;s9d10;;s7s13;s8s9;d13;s10;s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.607,5.2552,0;-2.6011,4.2552,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;3.467,1.995,0;-1.7439,6.7604,0;2.6054,3.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0411,5.5033,0;-3.0334,4.0039,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;-2.1783,7.0078,0;3.0392,3.7463,0;
Duplicates	ChEBI223792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223750-0000223999/ChEBI223792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223750-0000223999/ChEBI223792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223750-0000223999/ChEBI223792.sdf