CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192224 (105875)

Formula C₁₄H₁₀ClNO₃

MW 275.69

InChIKey LGDLLXQRAYRQSC-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.6673

PSA 66.4

MR 73.3425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.95593

PM7_Total_Energy_ev -3193.08901

PM7_Electronic_Energy_ev -20135.98716

PM7_Dipole_Debye 3.82494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 273.62

PM7_COSMO_Volue_cubic_ang 298.6

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.1709890961639515

OPENEYE_Name 2-(3-chloro-2-formyl-anilino)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2cccc(c2C=O)Cl

Canonical_SMILES O=Cc1c(cccc1Cl)Nc1ccccc1C(=O)O

InChI 1/C14H10ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-8,16H,(H,18,19)/f/h18H

InChI_3D 1S/C14H10ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-8,16H,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,7,5,6,13,8,9,12,10,11,14,19,15,16,17,18/E:(18,19)/F:1,2,3,4,7,5,6,13,8,9,12,10,11,14,19,15,16,18,17/rA:29nCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s9;s8;s10s11;d13;d14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s18;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;-.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;.8675,1.5027,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;-.0007,5.7643,0;1.735,2.0001,0;0,3.7604,0;.8646,5.263,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;0,6.2643,0;.433,4.0104,0;2.1717,3.2489,0;

Duplicates ChEBI192224

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192224.sdf

Formula	C₁₄H₁₀ClNO₃
MW	275.69
InChIKey	LGDLLXQRAYRQSC-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.6673
PSA	66.4
MR	73.3425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.95593
PM7_Total_Energy_ev	-3193.08901
PM7_Electronic_Energy_ev	-20135.98716
PM7_Dipole_Debye	3.82494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	273.62
PM7_COSMO_Volue_cubic_ang	298.6
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.1709890961639515
OPENEYE_Name	2-(3-chloro-2-formyl-anilino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2cccc(c2C=O)Cl
Canonical_SMILES	O=Cc1c(cccc1Cl)Nc1ccccc1C(=O)O
InChI	1/C14H10ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-8,16H,(H,18,19)/f/h18H
InChI_3D	1S/C14H10ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-8,16H,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,7,5,6,13,8,9,12,10,11,14,19,15,16,17,18/E:(18,19)/F:1,2,3,4,7,5,6,13,8,9,12,10,11,14,19,15,16,18,17/rA:29nCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s9;s8;s10s11;d13;d14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s18;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;-.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;.8675,1.5027,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;-.0007,5.7643,0;1.735,2.0001,0;0,3.7604,0;.8646,5.263,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;0,6.2643,0;.433,4.0104,0;2.1717,3.2489,0;
Duplicates	ChEBI192224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192224.sdf