CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196017 (2538774)

Formula C₁₉H₁₂ClN₃O₄

MW 381.77

InChIKey YLQKIKZVPSWESJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.9071

PSA 98.23

MR 99.7522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.19185

PM7_Total_Energy_ev -4499.71086

PM7_Electronic_Energy_ev -30750.00624

PM7_Dipole_Debye 7.27403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 378.19

PM7_COSMO_Volue_cubic_ang 408.75

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.8675513463569167

OPENEYE_Name 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-~{N}-(2-oxochromen-6-yl)benzamide

SMILES c1cc(ccc1c2nc(on2)CCl)C(=O)Nc3ccc4c(c3)ccc(=O)o4

Canonical_SMILES ClCc1onc(n1)c1ccc(cc1)C(=O)Nc1ccc2c(c1)ccc(=O)o2

InChI 1/C19H12ClN3O4/c20-10-16-22-18(23-27-16)11-1-3-12(4-2-11)19(25)21-14-6-7-15-13(9-14)5-8-17(24)26-15/h1-9H,10H2,(H,21,25)/f/h21H

InChI_3D 1S/C19H12ClN3O4/c20-10-16-22-18(23-27-16)11-1-3-12(4-2-11)19(25)21-14-6-7-15-13(9-14)5-8-17(24)26-15/h1-9H,10H2,(H,21,25)

AuxInfo 1/1/N:1,2,3,4,15,5,6,16,7,19,8,10,9,11,12,14,17,13,18,27,22,20,21,23,24,26,25/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;;s9;d15;s16;s10;s14;s13d14;d13;s11s18;d17;d18;s14s21;s12s17;s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s19;s19;s22;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;4.9353,-3.8513,0;5.5292,-4.663,0;3.528,-4.8679,0;.5868,-.8097,0;4.1105,-5.6808,0;1.7665,-2.4376,0;3.9348,-3.9537,0;5.1123,-5.5796,0;;-1.308,.9518,0;3.6994,-6.594,0;4.2854,-7.4121,0;5.2873,-7.3108,0;2.3533,-3.2473,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;5.871,-8.1227,0;1.9455,-4.1604,0;-.5007,1.5426,0;5.7033,-6.3914,0;-3.2104,1.5691,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;5.1385,-3.3944,0;6.0265,-4.6118,0;3.0306,-4.9186,0;3.2019,-6.6436,0;4.0796,-7.8678,0;-2.1049,1.736,0;-2.4135,.7848,0;3.5519,-2.6875,0;

Duplicates CHEMBL5196017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196017.sdf

Formula	C₁₉H₁₂ClN₃O₄
MW	381.77
InChIKey	YLQKIKZVPSWESJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.9071
PSA	98.23
MR	99.7522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.19185
PM7_Total_Energy_ev	-4499.71086
PM7_Electronic_Energy_ev	-30750.00624
PM7_Dipole_Debye	7.27403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	378.19
PM7_COSMO_Volue_cubic_ang	408.75
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.8675513463569167
OPENEYE_Name	4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-~{N}-(2-oxochromen-6-yl)benzamide
SMILES	c1cc(ccc1c2nc(on2)CCl)C(=O)Nc3ccc4c(c3)ccc(=O)o4
Canonical_SMILES	ClCc1onc(n1)c1ccc(cc1)C(=O)Nc1ccc2c(c1)ccc(=O)o2
InChI	1/C19H12ClN3O4/c20-10-16-22-18(23-27-16)11-1-3-12(4-2-11)19(25)21-14-6-7-15-13(9-14)5-8-17(24)26-15/h1-9H,10H2,(H,21,25)/f/h21H
InChI_3D	1S/C19H12ClN3O4/c20-10-16-22-18(23-27-16)11-1-3-12(4-2-11)19(25)21-14-6-7-15-13(9-14)5-8-17(24)26-15/h1-9H,10H2,(H,21,25)
AuxInfo	1/1/N:1,2,3,4,15,5,6,16,7,19,8,10,9,11,12,14,17,13,18,27,22,20,21,23,24,26,25/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;;s9;d15;s16;s10;s14;s13d14;d13;s11s18;d17;d18;s14s21;s12s17;s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s19;s19;s22;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;4.9353,-3.8513,0;5.5292,-4.663,0;3.528,-4.8679,0;.5868,-.8097,0;4.1105,-5.6808,0;1.7665,-2.4376,0;3.9348,-3.9537,0;5.1123,-5.5796,0;;-1.308,.9518,0;3.6994,-6.594,0;4.2854,-7.4121,0;5.2873,-7.3108,0;2.3533,-3.2473,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;5.871,-8.1227,0;1.9455,-4.1604,0;-.5007,1.5426,0;5.7033,-6.3914,0;-3.2104,1.5691,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;5.1385,-3.3944,0;6.0265,-4.6118,0;3.0306,-4.9186,0;3.2019,-6.6436,0;4.0796,-7.8678,0;-2.1049,1.736,0;-2.4135,.7848,0;3.5519,-2.6875,0;
Duplicates	CHEMBL5196017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196017.sdf