CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195037 (2537699)

Formula C₁₆H₁₁ClN₂O₃

MW 314.73

InChIKey PPNPHHLHZRAVBY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.30818

PSA 71.35

MR 81.2512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.16593

PM7_Total_Energy_ev -3637.7238

PM7_Electronic_Energy_ev -24369.64286

PM7_Dipole_Debye 8.56979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 312.61

PM7_COSMO_Volue_cubic_ang 340.65

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.412067847230602

OPENEYE_Name ~{N}-(3-chloro-4-cyano-phenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)NC(=O)c2cccc3c2OCCO3

Canonical_SMILES N#Cc1ccc(cc1Cl)NC(=O)c1cccc2c1OCCO2

InChI 1/C16H11ClN2O3/c17-13-8-11(5-4-10(13)9-18)19-16(20)12-2-1-3-14-15(12)22-7-6-21-14/h1-5,8H,6-7H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H11ClN2O3/c17-13-8-11(5-4-10(13)9-18)19-16(20)12-2-1-3-14-15(12)22-7-6-21-14/h1-5,8H,6-7H2,(H,19,20)

AuxInfo 1/1/N:2,4,6,3,5,15,16,7,1,8,10,9,13,11,12,14,22,17,18,19,20,21/F:m/rA:33nCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:;;d2;d3;s2;;s1s3;s4;s5d7;d6;d9s11;s7d8;s9;;s15;t1;s10s14;d14;s11s15;s12s16;s13;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;/rC:1.7364,-7.0089,0;;2.6023,-5.5054,0;0,-1.0057,0;2.5983,-4.5053,0;.8679,.5078,0;.8632,-4.5074,0;1.7323,-6.0089,0;.8679,-1.5035,0;1.7331,-4.0038,0;1.7358,0,0;1.7371,-1.0057,0;.8584,-5.5125,0;.8676,-2.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7405,-8.0089,0;1.7334,-3.0038,0;.0014,-3.0032,0;2.6012,.5067,0;2.6038,-1.5046,0;-.0071,-6.0135,0;-.4337,.2487,0;3.036,-5.7542,0;-.4327,-1.2563,0;3.031,-4.2548,0;.8679,1.0078,0;.4306,-4.2566,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.1665,-2.7539,0;

Duplicates CHEMBL5195037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195037.sdf

Formula	C₁₆H₁₁ClN₂O₃
MW	314.73
InChIKey	PPNPHHLHZRAVBY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.30818
PSA	71.35
MR	81.2512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.16593
PM7_Total_Energy_ev	-3637.7238
PM7_Electronic_Energy_ev	-24369.64286
PM7_Dipole_Debye	8.56979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	312.61
PM7_COSMO_Volue_cubic_ang	340.65
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.412067847230602
OPENEYE_Name	~{N}-(3-chloro-4-cyano-phenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)NC(=O)c2cccc3c2OCCO3
Canonical_SMILES	N#Cc1ccc(cc1Cl)NC(=O)c1cccc2c1OCCO2
InChI	1/C16H11ClN2O3/c17-13-8-11(5-4-10(13)9-18)19-16(20)12-2-1-3-14-15(12)22-7-6-21-14/h1-5,8H,6-7H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H11ClN2O3/c17-13-8-11(5-4-10(13)9-18)19-16(20)12-2-1-3-14-15(12)22-7-6-21-14/h1-5,8H,6-7H2,(H,19,20)
AuxInfo	1/1/N:2,4,6,3,5,15,16,7,1,8,10,9,13,11,12,14,22,17,18,19,20,21/F:m/rA:33nCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:;;d2;d3;s2;;s1s3;s4;s5d7;d6;d9s11;s7d8;s9;;s15;t1;s10s14;d14;s11s15;s12s16;s13;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;/rC:1.7364,-7.0089,0;;2.6023,-5.5054,0;0,-1.0057,0;2.5983,-4.5053,0;.8679,.5078,0;.8632,-4.5074,0;1.7323,-6.0089,0;.8679,-1.5035,0;1.7331,-4.0038,0;1.7358,0,0;1.7371,-1.0057,0;.8584,-5.5125,0;.8676,-2.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7405,-8.0089,0;1.7334,-3.0038,0;.0014,-3.0032,0;2.6012,.5067,0;2.6038,-1.5046,0;-.0071,-6.0135,0;-.4337,.2487,0;3.036,-5.7542,0;-.4327,-1.2563,0;3.031,-4.2548,0;.8679,1.0078,0;.4306,-4.2566,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.1665,-2.7539,0;
Duplicates	CHEMBL5195037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195037.sdf