CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197583 (2540464)

Formula C₁₇H₁₆ClNO₂

MW 301.77

InChIKey ZIAIENUMFYNCLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.4458

PSA 33.45

MR 88.821

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.32383

PM7_Total_Energy_ev -3347.42658

PM7_Electronic_Energy_ev -23751.53575

PM7_Dipole_Debye 4.49153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 311.66

PM7_COSMO_Volue_cubic_ang 347.57

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.81274173553719

OPENEYE_Name 5-chloro-3-(diethylamino)xanthen-9-one

SMILES c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N(CC)CC

Canonical_SMILES CCN(c1ccc2c(c1)oc1c(c2=O)cccc1Cl)CC

InChI 1/C17H16ClNO2/c1-3-19(4-2)11-8-9-12-15(10-11)21-17-13(16(12)20)6-5-7-14(17)18/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C17H16ClNO2/c1-3-19(4-2)11-8-9-12-15(10-11)21-17-13(16(12)20)6-5-7-14(17)18/h5-10H,3-4H2,1-2H3

AuxInfo 1/0/N:14,15,16,17,1,2,5,4,3,6,9,8,7,12,10,13,11,21,18,19,20/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;;s14;s15;s9s16s17;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;2.6012,.5067,0;7.8144,-.508,0;6.0792,-3.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;6.0813,-1.5062,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8676,-2.5033,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;8.0639,-.9413,0;7.5648,-.0747,0;8.2477,-.2584,0;6.5792,-3.5067,0;5.5792,-3.5057,0;6.0787,-4.0062,0;6.6983,-.5738,0;7.1974,-1.4404,0;5.5803,-2.5057,0;6.5803,-2.5067,0;

Duplicates CHEMBL5197583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197583.sdf

Formula	C₁₇H₁₆ClNO₂
MW	301.77
InChIKey	ZIAIENUMFYNCLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.4458
PSA	33.45
MR	88.821
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.32383
PM7_Total_Energy_ev	-3347.42658
PM7_Electronic_Energy_ev	-23751.53575
PM7_Dipole_Debye	4.49153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	311.66
PM7_COSMO_Volue_cubic_ang	347.57
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.81274173553719
OPENEYE_Name	5-chloro-3-(diethylamino)xanthen-9-one
SMILES	c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N(CC)CC
Canonical_SMILES	CCN(c1ccc2c(c1)oc1c(c2=O)cccc1Cl)CC
InChI	1/C17H16ClNO2/c1-3-19(4-2)11-8-9-12-15(10-11)21-17-13(16(12)20)6-5-7-14(17)18/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C17H16ClNO2/c1-3-19(4-2)11-8-9-12-15(10-11)21-17-13(16(12)20)6-5-7-14(17)18/h5-10H,3-4H2,1-2H3
AuxInfo	1/0/N:14,15,16,17,1,2,5,4,3,6,9,8,7,12,10,13,11,21,18,19,20/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;;s14;s15;s9s16s17;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;2.6012,.5067,0;7.8144,-.508,0;6.0792,-3.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;6.0813,-1.5062,0;2.5985,1.5067,0;2.6038,-1.5046,0;.8676,-2.5033,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;-.4326,-1.2564,0;4.3417,-2.0068,0;8.0639,-.9413,0;7.5648,-.0747,0;8.2477,-.2584,0;6.5792,-3.5067,0;5.5792,-3.5057,0;6.0787,-4.0062,0;6.6983,-.5738,0;7.1974,-1.4404,0;5.5803,-2.5057,0;6.5803,-2.5067,0;
Duplicates	CHEMBL5197583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197583.sdf