CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191567 (2533905)

Formula C₁₈H₁₀ClNO₃

MW 323.73

InChIKey YURZXFQAWRDWRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.0788

PSA 60.17

MR 85.222

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.02618

PM7_Total_Energy_ev -3682.92118

PM7_Electronic_Energy_ev -25518.44212

PM7_Dipole_Debye 3.35253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -1.947

PM7_COSMO_Area_square_ang 311.61

PM7_COSMO_Volue_cubic_ang 351.38

PM7_Electron_Affinity_ev 1.947

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -5.948

PM7_Electronigativity_ev 5.948

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 4.4212326918270435

OPENEYE_Name 2-(2-chloro-6-methyl-phenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(cccc4Cl)C)C2=O

Canonical_SMILES Cc1cccc(c1c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C18H10ClNO3/c1-9-5-4-8-12(19)13(9)18-20-14-15(21)10-6-2-3-7-11(10)16(22)17(14)23-18/h2-8H,1H3

InChI_3D 1S/C18H10ClNO3/c1-9-5-4-8-12(19)13(9)18-20-14-15(21)10-6-2-3-7-11(10)16(22)17(14)23-18/h2-8H,1H3

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,11,9,10,12,8,13,16,17,14,15,23,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;d13;s8;s9s13;s10s14;s11;s13d15;d16;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;/rC:;.0051,1.0096,0;8.0333,.4956,0;.8671,-.5065,0;.8772,1.5129,0;7.5289,1.3591,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0282,2.2255,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;.8649,-1.0065,0;.879,2.0129,0;7.7779,1.7927,0;7.7849,-.8077,0;5.5954,1.9751,0;6.461,2.4758,0;5.7779,2.6583,0;

Duplicates CHEMBL5191567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191567.sdf

Formula	C₁₈H₁₀ClNO₃
MW	323.73
InChIKey	YURZXFQAWRDWRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.0788
PSA	60.17
MR	85.222
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.02618
PM7_Total_Energy_ev	-3682.92118
PM7_Electronic_Energy_ev	-25518.44212
PM7_Dipole_Debye	3.35253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-1.947
PM7_COSMO_Area_square_ang	311.61
PM7_COSMO_Volue_cubic_ang	351.38
PM7_Electron_Affinity_ev	1.947
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-5.948
PM7_Electronigativity_ev	5.948
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	4.4212326918270435
OPENEYE_Name	2-(2-chloro-6-methyl-phenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(cccc4Cl)C)C2=O
Canonical_SMILES	Cc1cccc(c1c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C18H10ClNO3/c1-9-5-4-8-12(19)13(9)18-20-14-15(21)10-6-2-3-7-11(10)16(22)17(14)23-18/h2-8H,1H3
InChI_3D	1S/C18H10ClNO3/c1-9-5-4-8-12(19)13(9)18-20-14-15(21)10-6-2-3-7-11(10)16(22)17(14)23-18/h2-8H,1H3
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,11,9,10,12,8,13,16,17,14,15,23,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;d13;s8;s9s13;s10s14;s11;s13d15;d16;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;/rC:;.0051,1.0096,0;8.0333,.4956,0;.8671,-.5065,0;.8772,1.5129,0;7.5289,1.3591,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;6.5289,1.3598,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0282,2.2255,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;6.0295,-1.2513,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;.8649,-1.0065,0;.879,2.0129,0;7.7779,1.7927,0;7.7849,-.8077,0;5.5954,1.9751,0;6.461,2.4758,0;5.7779,2.6583,0;
Duplicates	CHEMBL5191567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191567.sdf