CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191624 (2533963)

Formula C₁₇H₈ClNO₃

MW 309.71

InChIKey HWTVJTHJMSXSOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 33

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 3.36

logP 3.7704

PSA 60.17

MR 80.256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.87677

PM7_Total_Energy_ev -3532.77597

PM7_Electronic_Energy_ev -23271.65027

PM7_Dipole_Debye 3.07809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -2.005

PM7_COSMO_Area_square_ang 297.57

PM7_COSMO_Volue_cubic_ang 324.26

PM7_Electron_Affinity_ev 2.005

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -5.9225

PM7_Electronigativity_ev 5.9225

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 4.476835513720485

OPENEYE_Name 2-(2-chlorophenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc(c(c1)c2nc3c(o2)C(=O)c4ccccc4C3=O)Cl

Canonical_SMILES Clc1ccccc1c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C17H8ClNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H

InChI_3D 1S/C17H8ClNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H

AuxInfo 1/0/N:2,3,1,4,6,7,5,8,10,11,9,12,13,16,17,14,15,22,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOClHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9;s10s13;s11s14;s13d15;d16;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:7.5289,1.3591,0;;.0051,1.0096,0;8.0333,.4956,0;6.5289,1.3598,0;.8671,-.5065,0;.8772,1.5129,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;6.0295,-1.2513,0;7.7779,1.7927,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;6.2785,1.7926,0;.8649,-1.0065,0;.879,2.0129,0;7.7849,-.8077,0;

Duplicates CHEMBL5191624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191624.sdf

Formula	C₁₇H₈ClNO₃
MW	309.71
InChIKey	HWTVJTHJMSXSOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	33
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	3.36
logP	3.7704
PSA	60.17
MR	80.256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.87677
PM7_Total_Energy_ev	-3532.77597
PM7_Electronic_Energy_ev	-23271.65027
PM7_Dipole_Debye	3.07809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-2.005
PM7_COSMO_Area_square_ang	297.57
PM7_COSMO_Volue_cubic_ang	324.26
PM7_Electron_Affinity_ev	2.005
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-5.9225
PM7_Electronigativity_ev	5.9225
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	4.476835513720485
OPENEYE_Name	2-(2-chlorophenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc(c(c1)c2nc3c(o2)C(=O)c4ccccc4C3=O)Cl
Canonical_SMILES	Clc1ccccc1c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C17H8ClNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H
InChI_3D	1S/C17H8ClNO3/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8H
AuxInfo	1/0/N:2,3,1,4,6,7,5,8,10,11,9,12,13,16,17,14,15,22,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOClHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9;s10s13;s11s14;s13d15;d16;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:7.5289,1.3591,0;;.0051,1.0096,0;8.0333,.4956,0;6.5289,1.3598,0;.8671,-.5065,0;.8772,1.5129,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;6.0295,-1.2513,0;7.7779,1.7927,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;6.2785,1.7926,0;.8649,-1.0065,0;.879,2.0129,0;7.7849,-.8077,0;
Duplicates	CHEMBL5191624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191624.sdf