CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192807 (2535244)

Formula C₁₆H₁₀ClNO₄

MW 315.71

InChIKey DUJCEIPATHDBEI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.3762

PSA 83.3

MR 83.6742

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.2535

PM7_Total_Energy_ev -3733.14042

PM7_Electronic_Energy_ev -23536.38668

PM7_Dipole_Debye 8.48523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 316.81

PM7_COSMO_Volue_cubic_ang 339.14

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 3.497138148327678

OPENEYE_Name 7-[(~{E})-3-(3-chloro-4-hydroxy-phenyl)prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3ccc(c(c3)Cl)O

Canonical_SMILES O=c1oc2c([nH]1)cccc2C(=O)/C=C/c1ccc(c(c1)Cl)O

InChI 1/C16H10ClNO4/c17-11-8-9(5-7-14(11)20)4-6-13(19)10-2-1-3-12-15(10)22-16(21)18-12/h1-8,20H,(H,18,21)/f/h18H

InChI_3D 1S/C16H10ClNO4/c17-11-8-9(5-7-14(11)20)4-6-13(19)10-2-1-3-12-15(10)22-16(21)18-12/h1-8,20H,(H,18,21)/b6-4+

AuxInfo 1/1/N:1,2,4,14,3,15,5,6,7,8,12,9,16,11,10,13,22,17,19,21,18,20/F:m/rA:32nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;d8s9;s5;s6d11;;s7;w14;s8s15;s9s13;d13;d16;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s17;s21;/rC:;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;3.4654,6.0176,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3366,5.5163,0;4.344,4.5112,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2004,6.0201,0;5.2108,4.0124,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;3.4639,6.5176,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;2.8483,-.788,0;5.1982,6.5201,0;

Duplicates CHEMBL5192807

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192807.sdf

Formula	C₁₆H₁₀ClNO₄
MW	315.71
InChIKey	DUJCEIPATHDBEI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.3762
PSA	83.3
MR	83.6742
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.2535
PM7_Total_Energy_ev	-3733.14042
PM7_Electronic_Energy_ev	-23536.38668
PM7_Dipole_Debye	8.48523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	316.81
PM7_COSMO_Volue_cubic_ang	339.14
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	3.497138148327678
OPENEYE_Name	7-[(~{E})-3-(3-chloro-4-hydroxy-phenyl)prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3ccc(c(c3)Cl)O
Canonical_SMILES	O=c1oc2c([nH]1)cccc2C(=O)/C=C/c1ccc(c(c1)Cl)O
InChI	1/C16H10ClNO4/c17-11-8-9(5-7-14(11)20)4-6-13(19)10-2-1-3-12-15(10)22-16(21)18-12/h1-8,20H,(H,18,21)/f/h18H
InChI_3D	1S/C16H10ClNO4/c17-11-8-9(5-7-14(11)20)4-6-13(19)10-2-1-3-12-15(10)22-16(21)18-12/h1-8,20H,(H,18,21)/b6-4+
AuxInfo	1/1/N:1,2,4,14,3,15,5,6,7,8,12,9,16,11,10,13,22,17,19,21,18,20/F:m/rA:32nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;d8s9;s5;s6d11;;s7;w14;s8s15;s9s13;d13;d16;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s17;s21;/rC:;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;3.4654,6.0176,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3366,5.5163,0;4.344,4.5112,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2004,6.0201,0;5.2108,4.0124,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;3.4639,6.5176,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;2.8483,-.788,0;5.1982,6.5201,0;
Duplicates	CHEMBL5192807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192807.sdf