CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199104 (2542051)

Formula C₁₆H₁₁NO₄

MW 281.27

InChIKey PHKPUZIVMAGAJF-HCKMINDGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

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 2.34

logP 2.7228

PSA 83.3

MR 78.6642

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.84656

PM7_Total_Energy_ev -3479.71941

PM7_Electronic_Energy_ev -21816.7199

PM7_Dipole_Debye 7.47796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 298.64

PM7_COSMO_Volue_cubic_ang 316.86

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -5.32

PM7_Electronigativity_ev 5.32

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 3.423953544640697

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

SMILES c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3cccc(c3)O

Canonical_SMILES Oc1cccc(c1)/C=C/C(=O)c1cccc2c1oc(=O)[nH]2

InChI 1/C16H11NO4/c18-11-4-1-3-10(9-11)7-8-14(19)12-5-2-6-13-15(12)21-16(20)17-13/h1-9,18H,(H,17,20)/f/h17H

InChI_3D 1S/C16H11NO4/c18-11-4-1-3-10(9-11)7-8-14(19)12-5-2-6-13-15(12)21-16(20)17-13/h1-9,18H,(H,17,20)/b8-7+

AuxInfo 1/1/N:2,1,4,6,3,5,14,15,7,8,12,9,10,16,11,13,17,21,19,18,20/F:m/rA:32nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;d5;d9s10;d6s7;;s8;w14;s9s15;s10s13;d13;d16;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s17;s21;/rC:;3.4654,6.0176,0;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;4.3366,5.5163,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.344,4.5112,0;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;5.2108,4.0124,0;-.4327,-.2506,0;3.4639,6.5176,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;4.7685,5.7682,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;2.8483,-.788,0;5.6434,4.263,0;

Duplicates CHEMBL5199104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199104.sdf

Formula	C₁₆H₁₁NO₄
MW	281.27
InChIKey	PHKPUZIVMAGAJF-HCKMINDGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
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	2.34
logP	2.7228
PSA	83.3
MR	78.6642
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.84656
PM7_Total_Energy_ev	-3479.71941
PM7_Electronic_Energy_ev	-21816.7199
PM7_Dipole_Debye	7.47796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	298.64
PM7_COSMO_Volue_cubic_ang	316.86
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-5.32
PM7_Electronigativity_ev	5.32
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	3.423953544640697
OPENEYE_Name	7-[(~{E})-3-(3-hydroxyphenyl)prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3cccc(c3)O
Canonical_SMILES	Oc1cccc(c1)/C=C/C(=O)c1cccc2c1oc(=O)[nH]2
InChI	1/C16H11NO4/c18-11-4-1-3-10(9-11)7-8-14(19)12-5-2-6-13-15(12)21-16(20)17-13/h1-9,18H,(H,17,20)/f/h17H
InChI_3D	1S/C16H11NO4/c18-11-4-1-3-10(9-11)7-8-14(19)12-5-2-6-13-15(12)21-16(20)17-13/h1-9,18H,(H,17,20)/b8-7+
AuxInfo	1/1/N:2,1,4,6,3,5,14,15,7,8,12,9,10,16,11,13,17,21,19,18,20/F:m/rA:32nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;d5;d9s10;d6s7;;s8;w14;s9s15;s10s13;d13;d16;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s17;s21;/rC:;3.4654,6.0176,0;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;4.3366,5.5163,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.344,4.5112,0;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;5.2108,4.0124,0;-.4327,-.2506,0;3.4639,6.5176,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;4.7685,5.7682,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;2.8483,-.788,0;5.6434,4.263,0;
Duplicates	CHEMBL5199104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199104.sdf