CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198476 (2541398)

Formula C₁₆H₁₁NO₅

MW 297.27

InChIKey FLXOBTLPWYWXRH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.4284

PSA 103.53

MR 80.6872

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.00017

PM7_Total_Energy_ev -3774.86985

PM7_Electronic_Energy_ev -23843.84255

PM7_Dipole_Debye 4.70623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 308.08

PM7_COSMO_Volue_cubic_ang 327.75

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.339797730433683

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

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

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

InChI 1/C16H11NO5/c18-12(6-4-9-5-7-13(19)14(20)8-9)10-2-1-3-11-15(10)22-16(21)17-11/h1-8,19-20H,(H,17,21)/f/h17H

InChI_3D 1S/C16H11NO5/c18-12(6-4-9-5-7-13(19)14(20)8-9)10-2-1-3-11-15(10)22-16(21)17-11/h1-8,19-20H,(H,17,21)/b6-4+

AuxInfo 1/1/N:1,2,4,14,3,15,5,6,7,8,9,16,11,12,10,13,17,19,21,22,18,20/F:m/rA:33nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/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;s22;/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;5.6434,4.263,0;

Duplicates CHEMBL5198476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198476.sdf

Formula	C₁₆H₁₁NO₅
MW	297.27
InChIKey	FLXOBTLPWYWXRH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.4284
PSA	103.53
MR	80.6872
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.00017
PM7_Total_Energy_ev	-3774.86985
PM7_Electronic_Energy_ev	-23843.84255
PM7_Dipole_Debye	4.70623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	308.08
PM7_COSMO_Volue_cubic_ang	327.75
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.339797730433683
OPENEYE_Name	7-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3ccc(c(c3)O)O
Canonical_SMILES	O=c1oc2c([nH]1)cccc2C(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C16H11NO5/c18-12(6-4-9-5-7-13(19)14(20)8-9)10-2-1-3-11-15(10)22-16(21)17-11/h1-8,19-20H,(H,17,21)/f/h17H
InChI_3D	1S/C16H11NO5/c18-12(6-4-9-5-7-13(19)14(20)8-9)10-2-1-3-11-15(10)22-16(21)17-11/h1-8,19-20H,(H,17,21)/b6-4+
AuxInfo	1/1/N:1,2,4,14,3,15,5,6,7,8,9,16,11,12,10,13,17,19,21,22,18,20/F:m/rA:33nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/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;s22;/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;5.6434,4.263,0;
Duplicates	CHEMBL5198476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198476.sdf