CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193201 (2535677)

Formula C₂₂H₁₅NO₄

MW 357.36

InChIKey WNFWJRMFIYVCAA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

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 3.4

logP 4.3767

PSA 79.54

MR 105.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.50541

PM7_Total_Energy_ev -4271.07614

PM7_Electronic_Energy_ev -30394.4165

PM7_Dipole_Debye 2.80449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 372.71

PM7_COSMO_Volue_cubic_ang 405.36

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.0224933124280047

OPENEYE_Name (~{E})-3-(2-hydroxyphenyl)-~{N}-(9-oxoxanthen-2-yl)prop-2-enamide

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3o2)NC(=O)C=Cc4ccccc4O

Canonical_SMILES O=C(Nc1ccc2c(c1)c(=O)c1c(o2)cccc1)/C=C/c1ccccc1O

InChI 1/C22H15NO4/c24-18-7-3-1-5-14(18)9-12-21(25)23-15-10-11-20-17(13-15)22(26)16-6-2-4-8-19(16)27-20/h1-13,24H,(H,23,25)/f/h23H

InChI_3D 1S/C22H15NO4/c24-18-7-3-1-5-14(18)9-12-21(25)23-15-10-11-20-17(13-15)22(26)16-6-2-4-8-19(16)27-20/h1-13,24H,(H,23,25)/b12-9+

AuxInfo 1/1/N:2,1,4,3,6,5,10,8,20,7,9,21,11,14,15,12,13,18,16,17,22,19,23,27,25,24,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;d5;s11;d6;s7d11;d8s12;s9d13;d10s14;s12s13;s14;w20;s21;s15s22;d19;d22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s27;/rC:;8.68,5.0057,0;0,-1.0057,0;9.5486,4.5102,0;.8679,.5079,0;7.8136,4.5062,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;9.5509,3.505,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.8159,3.501,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.6845,2.9953,0;2.6012,.5067,0;6.9495,3.0016,0;6.9488,2.0016,0;6.0824,1.5022,0;6.0818,.5022,0;2.5985,1.5067,0;5.2168,2.0028,0;2.6038,-1.5046,0;8.6868,1.9953,0;-.4337,.2487,0;8.6788,5.5057,0;-.4326,-1.2564,0;9.9807,4.7618,0;.8679,1.0079,0;7.3804,4.7559,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;9.9852,3.2572,0;4.3406,1.0094,0;6.5167,3.2519,0;7.3817,1.7513,0;6.5146,.2519,0;9.1204,1.7463,0;

Duplicates CHEMBL5193201

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193201.sdf

Formula	C₂₂H₁₅NO₄
MW	357.36
InChIKey	WNFWJRMFIYVCAA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
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	3.4
logP	4.3767
PSA	79.54
MR	105.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.50541
PM7_Total_Energy_ev	-4271.07614
PM7_Electronic_Energy_ev	-30394.4165
PM7_Dipole_Debye	2.80449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	372.71
PM7_COSMO_Volue_cubic_ang	405.36
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.0224933124280047
OPENEYE_Name	(~{E})-3-(2-hydroxyphenyl)-~{N}-(9-oxoxanthen-2-yl)prop-2-enamide
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3o2)NC(=O)C=Cc4ccccc4O
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(=O)c1c(o2)cccc1)/C=C/c1ccccc1O
InChI	1/C22H15NO4/c24-18-7-3-1-5-14(18)9-12-21(25)23-15-10-11-20-17(13-15)22(26)16-6-2-4-8-19(16)27-20/h1-13,24H,(H,23,25)/f/h23H
InChI_3D	1S/C22H15NO4/c24-18-7-3-1-5-14(18)9-12-21(25)23-15-10-11-20-17(13-15)22(26)16-6-2-4-8-19(16)27-20/h1-13,24H,(H,23,25)/b12-9+
AuxInfo	1/1/N:2,1,4,3,6,5,10,8,20,7,9,21,11,14,15,12,13,18,16,17,22,19,23,27,25,24,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;d5;s11;d6;s7d11;d8s12;s9d13;d10s14;s12s13;s14;w20;s21;s15s22;d19;d22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s27;/rC:;8.68,5.0057,0;0,-1.0057,0;9.5486,4.5102,0;.8679,.5079,0;7.8136,4.5062,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;9.5509,3.505,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.8159,3.501,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.6845,2.9953,0;2.6012,.5067,0;6.9495,3.0016,0;6.9488,2.0016,0;6.0824,1.5022,0;6.0818,.5022,0;2.5985,1.5067,0;5.2168,2.0028,0;2.6038,-1.5046,0;8.6868,1.9953,0;-.4337,.2487,0;8.6788,5.5057,0;-.4326,-1.2564,0;9.9807,4.7618,0;.8679,1.0079,0;7.3804,4.7559,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;9.9852,3.2572,0;4.3406,1.0094,0;6.5167,3.2519,0;7.3817,1.7513,0;6.5146,.2519,0;9.1204,1.7463,0;
Duplicates	CHEMBL5193201
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193201.sdf