CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197491 (2540357)

Formula C₂₃H₁₇NO₄

MW 371.39

InChIKey SNDUTWRHKIMMLF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.6797

PSA 68.54

MR 110.407

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.56937

PM7_Total_Energy_ev -4420.49434

PM7_Electronic_Energy_ev -32551.12454

PM7_Dipole_Debye 2.49281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 388.85

PM7_COSMO_Volue_cubic_ang 428.39

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.0607835591920227

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

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3o2)NC(=O)C=Cc4ccccc4OC

Canonical_SMILES COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)c(=O)c1c(o2)cccc1

InChI 1/C23H17NO4/c1-27-19-8-4-2-6-15(19)10-13-22(25)24-16-11-12-21-18(14-16)23(26)17-7-3-5-9-20(17)28-21/h2-14H,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H17NO4/c1-27-19-8-4-2-6-15(19)10-13-22(25)24-16-11-12-21-18(14-16)23(26)17-7-3-5-9-20(17)28-21/h2-14H,1H3,(H,24,25)/b13-10+

AuxInfo 1/1/N:23,2,1,4,3,6,5,10,8,20,7,9,21,11,14,15,12,13,18,16,17,22,19,24,26,25,28,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;d5;s11;d6;s7d11;d8s12;s9d13;d10s14;s12s13;s14;w20;s21;;s15s22;d19;d22;s16s17;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s24;/rC:;11.281,.4935,0;0,-1.0057,0;11.2875,1.4935,0;.8679,.5079,0;10.4146,-.0059,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.4188,1.9992,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;9.5459,.4998,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.5436,1.505,0;2.6012,.5067,0;8.6795,.0004,0;7.8138,.501,0;6.9475,.0016,0;8.683,3.0081,0;6.0818,.5022,0;2.5985,1.5067,0;6.9468,-.9984,0;2.6038,-1.5046,0;8.6794,2.0081,0;-.4337,.2487,0;11.7131,.2419,0;-.4326,-1.2564,0;11.7218,1.7413,0;.8679,1.0079,0;10.4135,-.5059,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.4221,2.4992,0;4.3406,1.0094,0;8.6792,-.4996,0;7.8142,1.001,0;9.183,3.0063,0;8.183,3.0099,0;8.6848,3.5081,0;6.0821,1.0022,0;

Duplicates CHEMBL5197491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197491.sdf

Formula	C₂₃H₁₇NO₄
MW	371.39
InChIKey	SNDUTWRHKIMMLF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.6797
PSA	68.54
MR	110.407
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.56937
PM7_Total_Energy_ev	-4420.49434
PM7_Electronic_Energy_ev	-32551.12454
PM7_Dipole_Debye	2.49281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	388.85
PM7_COSMO_Volue_cubic_ang	428.39
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.0607835591920227
OPENEYE_Name	(~{E})-3-(2-methoxyphenyl)-~{N}-(9-oxoxanthen-2-yl)prop-2-enamide
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3o2)NC(=O)C=Cc4ccccc4OC
Canonical_SMILES	COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)c(=O)c1c(o2)cccc1
InChI	1/C23H17NO4/c1-27-19-8-4-2-6-15(19)10-13-22(25)24-16-11-12-21-18(14-16)23(26)17-7-3-5-9-20(17)28-21/h2-14H,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H17NO4/c1-27-19-8-4-2-6-15(19)10-13-22(25)24-16-11-12-21-18(14-16)23(26)17-7-3-5-9-20(17)28-21/h2-14H,1H3,(H,24,25)/b13-10+
AuxInfo	1/1/N:23,2,1,4,3,6,5,10,8,20,7,9,21,11,14,15,12,13,18,16,17,22,19,24,26,25,28,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;d5;s11;d6;s7d11;d8s12;s9d13;d10s14;s12s13;s14;w20;s21;;s15s22;d19;d22;s16s17;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s24;/rC:;11.281,.4935,0;0,-1.0057,0;11.2875,1.4935,0;.8679,.5079,0;10.4146,-.0059,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.4188,1.9992,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;9.5459,.4998,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.5436,1.505,0;2.6012,.5067,0;8.6795,.0004,0;7.8138,.501,0;6.9475,.0016,0;8.683,3.0081,0;6.0818,.5022,0;2.5985,1.5067,0;6.9468,-.9984,0;2.6038,-1.5046,0;8.6794,2.0081,0;-.4337,.2487,0;11.7131,.2419,0;-.4326,-1.2564,0;11.7218,1.7413,0;.8679,1.0079,0;10.4135,-.5059,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.4221,2.4992,0;4.3406,1.0094,0;8.6792,-.4996,0;7.8142,1.001,0;9.183,3.0063,0;8.183,3.0099,0;8.6848,3.5081,0;6.0821,1.0022,0;
Duplicates	CHEMBL5197491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197491.sdf