CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110275 (11110)

Formula C₁₈H₁₇NO₄

MW 311.34

InChIKey JHFPFULTKSPFCD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

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 2.14

logP 3.2941

PSA 64.63

MR 86.6867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.3579

PM7_Total_Energy_ev -3807.31352

PM7_Electronic_Energy_ev -27353.35985

PM7_Dipole_Debye 5.90936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 327.99

PM7_COSMO_Volue_cubic_ang 361.96

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.703218622857847

OPENEYE_Name 4-methoxy-~{N}-(7-methyl-4-oxo-chroman-8-yl)benzamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1c(C)ccc2c1OCCC2=O

InChI 1/C18H17NO4/c1-11-3-8-14-15(20)9-10-23-17(14)16(11)19-18(21)12-4-6-13(22-2)7-5-12/h3-8H,9-10H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H17NO4/c1-11-3-8-14-15(20)9-10-23-17(14)16(11)19-18(21)12-4-6-13(22-2)7-5-12/h3-8H,9-10H2,1-2H3,(H,19,21)

AuxInfo 1/1/N:17,18,4,2,3,5,6,1,15,16,9,8,12,7,13,10,11,14,19,20,21,23,22/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;d9;d7s10;s5d6;s7;s8;s13;s15;s9;;s10s14;d13;d14;s11s16;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:.868,-.4978,0;2.6005,4.5119,0;.8655,4.5113,0;;2.6001,5.5171,0;.8651,5.5165,0;1.736,-.0012,0;1.7331,4.0141,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;1.7324,6.0245,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;2.5979,7.5248,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.7321,7.0245,0;.8677,-.9978,0;3.0332,4.2614,0;.4329,4.2605,0;-.4327,-.2506,0;3.0338,5.766,0;.4313,5.7651,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;2.8481,7.0919,0;2.3478,7.9577,0;3.0309,7.775,0;.4345,2.7636,0;

Duplicates CHEMBL110275

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110275.sdf

Formula	C₁₈H₁₇NO₄
MW	311.34
InChIKey	JHFPFULTKSPFCD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
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	2.14
logP	3.2941
PSA	64.63
MR	86.6867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.3579
PM7_Total_Energy_ev	-3807.31352
PM7_Electronic_Energy_ev	-27353.35985
PM7_Dipole_Debye	5.90936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	327.99
PM7_COSMO_Volue_cubic_ang	361.96
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.703218622857847
OPENEYE_Name	4-methoxy-~{N}-(7-methyl-4-oxo-chroman-8-yl)benzamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1c(C)ccc2c1OCCC2=O
InChI	1/C18H17NO4/c1-11-3-8-14-15(20)9-10-23-17(14)16(11)19-18(21)12-4-6-13(22-2)7-5-12/h3-8H,9-10H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H17NO4/c1-11-3-8-14-15(20)9-10-23-17(14)16(11)19-18(21)12-4-6-13(22-2)7-5-12/h3-8H,9-10H2,1-2H3,(H,19,21)
AuxInfo	1/1/N:17,18,4,2,3,5,6,1,15,16,9,8,12,7,13,10,11,14,19,20,21,23,22/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;d9;d7s10;s5d6;s7;s8;s13;s15;s9;;s10s14;d13;d14;s11s16;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:.868,-.4978,0;2.6005,4.5119,0;.8655,4.5113,0;;2.6001,5.5171,0;.8651,5.5165,0;1.736,-.0012,0;1.7331,4.0141,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;1.7324,6.0245,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;2.5979,7.5248,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.7321,7.0245,0;.8677,-.9978,0;3.0332,4.2614,0;.4329,4.2605,0;-.4327,-.2506,0;3.0338,5.766,0;.4313,5.7651,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;2.8481,7.0919,0;2.3478,7.9577,0;3.0309,7.775,0;.4345,2.7636,0;
Duplicates	CHEMBL110275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110275.sdf