CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108346 (8909)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey NJOILPICWPRWIC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.2855

PSA 55.4

MR 80.1947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.43341

PM7_Total_Energy_ev -3362.34701

PM7_Electronic_Energy_ev -23592.76894

PM7_Dipole_Debye 5.27643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 299

PM7_COSMO_Volue_cubic_ang 329.65

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.7712837896164757

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

SMILES c1ccc(cc1)C(=O)Nc2c(ccc3c2OCCC3=O)C

Canonical_SMILES O=C(c1ccccc1)Nc1c(C)ccc2c1OCCC2=O

InChI 1/C17H15NO3/c1-11-7-8-13-14(19)9-10-21-16(13)15(11)18-17(20)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H15NO3/c1-11-7-8-13-14(19)9-10-21-16(13)15(11)18-17(20)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,18,20)

AuxInfo 1/1/N:17,1,2,3,5,6,7,4,15,16,10,9,8,13,11,12,14,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s8;s9;s13;s15;s10;s11s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;/rC:1.7324,6.0245,0;.8651,5.5267,0;2.6001,5.5273,0;.868,-.4978,0;.8655,4.5215,0;2.6005,4.5221,0;;1.736,-.0012,0;1.7331,4.0141,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.7323,6.5245,0;.4324,5.7772,0;3.0327,5.7781,0;.8677,-.9978,0;.4318,4.2726,0;3.0343,4.2735,0;-.4327,-.2506,0;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;.4345,2.7636,0;

Duplicates CHEMBL108346

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108346.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	NJOILPICWPRWIC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.2855
PSA	55.4
MR	80.1947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.43341
PM7_Total_Energy_ev	-3362.34701
PM7_Electronic_Energy_ev	-23592.76894
PM7_Dipole_Debye	5.27643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	299
PM7_COSMO_Volue_cubic_ang	329.65
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.7712837896164757
OPENEYE_Name	~{N}-(7-methyl-4-oxo-chroman-8-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2c(ccc3c2OCCC3=O)C
Canonical_SMILES	O=C(c1ccccc1)Nc1c(C)ccc2c1OCCC2=O
InChI	1/C17H15NO3/c1-11-7-8-13-14(19)9-10-21-16(13)15(11)18-17(20)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H15NO3/c1-11-7-8-13-14(19)9-10-21-16(13)15(11)18-17(20)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,18,20)
AuxInfo	1/1/N:17,1,2,3,5,6,7,4,15,16,10,9,8,13,11,12,14,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s8;s9;s13;s15;s10;s11s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;/rC:1.7324,6.0245,0;.8651,5.5267,0;2.6001,5.5273,0;.868,-.4978,0;.8655,4.5215,0;2.6005,4.5221,0;;1.736,-.0012,0;1.7331,4.0141,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.7323,6.5245,0;.4324,5.7772,0;3.0327,5.7781,0;.8677,-.9978,0;.4318,4.2726,0;3.0343,4.2735,0;-.4327,-.2506,0;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;.4345,2.7636,0;
Duplicates	CHEMBL108346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108346.sdf