CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197232 (2540091)

Formula C₁₆H₁₅NO₃

MW 269.3

InChIKey HFXDMBQVSKBZRV-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.5813

PSA 58.56

MR 76.6087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.49729

PM7_Total_Energy_ev -3239.7453

PM7_Electronic_Energy_ev -21433.74376

PM7_Dipole_Debye 3.80269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 296.61

PM7_COSMO_Volue_cubic_ang 317.83

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.389839762611276

OPENEYE_Name 2-(2,3-dihydrobenzofuran-5-yl)-~{N}-(3-hydroxyphenyl)acetamide

SMILES c1cc(cc(c1)O)NC(=O)Cc2ccc3c(c2)CCO3

Canonical_SMILES O=C(Nc1cccc(c1)O)Cc1ccc2c(c1)CCO2

InChI 1/C16H15NO3/c18-14-3-1-2-13(10-14)17-16(19)9-11-4-5-15-12(8-11)6-7-20-15/h1-5,8,10,18H,6-7,9H2,(H,17,19)/f/h17H

InChI_3D 1S/C16H15NO3/c18-14-3-1-2-13(10-14)17-16(19)9-11-4-5-15-12(8-11)6-7-20-15/h1-5,8,10,18H,6-7,9H2,(H,17,19)

AuxInfo 1/1/N:1,3,5,2,4,14,15,6,16,7,9,8,10,12,11,13,17,20,18,19/F:m/rA:35nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6;s2d6;s3d7;s4d8;d5s7;;s8;s14;s9s13;s10s13;d13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s20;/rC:-3.4576,-4.0088,0;0,1.0058,0;-2.5945,-3.5038,0;.868,1.5138,0;-4.3296,-3.5087,0;.868,-.4978,0;-3.4664,-2.0037,0;1.736,-.0012,0;;-2.5945,-2.5038,0;1.736,1.0058,0;-4.3384,-2.5036,0;-1.7306,-1.0025,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;-1.7292,-2.0025,0;-2.5974,-.5038,0;2.6938,1.3169,0;-5.2059,-2.0061,0;-3.4554,-4.5088,0;-.4337,1.2545,0;-2.1607,-3.7525,0;.868,2.0138,0;-4.7611,-3.7613,0;.8677,-.9978,0;-3.4664,-1.5037,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2958,-2.2519,0;-5.6382,-2.2574,0;

Duplicates CHEMBL5197232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197232.sdf

Formula	C₁₆H₁₅NO₃
MW	269.3
InChIKey	HFXDMBQVSKBZRV-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.5813
PSA	58.56
MR	76.6087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.49729
PM7_Total_Energy_ev	-3239.7453
PM7_Electronic_Energy_ev	-21433.74376
PM7_Dipole_Debye	3.80269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	296.61
PM7_COSMO_Volue_cubic_ang	317.83
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.389839762611276
OPENEYE_Name	2-(2,3-dihydrobenzofuran-5-yl)-~{N}-(3-hydroxyphenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc3c(c2)CCO3
Canonical_SMILES	O=C(Nc1cccc(c1)O)Cc1ccc2c(c1)CCO2
InChI	1/C16H15NO3/c18-14-3-1-2-13(10-14)17-16(19)9-11-4-5-15-12(8-11)6-7-20-15/h1-5,8,10,18H,6-7,9H2,(H,17,19)/f/h17H
InChI_3D	1S/C16H15NO3/c18-14-3-1-2-13(10-14)17-16(19)9-11-4-5-15-12(8-11)6-7-20-15/h1-5,8,10,18H,6-7,9H2,(H,17,19)
AuxInfo	1/1/N:1,3,5,2,4,14,15,6,16,7,9,8,10,12,11,13,17,20,18,19/F:m/rA:35nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6;s2d6;s3d7;s4d8;d5s7;;s8;s14;s9s13;s10s13;d13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s20;/rC:-3.4576,-4.0088,0;0,1.0058,0;-2.5945,-3.5038,0;.868,1.5138,0;-4.3296,-3.5087,0;.868,-.4978,0;-3.4664,-2.0037,0;1.736,-.0012,0;;-2.5945,-2.5038,0;1.736,1.0058,0;-4.3384,-2.5036,0;-1.7306,-1.0025,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;-1.7292,-2.0025,0;-2.5974,-.5038,0;2.6938,1.3169,0;-5.2059,-2.0061,0;-3.4554,-4.5088,0;-.4337,1.2545,0;-2.1607,-3.7525,0;.868,2.0138,0;-4.7611,-3.7613,0;.8677,-.9978,0;-3.4664,-1.5037,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2958,-2.2519,0;-5.6382,-2.2574,0;
Duplicates	CHEMBL5197232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197232.sdf