CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195128 (2537803)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey BZCFFWCRBDNCMJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.928

PSA 51.47

MR 98.9687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.57614

PM7_Total_Energy_ev -3934.38292

PM7_Electronic_Energy_ev -28731.53725

PM7_Dipole_Debye 3.65511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 368.49

PM7_COSMO_Volue_cubic_ang 401.01

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.8139341044970108

OPENEYE_Name ~{N}-[4-(benzofuran-2-yl)phenyl]-2-tetrahydropyran-4-yl-acetamide

SMILES c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)CC4CCOCC4

Canonical_SMILES O=C(Nc1ccc(cc1)c1cc2c(o1)cccc2)CC1CCOCC1

InChI 1/C21H21NO3/c23-21(13-15-9-11-24-12-10-15)22-18-7-5-16(6-8-18)20-14-17-3-1-2-4-19(17)25-20/h1-8,14-15H,9-13H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H21NO3/c23-21(13-15-9-11-24-12-10-15)22-18-7-5-16(6-8-18)20-14-17-3-1-2-4-19(17)25-20/h1-8,14-15H,9-13H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,16,17,18,19,21,9,20,11,10,12,13,14,15,22,23,25,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3s9;s4d5;s6d7;d8s10;d9s11;;;;s16;s17;s16s17;s15s20;s12s15;d15;s13s14;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;7.7961,1.3686,0;11.4845,1.7145,0;10.3706,.3842,0;12.2552,1.0691,0;11.1413,-.2611,0;10.5461,1.3687,0;8.7961,1.3686,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;12.0875,.0781,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;2.8483,-.788,0;11.2332,2.1467,0;11.8669,2.0366,0;10.1207,-.0488,0;9.901,.5557,0;12.5039,1.5029,0;12.7259,.9004,0;11.3901,-.6948,0;10.758,-.5821,0;10.4583,1.861,0;8.7961,1.8686,0;8.7962,.8686,0;7.5462,.0695,0;

Duplicates CHEMBL5195128

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195128.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	BZCFFWCRBDNCMJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.928
PSA	51.47
MR	98.9687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.57614
PM7_Total_Energy_ev	-3934.38292
PM7_Electronic_Energy_ev	-28731.53725
PM7_Dipole_Debye	3.65511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	368.49
PM7_COSMO_Volue_cubic_ang	401.01
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.8139341044970108
OPENEYE_Name	~{N}-[4-(benzofuran-2-yl)phenyl]-2-tetrahydropyran-4-yl-acetamide
SMILES	c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)CC4CCOCC4
Canonical_SMILES	O=C(Nc1ccc(cc1)c1cc2c(o1)cccc2)CC1CCOCC1
InChI	1/C21H21NO3/c23-21(13-15-9-11-24-12-10-15)22-18-7-5-16(6-8-18)20-14-17-3-1-2-4-19(17)25-20/h1-8,14-15H,9-13H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H21NO3/c23-21(13-15-9-11-24-12-10-15)22-18-7-5-16(6-8-18)20-14-17-3-1-2-4-19(17)25-20/h1-8,14-15H,9-13H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,16,17,18,19,21,9,20,11,10,12,13,14,15,22,23,25,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3s9;s4d5;s6d7;d8s10;d9s11;;;;s16;s17;s16s17;s15s20;s12s15;d15;s13s14;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;7.7961,1.3686,0;11.4845,1.7145,0;10.3706,.3842,0;12.2552,1.0691,0;11.1413,-.2611,0;10.5461,1.3687,0;8.7961,1.3686,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;12.0875,.0781,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;2.8483,-.788,0;11.2332,2.1467,0;11.8669,2.0366,0;10.1207,-.0488,0;9.901,.5557,0;12.5039,1.5029,0;12.7259,.9004,0;11.3901,-.6948,0;10.758,-.5821,0;10.4583,1.861,0;8.7961,1.8686,0;8.7962,.8686,0;7.5462,.0695,0;
Duplicates	CHEMBL5195128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195128.sdf