CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191604 (2533940)

Formula C₂₁H₁₇NO₄

MW 347.37

InChIKey BNDHHKHUXGOSEB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.7137

PSA 75.63

MR 98.6652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.23428

PM7_Total_Energy_ev -4175.25097

PM7_Electronic_Energy_ev -32585.68872

PM7_Dipole_Debye 2.12296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 339.07

PM7_COSMO_Volue_cubic_ang 406.21

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.8633346398980244

OPENEYE_Name 2-(2-benzoylphenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1ccc(cc1)C(=O)c2ccccc2OCC(=O)Nc3ccc(cc3)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1ccccc1C(=O)c1ccccc1

InChI 1/C21H17NO4/c23-17-12-10-16(11-13-17)22-20(24)14-26-19-9-5-4-8-18(19)21(25)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,22,24)/f/h22H

InChI_3D 1S/C21H17NO4/c23-17-12-10-16(11-13-17)22-20(24)14-26-19-9-5-4-8-18(19)21(25)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,22,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,21,14,16,17,15,18,20,19,22,25,24,23,26/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;s12d13;d11s15;s14s15;;s20;s16s20;d19;d20;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-2.607,5.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-1.7438,9.7605,0;-.0088,9.7656,0;-1.738,5.7604,0;-1.7468,10.7657,0;-.0118,10.7708,0;0,2.0104,0;-.866,4.2604,0;-.8749,9.2655,0;-.8808,11.2759,0;-.8631,5.2655,0;0,3.7604,0;-.0044,7.7681,0;-.0015,6.7681,0;-.8719,8.2655,0;.866,4.2604,0;.8601,8.2706,0;-.8837,12.2759,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-3.0411,5.5033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-2.1757,9.5086,0;.4246,9.5162,0;-1.7409,6.2604,0;-2.1813,11.0131,0;.4212,11.0208,0;.4985,6.7696,0;-.5015,6.7666,0;-1.3042,8.0142,0;-1.3175,12.5246,0;

Duplicates CHEMBL5191604

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191604.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191604.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191604.sdf

Formula	C₂₁H₁₇NO₄
MW	347.37
InChIKey	BNDHHKHUXGOSEB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.7137
PSA	75.63
MR	98.6652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.23428
PM7_Total_Energy_ev	-4175.25097
PM7_Electronic_Energy_ev	-32585.68872
PM7_Dipole_Debye	2.12296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	339.07
PM7_COSMO_Volue_cubic_ang	406.21
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.8633346398980244
OPENEYE_Name	2-(2-benzoylphenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1ccc(cc1)C(=O)c2ccccc2OCC(=O)Nc3ccc(cc3)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccccc1C(=O)c1ccccc1
InChI	1/C21H17NO4/c23-17-12-10-16(11-13-17)22-20(24)14-26-19-9-5-4-8-18(19)21(25)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,22,24)/f/h22H
InChI_3D	1S/C21H17NO4/c23-17-12-10-16(11-13-17)22-20(24)14-26-19-9-5-4-8-18(19)21(25)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,22,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,21,14,16,17,15,18,20,19,22,25,24,23,26/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;s12d13;d11s15;s14s15;;s20;s16s20;d19;d20;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-2.607,5.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-1.7438,9.7605,0;-.0088,9.7656,0;-1.738,5.7604,0;-1.7468,10.7657,0;-.0118,10.7708,0;0,2.0104,0;-.866,4.2604,0;-.8749,9.2655,0;-.8808,11.2759,0;-.8631,5.2655,0;0,3.7604,0;-.0044,7.7681,0;-.0015,6.7681,0;-.8719,8.2655,0;.866,4.2604,0;.8601,8.2706,0;-.8837,12.2759,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-3.0411,5.5033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-2.1757,9.5086,0;.4246,9.5162,0;-1.7409,6.2604,0;-2.1813,11.0131,0;.4212,11.0208,0;.4985,6.7696,0;-.5015,6.7666,0;-1.3042,8.0142,0;-1.3175,12.5246,0;
Duplicates	CHEMBL5191604
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191604.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191604.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191604.sdf