CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185585 (2527380)

Formula C₂₀H₁₅NO₃

MW 317.34

InChIKey RATBDDHMCZSNDB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

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 3.94

logP 4.501

PSA 59.31

MR 92.7287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.53575

PM7_Total_Energy_ev -3729.22347

PM7_Electronic_Energy_ev -25091.93625

PM7_Dipole_Debye 6.46018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 354.35

PM7_COSMO_Volue_cubic_ang 377.74

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.192047538042806

OPENEYE_Name ~{N}-[4-[(~{E})-3-(2-furyl)prop-2-enoyl]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)C=Cc3ccco3

Canonical_SMILES O=C(c1ccc(cc1)NC(=O)c1ccccc1)/C=C/c1ccco1

InChI 1/C20H15NO3/c22-19(13-12-18-7-4-14-24-18)15-8-10-17(11-9-15)21-20(23)16-5-2-1-3-6-16/h1-14H,(H,21,23)/f/h21H

InChI_3D 1S/C20H15NO3/c22-19(13-12-18-7-4-14-24-18)15-8-10-17(11-9-15)21-20(23)16-5-2-1-3-6-16/h1-14H,(H,21,23)/b13-12+

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,8,9,10,17,18,12,13,14,15,16,19,20,21,22,23,24/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;s7d8;d5s6;s9d10;d11;s16;w17;s13s18;s14;s15s20;d19;d20;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s21;/rC:4.1527,10.0805,0;4.8969,9.4125,0;3.2003,9.7756,0;;4.6865,8.4295,0;2.9899,8.7926,0;2.8907,4.1909,0;4.5872,3.8278,0;3.101,5.1739,0;4.7976,4.8107,0;1.0015,0,0;-.3065,.9518,0;3.6348,3.5229,0;3.7319,8.1146,0;4.0556,5.4888,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.4256,2.545,0;3.5227,7.1368,0;4.2649,6.4666,0;4.1678,1.8749,0;2.5712,6.8291,0;.5008,1.5426,0;4.2573,10.5694,0;5.3724,9.567,0;2.8297,10.1112,0;-.2944,-.4041,0;5.0586,8.0956,0;2.5137,8.6402,0;2.4152,4.0364,0;4.9579,3.4922,0;2.729,5.5078,0;5.2738,4.9632,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;2.103,2.5724,0;4.7406,6.6205,0;

Duplicates CHEMBL5185585

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185585.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185585.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185585.sdf

Formula	C₂₀H₁₅NO₃
MW	317.34
InChIKey	RATBDDHMCZSNDB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
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	3.94
logP	4.501
PSA	59.31
MR	92.7287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.53575
PM7_Total_Energy_ev	-3729.22347
PM7_Electronic_Energy_ev	-25091.93625
PM7_Dipole_Debye	6.46018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	354.35
PM7_COSMO_Volue_cubic_ang	377.74
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.192047538042806
OPENEYE_Name	~{N}-[4-[(~{E})-3-(2-furyl)prop-2-enoyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)C=Cc3ccco3
Canonical_SMILES	O=C(c1ccc(cc1)NC(=O)c1ccccc1)/C=C/c1ccco1
InChI	1/C20H15NO3/c22-19(13-12-18-7-4-14-24-18)15-8-10-17(11-9-15)21-20(23)16-5-2-1-3-6-16/h1-14H,(H,21,23)/f/h21H
InChI_3D	1S/C20H15NO3/c22-19(13-12-18-7-4-14-24-18)15-8-10-17(11-9-15)21-20(23)16-5-2-1-3-6-16/h1-14H,(H,21,23)/b13-12+
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,8,9,10,17,18,12,13,14,15,16,19,20,21,22,23,24/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;s7d8;d5s6;s9d10;d11;s16;w17;s13s18;s14;s15s20;d19;d20;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s21;/rC:4.1527,10.0805,0;4.8969,9.4125,0;3.2003,9.7756,0;;4.6865,8.4295,0;2.9899,8.7926,0;2.8907,4.1909,0;4.5872,3.8278,0;3.101,5.1739,0;4.7976,4.8107,0;1.0015,0,0;-.3065,.9518,0;3.6348,3.5229,0;3.7319,8.1146,0;4.0556,5.4888,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.4256,2.545,0;3.5227,7.1368,0;4.2649,6.4666,0;4.1678,1.8749,0;2.5712,6.8291,0;.5008,1.5426,0;4.2573,10.5694,0;5.3724,9.567,0;2.8297,10.1112,0;-.2944,-.4041,0;5.0586,8.0956,0;2.5137,8.6402,0;2.4152,4.0364,0;4.9579,3.4922,0;2.729,5.5078,0;5.2738,4.9632,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;2.103,2.5724,0;4.7406,6.6205,0;
Duplicates	CHEMBL5185585
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185585.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185585.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185585.sdf