CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08562 (8174)

Formula C₁₉H₁₉NO₃

MW 309.36

InChIKey FTXJWRRYLLRFMG-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.1234

PSA 66.4

MR 92.3175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.8674

PM7_Total_Energy_ev -3662.59258

PM7_Electronic_Energy_ev -24237.7632

PM7_Dipole_Debye 5.11111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 362.07

PM7_COSMO_Volue_cubic_ang 384.42

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.6021190170155464

OPENEYE_Name 5-oxo-5-[4-[(~{E})-styryl]anilino]pentanoic acid

SMILES c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O

Canonical_SMILES O=C(Nc1ccc(cc1)/C=C/c1ccccc1)CCCC(=O)O

InChI 1/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+

AuxInfo 1/1/N:1,2,3,19,4,5,17,18,13,14,6,7,8,9,10,11,12,15,16,20,21,22,23/E:(2,3)(5,6)(11,12)(13,14)(22,23)/F:1,2,3,19,4,5,17,18,13,14,6,7,8,9,10,11,12,15,16,20,21,23,22/E:(2,3)(5,6)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;;s15;s16;s17s18;s12s15;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-1.7321,8.0208,0;-1.7321,12.0208,0;-1.7321,9.0208,0;-1.7321,11.0208,0;-1.7321,10.0208,0;-.866,7.5208,0;-2.5981,7.5208,0;-.866,12.5208,0;-2.5981,12.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-2.2321,9.0208,0;-1.2321,9.0208,0;-1.2321,11.0208,0;-2.2321,11.0208,0;-2.2321,10.0208,0;-1.2321,10.0208,0;-.433,7.7708,0;-2.5981,13.0208,0;

Duplicates DB08562

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08562.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08562.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08562.sdf

Formula	C₁₉H₁₉NO₃
MW	309.36
InChIKey	FTXJWRRYLLRFMG-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.1234
PSA	66.4
MR	92.3175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.8674
PM7_Total_Energy_ev	-3662.59258
PM7_Electronic_Energy_ev	-24237.7632
PM7_Dipole_Debye	5.11111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	362.07
PM7_COSMO_Volue_cubic_ang	384.42
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.6021190170155464
OPENEYE_Name	5-oxo-5-[4-[(~{E})-styryl]anilino]pentanoic acid
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)/C=C/c1ccccc1)CCCC(=O)O
InChI	1/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+
AuxInfo	1/1/N:1,2,3,19,4,5,17,18,13,14,6,7,8,9,10,11,12,15,16,20,21,22,23/E:(2,3)(5,6)(11,12)(13,14)(22,23)/F:1,2,3,19,4,5,17,18,13,14,6,7,8,9,10,11,12,15,16,20,21,23,22/E:(2,3)(5,6)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;;s15;s16;s17s18;s12s15;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-1.7321,8.0208,0;-1.7321,12.0208,0;-1.7321,9.0208,0;-1.7321,11.0208,0;-1.7321,10.0208,0;-.866,7.5208,0;-2.5981,7.5208,0;-.866,12.5208,0;-2.5981,12.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-2.2321,9.0208,0;-1.2321,9.0208,0;-1.2321,11.0208,0;-2.2321,11.0208,0;-2.2321,10.0208,0;-1.2321,10.0208,0;-.433,7.7708,0;-2.5981,13.0208,0;
Duplicates	DB08562
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08562.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08562.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08562.sdf