CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16773 (13107)

Formula C₁₉H₁₈N₂O₃

MW 322.36

InChIKey GSQOBTOAOGXIFL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.14468

PSA 93.35

MR 91.8517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.12898

PM7_Total_Energy_ev -3833.97271

PM7_Electronic_Energy_ev -26858.91967

PM7_Dipole_Debye 1.62219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 362.72

PM7_COSMO_Volue_cubic_ang 399.13

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.4393731474503895

OPENEYE_Name (~{E})-2-cyano-3-(3,4-dihydroxyphenyl)-~{N}-(3-phenylpropyl)prop-2-enamide

SMILES C(#N)C(=Cc1ccc(c(c1)O)O)C(=O)NCCCc2ccccc2

Canonical_SMILES N#C/C(=Cc1ccc(c(c1)O)O)/C(=O)NCCCc1ccccc1

InChI 1/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/f/h21H

InChI_3D 1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+

AuxInfo 1/1/N:2,3,4,18,6,7,17,5,8,19,14,9,1,11,10,15,12,13,16,20,21,23,24,22/E:(2,3)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s8;s9d12;s10;s1w14;s15;s11;s17;s18;t1;s16s19;d16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s17;s18;s18;s19;s19;s21;s23;s24;/rC:0,8.0104,0;;-.8675,.4975,0;.8675,.4975,0;-2.5974,9.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6017,10.5117,0;-.8623,9.5143,0;-1.7321,9.0104,0;0,2.0104,0;-1.7319,11.0156,0;-.8578,10.5194,0;-1.7321,8.0104,0;-.866,7.5104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;.866,8.5104,0;0,6.0104,0;-1.7321,6.0104,0;-1.7363,12.0155,0;.0075,11.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,9.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,10.7604,0;-.4296,9.2636,0;-2.1651,7.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.433,6.2604,0;-2.1704,12.2636,0;.0068,11.5207,0;

Duplicates DB16773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16773.sdf

Formula	C₁₉H₁₈N₂O₃
MW	322.36
InChIKey	GSQOBTOAOGXIFL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.14468
PSA	93.35
MR	91.8517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.12898
PM7_Total_Energy_ev	-3833.97271
PM7_Electronic_Energy_ev	-26858.91967
PM7_Dipole_Debye	1.62219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	362.72
PM7_COSMO_Volue_cubic_ang	399.13
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.4393731474503895
OPENEYE_Name	(~{E})-2-cyano-3-(3,4-dihydroxyphenyl)-~{N}-(3-phenylpropyl)prop-2-enamide
SMILES	C(#N)C(=Cc1ccc(c(c1)O)O)C(=O)NCCCc2ccccc2
Canonical_SMILES	N#C/C(=Cc1ccc(c(c1)O)O)/C(=O)NCCCc1ccccc1
InChI	1/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/f/h21H
InChI_3D	1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+
AuxInfo	1/1/N:2,3,4,18,6,7,17,5,8,19,14,9,1,11,10,15,12,13,16,20,21,23,24,22/E:(2,3)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s8;s9d12;s10;s1w14;s15;s11;s17;s18;t1;s16s19;d16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s17;s18;s18;s19;s19;s21;s23;s24;/rC:0,8.0104,0;;-.8675,.4975,0;.8675,.4975,0;-2.5974,9.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6017,10.5117,0;-.8623,9.5143,0;-1.7321,9.0104,0;0,2.0104,0;-1.7319,11.0156,0;-.8578,10.5194,0;-1.7321,8.0104,0;-.866,7.5104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;.866,8.5104,0;0,6.0104,0;-1.7321,6.0104,0;-1.7363,12.0155,0;.0075,11.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,9.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,10.7604,0;-.4296,9.2636,0;-2.1651,7.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.433,6.2604,0;-2.1704,12.2636,0;.0068,11.5207,0;
Duplicates	DB16773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16773.sdf