CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16762 (13098)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey UMGQVUWXNOJOSJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 2.19

logP 3.27308

PSA 93.35

MR 87.0447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.82238

PM7_Total_Energy_ev -3684.02709

PM7_Electronic_Energy_ev -25341.23247

PM7_Dipole_Debye 1.38537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 343.35

PM7_COSMO_Volue_cubic_ang 374.83

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.376916645768025

OPENEYE_Name (~{E})-2-cyano-3-(3,4-dihydroxyphenyl)-~{N}-[(1~{R})-1-phenylethyl]prop-2-enamide

SMILES C(#N)C(=Cc1ccc(c(c1)O)O)C(=O)NC(c2ccccc2)C

Canonical_SMILES N#C/C(=Cc1ccc(c(c1)O)O)/C(=O)N[C@@H](c1ccccc1)C

InChI 1/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1

AuxInfo 1/1/N:17,2,3,4,6,7,5,8,14,9,1,18,10,11,15,12,13,16,19,20,22,23,21/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s8;s9d12;s10;s1w14;s15;;s11s17;t1;s16s18;d16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s17;s17;s18;s20;s22;s23;/rC:-3,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-4.5013,5.6078,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5013,5.6121,0;-4.5039,3.8727,0;-4,4.7425,0;0,2.0104,0;-6.0052,4.7423,0;-5.509,3.8682,0;-3,4.7425,0;-2.5,3.8764,0;-1.5,3.8764,0;0,4.0104,0;0,3.0104,0;-3.5,2.1444,0;-1,3.0104,0;-1,4.7425,0;-7.0051,4.7467,0;-6.0103,3.0029,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2506,6.0404,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.75,6.0459,0;-4.2532,3.44,0;-2.75,5.1755,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,2.5774,0;-7.2532,5.1808,0;-6.5103,3.0036,0;

Duplicates DB16762;DB16763_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16762.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16762.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16762.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	UMGQVUWXNOJOSJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	2.19
logP	3.27308
PSA	93.35
MR	87.0447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.82238
PM7_Total_Energy_ev	-3684.02709
PM7_Electronic_Energy_ev	-25341.23247
PM7_Dipole_Debye	1.38537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	343.35
PM7_COSMO_Volue_cubic_ang	374.83
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.376916645768025
OPENEYE_Name	(~{E})-2-cyano-3-(3,4-dihydroxyphenyl)-~{N}-[(1~{R})-1-phenylethyl]prop-2-enamide
SMILES	C(#N)C(=Cc1ccc(c(c1)O)O)C(=O)NC(c2ccccc2)C
Canonical_SMILES	N#C/C(=Cc1ccc(c(c1)O)O)/C(=O)N[C@@H](c1ccccc1)C
InChI	1/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1
AuxInfo	1/1/N:17,2,3,4,6,7,5,8,14,9,1,18,10,11,15,12,13,16,19,20,22,23,21/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s8;s9d12;s10;s1w14;s15;;s11s17;t1;s16s18;d16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s17;s17;s18;s20;s22;s23;/rC:-3,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-4.5013,5.6078,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5013,5.6121,0;-4.5039,3.8727,0;-4,4.7425,0;0,2.0104,0;-6.0052,4.7423,0;-5.509,3.8682,0;-3,4.7425,0;-2.5,3.8764,0;-1.5,3.8764,0;0,4.0104,0;0,3.0104,0;-3.5,2.1444,0;-1,3.0104,0;-1,4.7425,0;-7.0051,4.7467,0;-6.0103,3.0029,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2506,6.0404,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.75,6.0459,0;-4.2532,3.44,0;-2.75,5.1755,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,2.5774,0;-7.2532,5.1808,0;-6.5103,3.0036,0;
Duplicates	DB16762;DB16763_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16762.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16762.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16762.sdf