CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16763_t0 (13099)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey UMGQVUWXNOJOSJ-MPIMZMORNA-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 2.25

logP 3.72248

PSA 96.84

MR 89.2998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.28667

PM7_Total_Energy_ev -3683.42044

PM7_Electronic_Energy_ev -25651.1204

PM7_Dipole_Debye 2.39689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 341.41

PM7_COSMO_Volue_cubic_ang 375.49

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.444182914572864

OPENEYE_Name (~{E},1~{Z})-2-cyano-3-(3,4-dihydroxyphenyl)-~{N}-[(1~{S})-1-phenylethyl]prop-2-enimidic acid

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

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

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/h23H

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-/m0/s1

AuxInfo 1/1/N:17,2,3,4,6,7,5,8,14,9,1,18,10,11,15,12,13,16,19,20,21,22,23/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;w16s18;s12;s13;s16;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s17;s17;s18;s21;s22;s23;/rC:-3,4.7425,0;;-.8675,.4975,0;.8675,.4975,0;-4.5013,2.1451,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5013,2.1407,0;-4.5039,3.8802,0;-4,3.0104,0;0,2.0104,0;-6.0052,3.0105,0;-5.509,3.8847,0;-3,3.0104,0;-2.5,3.8764,0;-1.5,3.8764,0;0,4.0104,0;0,3.0104,0;-3.5,5.6085,0;-1,3.0104,0;-7.0051,3.0061,0;-6.0103,4.75,0;-1,4.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2506,1.7124,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.75,1.707,0;-4.2532,4.3128,0;-2.75,2.5774,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-7.2532,2.572,0;-6.5103,4.7492,0;-1.25,5.1755,0;

Duplicates DB16763_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16763_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16763_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16763_t0.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	UMGQVUWXNOJOSJ-MPIMZMORNA-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	2.25
logP	3.72248
PSA	96.84
MR	89.2998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.28667
PM7_Total_Energy_ev	-3683.42044
PM7_Electronic_Energy_ev	-25651.1204
PM7_Dipole_Debye	2.39689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	341.41
PM7_COSMO_Volue_cubic_ang	375.49
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.444182914572864
OPENEYE_Name	(~{E},1~{Z})-2-cyano-3-(3,4-dihydroxyphenyl)-~{N}-[(1~{S})-1-phenylethyl]prop-2-enimidic acid
SMILES	C(#N)C(=Cc1ccc(c(c1)O)O)C(=NC(c2ccccc2)C)O
Canonical_SMILES	N#C/C(=Cc1ccc(c(c1)O)O)/C(=N/[C@H](c1ccccc1)C)/O
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/h23H
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-/m0/s1
AuxInfo	1/1/N:17,2,3,4,6,7,5,8,14,9,1,18,10,11,15,12,13,16,19,20,21,22,23/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;w16s18;s12;s13;s16;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s17;s17;s18;s21;s22;s23;/rC:-3,4.7425,0;;-.8675,.4975,0;.8675,.4975,0;-4.5013,2.1451,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5013,2.1407,0;-4.5039,3.8802,0;-4,3.0104,0;0,2.0104,0;-6.0052,3.0105,0;-5.509,3.8847,0;-3,3.0104,0;-2.5,3.8764,0;-1.5,3.8764,0;0,4.0104,0;0,3.0104,0;-3.5,5.6085,0;-1,3.0104,0;-7.0051,3.0061,0;-6.0103,4.75,0;-1,4.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2506,1.7124,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.75,1.707,0;-4.2532,4.3128,0;-2.75,2.5774,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-7.2532,2.572,0;-6.5103,4.7492,0;-1.25,5.1755,0;
Duplicates	DB16763_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16763_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16763_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16763_t0.sdf