CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17061_t1 (13318)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey DXYFUFRXRMLGAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 1.9258

PSA 78.11

MR 90.5059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.53706

PM7_Total_Energy_ev -3710.46162

PM7_Electronic_Energy_ev -27605.05086

PM7_Dipole_Debye 6.04504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.858

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 331.59

PM7_COSMO_Volue_cubic_ang 374.94

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 7.858

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 2.672050312455617

OPENEYE_Name ethyl (5~{E})-5-[(2-hydroxy-1~{H}-indol-3-yl)methylene]-4-methyl-2-methylene-pyrrole-3-carboxylate

SMILES c1ccc2c(c1)c(c([nH]2)O)C=c3c(c(c(=C)[nH]3)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cccc3)/c1C

InChI 1/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19-21H,3-4H2,1-2H3

InChI_3D 1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19-21H,3-4H2,1-2H3/b15-9+

AuxInfo 1/0/N:17,15,16,18,1,2,3,4,13,7,10,5,11,8,9,6,12,14,19,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s6;s5;d11;w9s11;s6;s7;d10;;s17;s9s10;s8s12;s12;d14;s14s18;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.6171,-2.9962,0;4.6209,-3.0994,0;1.736,1.0058,0;4.2126,-2.1848,0;5.8238,-2.0179,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;6.2861,-3.7394,0;4.1207,-3.9653,0;6.7381,-1.6128,0;7.315,-6.1769,0;6.646,-5.4337,0;4.9599,-1.5134,0;2.6938,1.3169,0;4.2858,.5024,0;7.2643,-3.5316,0;5.9769,-4.6904,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8999,-2.3484,0;3.6877,-3.7152,0;4.5536,-4.2154,0;3.8706,-4.3983,0;7.1421,-1.9075,0;6.7913,-1.1157,0;6.9434,-6.5114,0;7.6495,-6.5485,0;7.6866,-5.8424,0;6.2743,-5.7682,0;7.0176,-5.0992,0;4.9091,-1.016,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB17061_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t1.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	DXYFUFRXRMLGAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	1.9258
PSA	78.11
MR	90.5059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.53706
PM7_Total_Energy_ev	-3710.46162
PM7_Electronic_Energy_ev	-27605.05086
PM7_Dipole_Debye	6.04504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.858
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	331.59
PM7_COSMO_Volue_cubic_ang	374.94
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	7.858
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	2.672050312455617
OPENEYE_Name	ethyl (5~{E})-5-[(2-hydroxy-1~{H}-indol-3-yl)methylene]-4-methyl-2-methylene-pyrrole-3-carboxylate
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=c3c(c(c(=C)[nH]3)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cccc3)/c1C
InChI	1/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19-21H,3-4H2,1-2H3
InChI_3D	1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19-21H,3-4H2,1-2H3/b15-9+
AuxInfo	1/0/N:17,15,16,18,1,2,3,4,13,7,10,5,11,8,9,6,12,14,19,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s6;s5;d11;w9s11;s6;s7;d10;;s17;s9s10;s8s12;s12;d14;s14s18;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.6171,-2.9962,0;4.6209,-3.0994,0;1.736,1.0058,0;4.2126,-2.1848,0;5.8238,-2.0179,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;6.2861,-3.7394,0;4.1207,-3.9653,0;6.7381,-1.6128,0;7.315,-6.1769,0;6.646,-5.4337,0;4.9599,-1.5134,0;2.6938,1.3169,0;4.2858,.5024,0;7.2643,-3.5316,0;5.9769,-4.6904,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8999,-2.3484,0;3.6877,-3.7152,0;4.5536,-4.2154,0;3.8706,-4.3983,0;7.1421,-1.9075,0;6.7913,-1.1157,0;6.9434,-6.5114,0;7.6495,-6.5485,0;7.6866,-5.8424,0;6.2743,-5.7682,0;7.0176,-5.0992,0;4.9091,-1.016,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB17061_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t1.sdf