CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17061_t0 (13317)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey PMUJUSJUVIXDQC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.4389

PSA 71.19

MR 92.5079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.13607

PM7_Total_Energy_ev -3712.42835

PM7_Electronic_Energy_ev -26913.67856

PM7_Dipole_Debye 4.36488

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 334.96

PM7_COSMO_Volue_cubic_ang 366.51

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 3.221474030798325

OPENEYE_Name ethyl 2,4-dimethyl-5-[(~{Z})-(2-oxoindolin-3-ylidene)methyl]-1~{H}-pyrrole-3-carboxylate

SMILES c1ccc2c(c1)C(=Cc3c(c(c([nH]3)C)C(=O)OCC)C)C(=O)N2

Canonical_SMILES CCOC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cccc2

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/h5-9,19H,4H2,1-3H3,(H,20,21)/f/h20H

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/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-

AuxInfo 1/1/N:17,15,16,18,1,2,3,4,13,7,10,5,11,8,9,6,12,14,19,20,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s5;s11;s9w11;s6;s7;s10;;s17;s9s10;s8s12;d12;d14;s14s18;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;4.7145,-1.6275,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;4.2474,-4.0574,0;7.24,-1.0555,0;7.8169,-5.6196,0;7.1478,-4.8763,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;7.7661,-2.9743,0;6.4788,-4.1331,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;3.8144,-3.8073,0;4.6803,-4.3075,0;3.9973,-4.4904,0;7.4425,-1.5126,0;7.0375,-.5983,0;7.6971,-.853,0;7.4452,-5.9541,0;8.1514,-5.9912,0;8.1885,-5.2851,0;6.7762,-5.2109,0;7.5195,-4.5418,0;5.411,-.4587,0;2.8483,1.7924,0;

Duplicates DB17061_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t0.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	PMUJUSJUVIXDQC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.4389
PSA	71.19
MR	92.5079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.13607
PM7_Total_Energy_ev	-3712.42835
PM7_Electronic_Energy_ev	-26913.67856
PM7_Dipole_Debye	4.36488
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	334.96
PM7_COSMO_Volue_cubic_ang	366.51
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	3.221474030798325
OPENEYE_Name	ethyl 2,4-dimethyl-5-[(~{Z})-(2-oxoindolin-3-ylidene)methyl]-1~{H}-pyrrole-3-carboxylate
SMILES	c1ccc2c(c1)C(=Cc3c(c(c([nH]3)C)C(=O)OCC)C)C(=O)N2
Canonical_SMILES	CCOC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cccc2
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/h5-9,19H,4H2,1-3H3,(H,20,21)/f/h20H
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/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-
AuxInfo	1/1/N:17,15,16,18,1,2,3,4,13,7,10,5,11,8,9,6,12,14,19,20,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s5;s11;s9w11;s6;s7;s10;;s17;s9s10;s8s12;d12;d14;s14s18;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;4.7145,-1.6275,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;4.2474,-4.0574,0;7.24,-1.0555,0;7.8169,-5.6196,0;7.1478,-4.8763,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;7.7661,-2.9743,0;6.4788,-4.1331,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;3.8144,-3.8073,0;4.6803,-4.3075,0;3.9973,-4.4904,0;7.4425,-1.5126,0;7.0375,-.5983,0;7.6971,-.853,0;7.4452,-5.9541,0;8.1514,-5.9912,0;8.1885,-5.2851,0;6.7762,-5.2109,0;7.5195,-4.5418,0;5.411,-.4587,0;2.8483,1.7924,0;
Duplicates	DB17061_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17061_t0.sdf