CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03083 (3360)

Formula C₁₈H₁₇NO₄

MW 311.34

InChIKey JBJYTZXCZDNOJW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.3431

PSA 56.79

MR 91.6147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.95909

PM7_Total_Energy_ev -3806.19697

PM7_Electronic_Energy_ev -28161.07679

PM7_Dipole_Debye 4.02522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 326.44

PM7_COSMO_Volue_cubic_ang 371.74

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.533973318220806

OPENEYE_Name (3~{E})-3-[(2,4,6-trimethoxyphenyl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3c(cc(cc3OC)OC)OC)C(=O)N2

Canonical_SMILES COc1cc(OC)cc(c1/C=C1/C(=O)Nc2c1cccc2)OC

InChI 1/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,15,10,7,13,8,9,11,12,14,19,20,21,22,23/E:(2,3)(8,9)(16,17)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s6;s5d8;d6s8;s7;s13;s8w13;;;;s9s14;d14;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2322,-3.5057,0;6.5979,-1.8096,0;1.736,-.0012,0;4.9462,-2.3408,0;1.736,1.0058,0;6.9057,-2.7665,0;5.254,-3.2977,0;5.6166,-1.5919,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;8.5553,-2.2386,0;4.8913,-4.9914,0;5.9818,.1012,0;2.6938,1.3169,0;4.2858,.5024,0;7.8829,-2.9788,0;4.5837,-4.0398,0;5.3105,-.6399,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.3852,-3.9817,0;6.9347,-1.44,0;2.8999,-2.3484,0;8.9254,-2.5749,0;8.1852,-1.9024,0;8.8915,-1.8686,0;5.367,-4.8376,0;4.4155,-5.1451,0;5.045,-5.4671,0;6.3524,-.2345,0;5.6113,.4369,0;6.3175,.4718,0;2.8483,1.7924,0;

Duplicates DB03083

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03083.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03083.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03083.sdf

Formula	C₁₈H₁₇NO₄
MW	311.34
InChIKey	JBJYTZXCZDNOJW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.3431
PSA	56.79
MR	91.6147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.95909
PM7_Total_Energy_ev	-3806.19697
PM7_Electronic_Energy_ev	-28161.07679
PM7_Dipole_Debye	4.02522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	326.44
PM7_COSMO_Volue_cubic_ang	371.74
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.533973318220806
OPENEYE_Name	(3~{E})-3-[(2,4,6-trimethoxyphenyl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3c(cc(cc3OC)OC)OC)C(=O)N2
Canonical_SMILES	COc1cc(OC)cc(c1/C=C1/C(=O)Nc2c1cccc2)OC
InChI	1/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,15,10,7,13,8,9,11,12,14,19,20,21,22,23/E:(2,3)(8,9)(16,17)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s6;s5d8;d6s8;s7;s13;s8w13;;;;s9s14;d14;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2322,-3.5057,0;6.5979,-1.8096,0;1.736,-.0012,0;4.9462,-2.3408,0;1.736,1.0058,0;6.9057,-2.7665,0;5.254,-3.2977,0;5.6166,-1.5919,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;8.5553,-2.2386,0;4.8913,-4.9914,0;5.9818,.1012,0;2.6938,1.3169,0;4.2858,.5024,0;7.8829,-2.9788,0;4.5837,-4.0398,0;5.3105,-.6399,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.3852,-3.9817,0;6.9347,-1.44,0;2.8999,-2.3484,0;8.9254,-2.5749,0;8.1852,-1.9024,0;8.8915,-1.8686,0;5.367,-4.8376,0;4.4155,-5.1451,0;5.045,-5.4671,0;6.3524,-.2345,0;5.6113,.4369,0;6.3175,.4718,0;2.8483,1.7924,0;
Duplicates	DB03083
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03083.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03083.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03083.sdf