CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03421 (3701)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey JSSVIGGKHIJEHO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.9325

PSA 54.86

MR 79.3847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.22346

PM7_Total_Energy_ev -3116.12603

PM7_Electronic_Energy_ev -21967.5906

PM7_Dipole_Debye 1.2514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 274.58

PM7_COSMO_Volue_cubic_ang 323.61

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.9722494365138994

OPENEYE_Name 3-(2-phenylethyl)-2~{H}-phthalazine-1,4-dione

SMILES c1ccc(cc1)CCn2c(=O)c3ccccc3c(=O)[nH]2

Canonical_SMILES O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2

InChI 1/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)/f/h17H

InChI_3D 1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,15,16,12,10,11,13,14,17,18,19,20/E:(2,3)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12;s15;s13;s14s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;/rC:7.8136,-3.5092,0;;0,-1.0057,0;6.949,-4.0116,0;7.8167,-2.5092,0;.8679,.5078,0;.8679,-1.5035,0;6.0785,-3.5089,0;6.9462,-2.0065,0;1.7358,0,0;1.7371,-1.0057,0;6.0727,-2.5038,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2067,-2.0037,0;4.3408,-1.5036,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;8.2466,-3.7593,0;-.4337,.2487,0;-.4327,-1.2563,0;6.9497,-4.5116,0;8.2501,-2.2599,0;.8679,1.0078,0;.8677,-2.0035,0;5.6462,-3.7602,0;6.9477,-1.5065,0;4.9567,-2.4367,0;5.4568,-1.5707,0;4.0907,-1.9366,0;4.5908,-1.0706,0;3.9064,.2523,0;

Duplicates DB03421

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03421.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03421.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03421.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	JSSVIGGKHIJEHO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.9325
PSA	54.86
MR	79.3847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.22346
PM7_Total_Energy_ev	-3116.12603
PM7_Electronic_Energy_ev	-21967.5906
PM7_Dipole_Debye	1.2514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	274.58
PM7_COSMO_Volue_cubic_ang	323.61
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.9722494365138994
OPENEYE_Name	3-(2-phenylethyl)-2~{H}-phthalazine-1,4-dione
SMILES	c1ccc(cc1)CCn2c(=O)c3ccccc3c(=O)[nH]2
Canonical_SMILES	O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2
InChI	1/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)/f/h17H
InChI_3D	1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,15,16,12,10,11,13,14,17,18,19,20/E:(2,3)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12;s15;s13;s14s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;/rC:7.8136,-3.5092,0;;0,-1.0057,0;6.949,-4.0116,0;7.8167,-2.5092,0;.8679,.5078,0;.8679,-1.5035,0;6.0785,-3.5089,0;6.9462,-2.0065,0;1.7358,0,0;1.7371,-1.0057,0;6.0727,-2.5038,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2067,-2.0037,0;4.3408,-1.5036,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;8.2466,-3.7593,0;-.4337,.2487,0;-.4327,-1.2563,0;6.9497,-4.5116,0;8.2501,-2.2599,0;.8679,1.0078,0;.8677,-2.0035,0;5.6462,-3.7602,0;6.9477,-1.5065,0;4.9567,-2.4367,0;5.4568,-1.5707,0;4.0907,-1.9366,0;4.5908,-1.0706,0;3.9064,.2523,0;
Duplicates	DB03421
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03421.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03421.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03421.sdf