CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4414 (1744)

Formula C₁₅H₁₄O₂

MW 226.27

InChIKey OSDFYZPKJKRCRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.3483

PSA 34.14

MR 67.804

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.64298

PM7_Total_Energy_ev -2621.19011

PM7_Electronic_Energy_ev -16582.20244

PM7_Dipole_Debye 0.89303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 263.03

PM7_COSMO_Volue_cubic_ang 283.88

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 4.021441303794245

OPENEYE_Name 2-(3-methylbut-2-enyl)naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)C

Canonical_SMILES CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C

InChI 1/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3

InChI_3D 1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,11,15,7,12,10,5,6,8,9,16,17/E:(1,2)/rA:31nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;d11;s12;s12;s10s11;d8;d9;s1;s2;s3;s4;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;5.205,3.0084,0;6.0709,3.5086,0;4.3389,3.5081,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.6384,1.7585,0;6.321,3.0757,0;5.8208,3.9415,0;6.5038,3.7587,0;4.5887,3.9412,0;4.089,3.0751,0;3.9058,3.758,0;4.5895,1.0752,0;4.0893,1.9411,0;

Duplicates ChEBI4414;ChEBI28192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4414.sdf

Formula	C₁₅H₁₄O₂
MW	226.27
InChIKey	OSDFYZPKJKRCRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.3483
PSA	34.14
MR	67.804
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.64298
PM7_Total_Energy_ev	-2621.19011
PM7_Electronic_Energy_ev	-16582.20244
PM7_Dipole_Debye	0.89303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	263.03
PM7_COSMO_Volue_cubic_ang	283.88
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	4.021441303794245
OPENEYE_Name	2-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)C
Canonical_SMILES	CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C
InChI	1/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
InChI_3D	1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,11,15,7,12,10,5,6,8,9,16,17/E:(1,2)/rA:31nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;d11;s12;s12;s10s11;d8;d9;s1;s2;s3;s4;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;5.205,3.0084,0;6.0709,3.5086,0;4.3389,3.5081,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.6384,1.7585,0;6.321,3.0757,0;5.8208,3.9415,0;6.5038,3.7587,0;4.5887,3.9412,0;4.089,3.0751,0;3.9058,3.758,0;4.5895,1.0752,0;4.0893,1.9411,0;
Duplicates	ChEBI4414;ChEBI28192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4414.sdf