CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16374 (5598)

Formula C₁₆H₁₆O₂

MW 240.3

InChIKey ABSPRNADVQNDOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

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 2.6

logP 3.7384

PSA 34.14

MR 72.611

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.04248

PM7_Total_Energy_ev -2771.26724

PM7_Electronic_Energy_ev -18624.21453

PM7_Dipole_Debye 1.07443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 274.72

PM7_COSMO_Volue_cubic_ang 301.67

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.8495419600563308

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

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

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

InChI 1/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3

InChI_3D 1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3

AuxInfo 1/0/N:14,15,13,1,2,3,4,11,16,12,9,10,5,6,7,8,17,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;d11;s9;s12;s12;s10s11;d7;d8;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2053,2.0084,0;5.205,3.0084,0;4.3408,-.4979,0;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;5.6384,1.7585,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;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 ChEBI16374

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16374.sdf

Formula	C₁₆H₁₆O₂
MW	240.3
InChIKey	ABSPRNADVQNDOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
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	2.6
logP	3.7384
PSA	34.14
MR	72.611
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.04248
PM7_Total_Energy_ev	-2771.26724
PM7_Electronic_Energy_ev	-18624.21453
PM7_Dipole_Debye	1.07443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	274.72
PM7_COSMO_Volue_cubic_ang	301.67
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.8495419600563308
OPENEYE_Name	2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)CC=C(C)C)C
Canonical_SMILES	CC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C
InChI	1/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3
InChI_3D	1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:14,15,13,1,2,3,4,11,16,12,9,10,5,6,7,8,17,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;d11;s9;s12;s12;s10s11;d7;d8;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2053,2.0084,0;5.205,3.0084,0;4.3408,-.4979,0;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;5.6384,1.7585,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;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	ChEBI16374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16374.sdf