CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6689 (2977)

Formula C₁₅H₁₆O₂

MW 228.29

InChIKey GREWJSSEUGRGIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

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 3.03

logP 3.2871

PSA 34.14

MR 69.1665

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.57063

PM7_Total_Energy_ev -2648.71444

PM7_Electronic_Energy_ev -17606.6508

PM7_Dipole_Debye 5.28065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 261.56

PM7_COSMO_Volue_cubic_ang 289.02

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.690129733163914

OPENEYE_Name 5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione

SMILES c1cc(c2c(c1C(C)C)C=C(C(=O)C2=O)C)C

Canonical_SMILES CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C

InChI 1/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3

InChI_3D 1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3

AuxInfo 1/0/N:13,14,11,12,2,1,7,15,6,9,5,3,4,10,8,17,16/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;d7;s8s9;s6;s9;;;s5s13s14;d8;d10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,3.2635,0;4.9902,-.873,0;1.8673,-2.2481,0;-.1327,-2.2475,0;.8673,-2.2478,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;2.6037,-.9989,0;.3679,3.2635,0;1.3679,3.2635,0;.8679,3.7635,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;1.8675,-1.7481,0;2.3673,-2.2483,0;1.8672,-2.7481,0;-.1328,-2.7475,0;-.1325,-1.7475,0;-.6327,-2.2473,0;.8672,-2.7478,0;

Duplicates ChEBI6689

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6689.sdf

Formula	C₁₅H₁₆O₂
MW	228.29
InChIKey	GREWJSSEUGRGIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
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	3.03
logP	3.2871
PSA	34.14
MR	69.1665
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.57063
PM7_Total_Energy_ev	-2648.71444
PM7_Electronic_Energy_ev	-17606.6508
PM7_Dipole_Debye	5.28065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	261.56
PM7_COSMO_Volue_cubic_ang	289.02
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.690129733163914
OPENEYE_Name	5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione
SMILES	c1cc(c2c(c1C(C)C)C=C(C(=O)C2=O)C)C
Canonical_SMILES	CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C
InChI	1/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3
InChI_3D	1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3
AuxInfo	1/0/N:13,14,11,12,2,1,7,15,6,9,5,3,4,10,8,17,16/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;d7;s8s9;s6;s9;;;s5s13s14;d8;d10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,3.2635,0;4.9902,-.873,0;1.8673,-2.2481,0;-.1327,-2.2475,0;.8673,-2.2478,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;2.6037,-.9989,0;.3679,3.2635,0;1.3679,3.2635,0;.8679,3.7635,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;1.8675,-1.7481,0;2.3673,-2.2483,0;1.8672,-2.7481,0;-.1328,-2.7475,0;-.1325,-1.7475,0;-.6327,-2.2473,0;.8672,-2.7478,0;
Duplicates	ChEBI6689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6689.sdf