CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6377_t0 (2781)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey CIEYTVIYYGTCCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.234

PSA 54.37

MR 69.3758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.12607

PM7_Total_Energy_ev -2916.49318

PM7_Electronic_Energy_ev -18818.21845

PM7_Dipole_Debye 2.25789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.848

PM7_COSMO_Area_square_ang 268.01

PM7_COSMO_Volue_cubic_ang 292.41

PM7_Electron_Affinity_ev 1.848

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -5.57

PM7_Electronigativity_ev 5.57

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 4.167772702847931

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

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

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

InChI 1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3

InChI_3D 1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,11,15,12,5,6,9,7,8,10,16,17,18/E:(1,2)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;d11;s12;s12;s9s11;d7;d8;s10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;/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;5.2067,-.998,0;5.2066,-1.998,0;6.0726,-2.4981,0;4.3405,-2.4979,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6398,-.7481,0;6.3226,-2.0651,0;5.8225,-2.9311,0;6.5056,-2.7482,0;4.5905,-2.9309,0;4.0906,-2.0649,0;3.9075,-2.7478,0;4.5908,-.0649,0;4.0907,-.9309,0;4.3393,2.0081,0;

Duplicates ChEBI6377_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t0.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	CIEYTVIYYGTCCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.234
PSA	54.37
MR	69.3758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.12607
PM7_Total_Energy_ev	-2916.49318
PM7_Electronic_Energy_ev	-18818.21845
PM7_Dipole_Debye	2.25789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.848
PM7_COSMO_Area_square_ang	268.01
PM7_COSMO_Volue_cubic_ang	292.41
PM7_Electron_Affinity_ev	1.848
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-5.57
PM7_Electronigativity_ev	5.57
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	4.167772702847931
OPENEYE_Name	2-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)CC=C(C)C
Canonical_SMILES	CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C
InChI	1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
InChI_3D	1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,11,15,12,5,6,9,7,8,10,16,17,18/E:(1,2)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;d11;s12;s12;s9s11;d7;d8;s10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;/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;5.2067,-.998,0;5.2066,-1.998,0;6.0726,-2.4981,0;4.3405,-2.4979,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6398,-.7481,0;6.3226,-2.0651,0;5.8225,-2.9311,0;6.5056,-2.7482,0;4.5905,-2.9309,0;4.0906,-2.0649,0;3.9075,-2.7478,0;4.5908,-.0649,0;4.0907,-.9309,0;4.3393,2.0081,0;
Duplicates	ChEBI6377_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t0.sdf