CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31124 (9133)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey NZZDOSANPOZUPK-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 1

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 2.22

logP 2.3042

PSA 54.37

MR 69.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.52863

PM7_Total_Energy_ev -2915.89935

PM7_Electronic_Energy_ev -18700.3934

PM7_Dipole_Debye 6.71617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.796

PM7_COSMO_Area_square_ang 263.78

PM7_COSMO_Volue_cubic_ang 296.92

PM7_Electron_Affinity_ev 1.796

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -5.605

PM7_Electronigativity_ev 5.605

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 4.12392032029404

OPENEYE_Name 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]-1,2-benzoquinone

SMILES c1cc(ccc1C(C2=CC(=O)C(=O)C=C2)(C)C)O

Canonical_SMILES Oc1ccc(cc1)C(C1=CC(=O)C(=O)C=C1)(C)C

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

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

AuxInfo 1/0/N:13,14,1,2,7,3,4,8,9,5,10,6,11,12,15,18,16,17/E:(1,2)(3,4)(6,7)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s8;s9s11;;;s5s10s13s14;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.8653,-3.2513,0;.8697,-4.2513,0;-.8698,-3.2539,0;0,-2.75,0;-.0001,-4.7552,0;-.8743,-4.259,0;1,-1,0;-1,-1,0;0,-1,0;.0043,-5.7551,0;-1.7396,-4.7603,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-3.0006,0;1.3034,-4.5,0;-1.3024,-3.0032,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;

Duplicates ChEBI31124

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31124.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	NZZDOSANPOZUPK-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	1
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	2.22
logP	2.3042
PSA	54.37
MR	69.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.52863
PM7_Total_Energy_ev	-2915.89935
PM7_Electronic_Energy_ev	-18700.3934
PM7_Dipole_Debye	6.71617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.796
PM7_COSMO_Area_square_ang	263.78
PM7_COSMO_Volue_cubic_ang	296.92
PM7_Electron_Affinity_ev	1.796
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-5.605
PM7_Electronigativity_ev	5.605
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	4.12392032029404
OPENEYE_Name	4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]-1,2-benzoquinone
SMILES	c1cc(ccc1C(C2=CC(=O)C(=O)C=C2)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)C(C1=CC(=O)C(=O)C=C1)(C)C
InChI	1/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3
InChI_3D	1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3
AuxInfo	1/0/N:13,14,1,2,7,3,4,8,9,5,10,6,11,12,15,18,16,17/E:(1,2)(3,4)(6,7)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s8;s9s11;;;s5s10s13s14;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.8653,-3.2513,0;.8697,-4.2513,0;-.8698,-3.2539,0;0,-2.75,0;-.0001,-4.7552,0;-.8743,-4.259,0;1,-1,0;-1,-1,0;0,-1,0;.0043,-5.7551,0;-1.7396,-4.7603,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-3.0006,0;1.3034,-4.5,0;-1.3024,-3.0032,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;
Duplicates	ChEBI31124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31124.sdf