CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181804_s0 (97212)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey DLCVFIMWFKVRTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.2703

PSA 63.6

MR 74.643

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.88241

PM7_Total_Energy_ev -3332.97991

PM7_Electronic_Energy_ev -21887.85263

PM7_Dipole_Debye 2.92168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.916

PM7_COSMO_Area_square_ang 293.94

PM7_COSMO_Volue_cubic_ang 322.5

PM7_Electron_Affinity_ev 1.916

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.591

PM7_Electronigativity_ev 5.591

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 4.252963401360544

OPENEYE_Name 2-[(1~{R})-1-(4-hydroxyphenyl)allyl]-5-methoxy-1,4-benzoquinone

SMILES c1cc(ccc1C(C2=CC(=O)C(=CC2=O)OC)C=C)O

Canonical_SMILES COC1=CC(=O)C(=CC1=O)[C@@H](c1ccc(cc1)O)C=C

InChI 1/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3

InChI_3D 1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m1/s1

AuxInfo 1/0/N:13,15,14,1,2,3,4,7,8,5,6,16,9,12,11,10,19,18,17,20/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;d13;;s5s9s14;d11;d12;s6;s10s15;s1;s2;s3;s4;s7;s8;s13;s13;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.872,-4,0;.8631,-5.0051,0;0,-3.5,0;-.0089,-5.5051,0;-.8721,-5.0001,0;.872,-4,0;-1.5,-.884,0;-1,-1.75,0;.8505,-7.0089,0;0,-1.75,0;-1.7396,-5.4975,0;1.7395,-3.5026,0;0,3.0104,0;-.0133,-6.5051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.7494,0;1.2946,-5.2577,0;-2,-.884,0;-1.25,-.451,0;-1.25,-2.183,0;1.1024,-6.577,0;.5986,-7.4408,0;1.2824,-7.2608,0;.5,-1.75,0;-.433,3.2604,0;

Duplicates ChEBI181804_s0;ChEBI186818

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181804_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181804_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181804_s0.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	DLCVFIMWFKVRTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.2703
PSA	63.6
MR	74.643
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.88241
PM7_Total_Energy_ev	-3332.97991
PM7_Electronic_Energy_ev	-21887.85263
PM7_Dipole_Debye	2.92168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.916
PM7_COSMO_Area_square_ang	293.94
PM7_COSMO_Volue_cubic_ang	322.5
PM7_Electron_Affinity_ev	1.916
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.591
PM7_Electronigativity_ev	5.591
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	4.252963401360544
OPENEYE_Name	2-[(1~{R})-1-(4-hydroxyphenyl)allyl]-5-methoxy-1,4-benzoquinone
SMILES	c1cc(ccc1C(C2=CC(=O)C(=CC2=O)OC)C=C)O
Canonical_SMILES	COC1=CC(=O)C(=CC1=O)[C@@H](c1ccc(cc1)O)C=C
InChI	1/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3
InChI_3D	1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m1/s1
AuxInfo	1/0/N:13,15,14,1,2,3,4,7,8,5,6,16,9,12,11,10,19,18,17,20/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;d13;;s5s9s14;d11;d12;s6;s10s15;s1;s2;s3;s4;s7;s8;s13;s13;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.872,-4,0;.8631,-5.0051,0;0,-3.5,0;-.0089,-5.5051,0;-.8721,-5.0001,0;.872,-4,0;-1.5,-.884,0;-1,-1.75,0;.8505,-7.0089,0;0,-1.75,0;-1.7396,-5.4975,0;1.7395,-3.5026,0;0,3.0104,0;-.0133,-6.5051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.7494,0;1.2946,-5.2577,0;-2,-.884,0;-1.25,-.451,0;-1.25,-2.183,0;1.1024,-6.577,0;.5986,-7.4408,0;1.2824,-7.2608,0;.5,-1.75,0;-.433,3.2604,0;
Duplicates	ChEBI181804_s0;ChEBI186818
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181804_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181804_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181804_s0.sdf