CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184704 (99400)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey OAAPAFSEMHJNTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.3055

PSA 55.76

MR 81.2555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.99545

PM7_Total_Energy_ev -3483.97826

PM7_Electronic_Energy_ev -22433.05249

PM7_Dipole_Debye 6.98071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 320.57

PM7_COSMO_Volue_cubic_ang 337.8

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 3.025393470374849

OPENEYE_Name (~{E})-1-(2-hydroxy-4-methoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2O)OC)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC

InChI 1/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3

InChI_3D 1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+

AuxInfo 1/0/N:16,17,1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,18,19,20,21/E:(3,4)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;;d15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;-2.604,-4.5,0;;-1.7321,-3,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-.866,3.5104,0;-4.3456,-5.491,0;0,-3,0;-.8645,-4.5077,0;0,3.0104,0;-4.3412,-4.491,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;-2.6069,-5,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.8456,-5.4932,0;-4.8456,-5.4888,0;-4.3478,-5.991,0;-.4308,-4.259,0;

Duplicates ChEBI184704

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184704.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	OAAPAFSEMHJNTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.3055
PSA	55.76
MR	81.2555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.99545
PM7_Total_Energy_ev	-3483.97826
PM7_Electronic_Energy_ev	-22433.05249
PM7_Dipole_Debye	6.98071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	320.57
PM7_COSMO_Volue_cubic_ang	337.8
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	3.025393470374849
OPENEYE_Name	(~{E})-1-(2-hydroxy-4-methoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2O)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC
InChI	1/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3
InChI_3D	1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+
AuxInfo	1/0/N:16,17,1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,18,19,20,21/E:(3,4)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;;d15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;-2.604,-4.5,0;;-1.7321,-3,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-.866,3.5104,0;-4.3456,-5.491,0;0,-3,0;-.8645,-4.5077,0;0,3.0104,0;-4.3412,-4.491,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;-2.6069,-5,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.8456,-5.4932,0;-4.8456,-5.4888,0;-4.3478,-5.991,0;-.4308,-4.259,0;
Duplicates	ChEBI184704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184704.sdf