CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190995 (104862)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey IXNMOBIPLWIWDF-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 -99.48254

PM7_Total_Energy_ev -3483.95513

PM7_Electronic_Energy_ev -22467.76041

PM7_Dipole_Debye 6.68359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 320.45

PM7_COSMO_Volue_cubic_ang 338.44

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.16269823217087

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

SMILES c1cc(cc(c1)OC)C=CC(=O)c2ccc(cc2O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)OC

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

InChI_3D 1S/C17H16O4/c1-20-13-5-3-4-12(10-13)6-9-16(18)15-8-7-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b9-6+

AuxInfo 1/0/N:16,17,1,2,4,13,5,3,14,6,7,8,10,11,9,15,12,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;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;;1.7225,-3.0038,0;-.8675,1.5027,0;1.721,-4.0038,0;.8675,1.5027,0;3.4561,-4.0114,0;.8675,.4975,0;2.5952,-2.505,0;0,2.0104,0;2.5833,-4.5101,0;3.4664,-3.0063,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;3.4406,-6.0152,0;3.4634,-1.0063,0;4.3347,-2.5101,0;0,3.0104,0;2.5775,-5.5101,0;-1.3001,.2469,0;0,-.5,0;1.2902,-2.7525,0;-1.3012,1.7514,0;1.2869,-4.2519,0;1.3012,1.7514,0;3.8872,-4.2645,0;2.1662,.2456,0;1.298,-1.2531,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.6931,-5.5836,0;3.188,-6.4467,0;3.8721,-6.2677,0;4.3369,-2.0101,0;

Duplicates ChEBI190995

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190995.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	IXNMOBIPLWIWDF-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	-99.48254
PM7_Total_Energy_ev	-3483.95513
PM7_Electronic_Energy_ev	-22467.76041
PM7_Dipole_Debye	6.68359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	320.45
PM7_COSMO_Volue_cubic_ang	338.44
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.16269823217087
OPENEYE_Name	(~{E})-1-(2-hydroxy-4-methoxy-phenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(cc(c1)OC)C=CC(=O)c2ccc(cc2O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)OC
InChI	1/C17H16O4/c1-20-13-5-3-4-12(10-13)6-9-16(18)15-8-7-14(21-2)11-17(15)19/h3-11,19H,1-2H3
InChI_3D	1S/C17H16O4/c1-20-13-5-3-4-12(10-13)6-9-16(18)15-8-7-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b9-6+
AuxInfo	1/0/N:16,17,1,2,4,13,5,3,14,6,7,8,10,11,9,15,12,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;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;;1.7225,-3.0038,0;-.8675,1.5027,0;1.721,-4.0038,0;.8675,1.5027,0;3.4561,-4.0114,0;.8675,.4975,0;2.5952,-2.505,0;0,2.0104,0;2.5833,-4.5101,0;3.4664,-3.0063,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;3.4406,-6.0152,0;3.4634,-1.0063,0;4.3347,-2.5101,0;0,3.0104,0;2.5775,-5.5101,0;-1.3001,.2469,0;0,-.5,0;1.2902,-2.7525,0;-1.3012,1.7514,0;1.2869,-4.2519,0;1.3012,1.7514,0;3.8872,-4.2645,0;2.1662,.2456,0;1.298,-1.2531,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.6931,-5.5836,0;3.188,-6.4467,0;3.8721,-6.2677,0;4.3369,-2.0101,0;
Duplicates	ChEBI190995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190995.sdf