CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185838 (100425)

Formula C₂₁H₂₄O₇

MW 388.42

InChIKey LUGJWTLKPPWJAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.6343

PSA 72.45

MR 105.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.12293

PM7_Total_Energy_ev -4967.45149

PM7_Electronic_Energy_ev -39579.52001

PM7_Dipole_Debye 2.19248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 413.12

PM7_COSMO_Volue_cubic_ang 470.31

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.4106311489913885

OPENEYE_Name (~{E})-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(c(c(c1C=CC(=O)c2c(cc(cc2OC)OC)OC)OC)OC)OC

Canonical_SMILES COc1cc(OC)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1OC)OC)OC

InChI 1/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3

InChI_3D 1S/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3/b9-7+

AuxInfo 1/0/N:17,16,18,19,20,21,13,1,14,2,3,4,5,8,15,7,9,10,6,11,12,22,24,23,25,26,27,28/E:(3,4)(11,12)(17,18)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3s4;s3d6;d4s6;d5;d7s11;s5;w13;s6s14;;;;;;;d15;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;1.721,-4.0038,0;3.4561,-4.0114,0;.8675,.4975,0;2.5952,-2.505,0;-.8675,1.5027,0;2.5833,-4.5101,0;1.7225,-3.0038,0;3.4664,-3.0063,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-2.5995,1.4976,0;1.7086,-6.005,0;-.0096,-2.9987,0;5.1985,-3.0139,0;1.7379,3.0001,0;-.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;2.5775,-5.5101,0;.8579,-2.5012,0;4.3346,-2.5101,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2869,-4.2519,0;3.8872,-4.2645,0;2.1662,.2456,0;1.298,-1.2531,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.4611,-5.5706,0;1.956,-6.4395,0;1.2741,-6.2525,0;.2391,-3.4324,0;-.2583,-2.5649,0;-.4433,-3.2474,0;5.4504,-2.582,0;4.9466,-3.4458,0;5.6304,-3.2658,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI185838

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185838.sdf

Formula	C₂₁H₂₄O₇
MW	388.42
InChIKey	LUGJWTLKPPWJAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.6343
PSA	72.45
MR	105.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.12293
PM7_Total_Energy_ev	-4967.45149
PM7_Electronic_Energy_ev	-39579.52001
PM7_Dipole_Debye	2.19248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	413.12
PM7_COSMO_Volue_cubic_ang	470.31
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.4106311489913885
OPENEYE_Name	(~{E})-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(c(c1C=CC(=O)c2c(cc(cc2OC)OC)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1OC)OC)OC
InChI	1/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3
InChI_3D	1S/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3/b9-7+
AuxInfo	1/0/N:17,16,18,19,20,21,13,1,14,2,3,4,5,8,15,7,9,10,6,11,12,22,24,23,25,26,27,28/E:(3,4)(11,12)(17,18)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3s4;s3d6;d4s6;d5;d7s11;s5;w13;s6s14;;;;;;;d15;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;1.721,-4.0038,0;3.4561,-4.0114,0;.8675,.4975,0;2.5952,-2.505,0;-.8675,1.5027,0;2.5833,-4.5101,0;1.7225,-3.0038,0;3.4664,-3.0063,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-2.5995,1.4976,0;1.7086,-6.005,0;-.0096,-2.9987,0;5.1985,-3.0139,0;1.7379,3.0001,0;-.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;2.5775,-5.5101,0;.8579,-2.5012,0;4.3346,-2.5101,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2869,-4.2519,0;3.8872,-4.2645,0;2.1662,.2456,0;1.298,-1.2531,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.4611,-5.5706,0;1.956,-6.4395,0;1.2741,-6.2525,0;.2391,-3.4324,0;-.2583,-2.5649,0;-.4433,-3.2474,0;5.4504,-2.582,0;4.9466,-3.4458,0;5.6304,-3.2658,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI185838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185838.sdf