CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183991 (98728)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey IGGNNEJKAJQXOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.3141

PSA 64.99

MR 87.7475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.0732

PM7_Total_Energy_ev -3928.47507

PM7_Electronic_Energy_ev -28096.08037

PM7_Dipole_Debye 4.94031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 330

PM7_COSMO_Volue_cubic_ang 374.33

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.992913203835751

OPENEYE_Name (~{E})-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-6-methoxy-phenyl)prop-2-en-1-one

SMILES c1cc(c(c(c1)OC)C(=O)C=Cc2cc(ccc2OC)OC)O

Canonical_SMILES COc1ccc(c(c1)/C=C/C(=O)c1c(O)cccc1OC)OC

InChI 1/C18H18O5/c1-21-13-8-10-16(22-2)12(11-13)7-9-15(20)18-14(19)5-4-6-17(18)23-3/h4-11,19H,1-3H3

InChI_3D 1S/C18H18O5/c1-21-13-8-10-16(22-2)12(11-13)7-9-15(20)18-14(19)5-4-6-17(18)23-3/h4-11,19H,1-3H3/b9-7+

AuxInfo 1/0/N:16,17,18,1,2,3,13,4,14,5,6,7,9,11,15,10,12,8,20,19,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;s4d6;s5d7;s2d8;d3s8;s7;w13;s8s14;;;;d15;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.0606,.4771,0;6.0666,1.4822,0;4.3257,.4873,0;4.3316,1.4925,0;.8675,1.5027,0;5.1902,-.0153,0;5.2021,1.9951,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;2.5995,1.4976,0;1.735,2.0001,0;6.0474,-1.5204,0;6.0769,3.4899,0;-.866,3.5104,0;1.7379,3.0001,0;1.7328,-.0038,0;5.1843,-1.0153,0;5.208,2.995,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.4918,.2239,0;6.5018,1.7284,0;3.8915,.2392,0;3.4685,2.495,0;2.5981,.9976,0;6.2999,-1.0889,0;5.7948,-1.9519,0;6.4789,-1.7729,0;6.3244,3.0554,0;5.8295,3.9244,0;6.5114,3.7374,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7321,-.5038,0;

Duplicates ChEBI183991

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183991.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	IGGNNEJKAJQXOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.3141
PSA	64.99
MR	87.7475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.0732
PM7_Total_Energy_ev	-3928.47507
PM7_Electronic_Energy_ev	-28096.08037
PM7_Dipole_Debye	4.94031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	330
PM7_COSMO_Volue_cubic_ang	374.33
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.992913203835751
OPENEYE_Name	(~{E})-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-6-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(c(c1)OC)C(=O)C=Cc2cc(ccc2OC)OC)O
Canonical_SMILES	COc1ccc(c(c1)/C=C/C(=O)c1c(O)cccc1OC)OC
InChI	1/C18H18O5/c1-21-13-8-10-16(22-2)12(11-13)7-9-15(20)18-14(19)5-4-6-17(18)23-3/h4-11,19H,1-3H3
InChI_3D	1S/C18H18O5/c1-21-13-8-10-16(22-2)12(11-13)7-9-15(20)18-14(19)5-4-6-17(18)23-3/h4-11,19H,1-3H3/b9-7+
AuxInfo	1/0/N:16,17,18,1,2,3,13,4,14,5,6,7,9,11,15,10,12,8,20,19,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;s4d6;s5d7;s2d8;d3s8;s7;w13;s8s14;;;;d15;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.0606,.4771,0;6.0666,1.4822,0;4.3257,.4873,0;4.3316,1.4925,0;.8675,1.5027,0;5.1902,-.0153,0;5.2021,1.9951,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;2.5995,1.4976,0;1.735,2.0001,0;6.0474,-1.5204,0;6.0769,3.4899,0;-.866,3.5104,0;1.7379,3.0001,0;1.7328,-.0038,0;5.1843,-1.0153,0;5.208,2.995,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.4918,.2239,0;6.5018,1.7284,0;3.8915,.2392,0;3.4685,2.495,0;2.5981,.9976,0;6.2999,-1.0889,0;5.7948,-1.9519,0;6.4789,-1.7729,0;6.3244,3.0554,0;5.8295,3.9244,0;6.5114,3.7374,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7321,-.5038,0;
Duplicates	ChEBI183991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183991.sdf