CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185812 (100400)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey SRSBUHVXNLHWHU-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 3.59

logP 3.3141

PSA 64.99

MR 87.7475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.14149

PM7_Total_Energy_ev -3928.39287

PM7_Electronic_Energy_ev -27281.89622

PM7_Dipole_Debye 5.38055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 340.8

PM7_COSMO_Volue_cubic_ang 374.02

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.329925613029157

OPENEYE_Name (~{E})-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C(=O)C=Cc2cc(c(c(c2)OC)OC)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)c2ccccc2O)cc(c1OC)OC

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,4,13,14,5,6,8,7,9,15,10,11,12,20,19,21,22,23/E:(1,2)(10,11)(16,17)(21,22)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s8;w13;s7s14;;;;d15;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.1977,1.9925,0;4.3257,.4925,0;.8675,1.5027,0;4.3316,1.4925,0;0,2.0104,0;6.0667,1.4873,0;5.1948,-.0127,0;6.0697,.4821,0;3.467,1.995,0;2.5995,1.4976,0;1.735,2.0001,0;6.9327,2.9873,0;6.0519,-1.5178,0;7.8017,.477,0;1.7379,3.0001,0;0,3.0104,0;6.9327,1.9873,0;5.1889,-1.0127,0;6.9342,-.0204,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1984,2.4925,0;3.8916,.2444,0;3.4685,2.495,0;2.5981,.9976,0;6.4327,2.9873,0;7.4327,2.9873,0;6.9327,3.4873,0;6.3045,-1.0863,0;5.7994,-1.9493,0;6.4835,-1.7703,0;8.0504,.0433,0;7.553,.9108,0;8.2355,.7258,0;-.433,3.2604,0;

Duplicates ChEBI185812

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185812.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	SRSBUHVXNLHWHU-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	3.59
logP	3.3141
PSA	64.99
MR	87.7475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.14149
PM7_Total_Energy_ev	-3928.39287
PM7_Electronic_Energy_ev	-27281.89622
PM7_Dipole_Debye	5.38055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	340.8
PM7_COSMO_Volue_cubic_ang	374.02
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.329925613029157
OPENEYE_Name	(~{E})-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C(=O)C=Cc2cc(c(c(c2)OC)OC)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)c2ccccc2O)cc(c1OC)OC
InChI	1/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3
InChI_3D	1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3/b9-8+
AuxInfo	1/0/N:16,17,18,1,2,3,4,13,14,5,6,8,7,9,15,10,11,12,20,19,21,22,23/E:(1,2)(10,11)(16,17)(21,22)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s8;w13;s7s14;;;;d15;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.1977,1.9925,0;4.3257,.4925,0;.8675,1.5027,0;4.3316,1.4925,0;0,2.0104,0;6.0667,1.4873,0;5.1948,-.0127,0;6.0697,.4821,0;3.467,1.995,0;2.5995,1.4976,0;1.735,2.0001,0;6.9327,2.9873,0;6.0519,-1.5178,0;7.8017,.477,0;1.7379,3.0001,0;0,3.0104,0;6.9327,1.9873,0;5.1889,-1.0127,0;6.9342,-.0204,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1984,2.4925,0;3.8916,.2444,0;3.4685,2.495,0;2.5981,.9976,0;6.4327,2.9873,0;7.4327,2.9873,0;6.9327,3.4873,0;6.3045,-1.0863,0;5.7994,-1.9493,0;6.4835,-1.7703,0;8.0504,.0433,0;7.553,.9108,0;8.2355,.7258,0;-.433,3.2604,0;
Duplicates	ChEBI185812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185812.sdf