CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185765 (100360)

Formula C₂₃H₁₆O₅

MW 372.38

InChIKey ASHHFRLYDYFCHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.1127

PSA 90.9

MR 107.525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.40618

PM7_Total_Energy_ev -4515.81054

PM7_Electronic_Energy_ev -32070.83444

PM7_Dipole_Debye 4.81027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 391.19

PM7_COSMO_Volue_cubic_ang 427.15

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.9260433265018575

OPENEYE_Name (~{E})-1-(2,4-dihydroxyphenyl)-3-[2-(4-hydroxyphenyl)benzofuran-5-yl]prop-2-en-1-one

SMILES c1cc(ccc1c2cc3cc(ccc3o2)C=CC(=O)c4ccc(cc4O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c(c1)cc(cc2)/C=C/C(=O)c1ccc(cc1O)O

InChI 1/C23H16O5/c24-17-5-3-15(4-6-17)23-12-16-11-14(2-10-22(16)28-23)1-9-20(26)19-8-7-18(25)13-21(19)27/h1-13,24-25,27H

InChI_3D 1S/C23H16O5/c24-17-5-3-15(4-6-17)23-12-16-11-14(2-10-22(16)28-23)1-9-20(26)19-8-7-18(25)13-21(19)27/h1-13,24-25,27H/b9-1+

AuxInfo 1/0/N:21,3,1,2,6,7,8,4,22,5,9,10,11,14,13,12,17,18,15,23,19,16,20,26,27,24,28,25/E:(3,4)(5,6)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;d3;d1;s2;d4;;;;s9s10;s1d2;s3d9;s4;s5d12;s6d7;s8d11;s11d15;d10s13;s14;w21;s15s22;d23;s16s20;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s26;s27;s28;/rC:4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;-.855,-3.5013,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;-.8535,-4.5013,0;.868,-.4978,0;2.6938,-.3125,0;-2.5886,-4.5089,0;1.736,-.0012,0;4.2858,.5024,0;;-1.7277,-3.0025,0;1.736,1.0058,0;6.2962,.5025,0;-1.7159,-5.0076,0;-2.5989,-3.5038,0;3.2858,.5023,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;7.2962,.5025,0;-1.71,-6.0076,0;-3.4672,-3.0076,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;-.4227,-3.25,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4194,-4.7494,0;.8677,-.9978,0;2.8483,-.788,0;-3.0198,-4.762,0;-1.2987,-.2519,0;-.4305,-1.7506,0;7.5462,.9356,0;-2.1416,-6.2601,0;-3.4694,-2.5076,0;

Duplicates ChEBI185765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185765.sdf

Formula	C₂₃H₁₆O₅
MW	372.38
InChIKey	ASHHFRLYDYFCHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.1127
PSA	90.9
MR	107.525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.40618
PM7_Total_Energy_ev	-4515.81054
PM7_Electronic_Energy_ev	-32070.83444
PM7_Dipole_Debye	4.81027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	391.19
PM7_COSMO_Volue_cubic_ang	427.15
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.9260433265018575
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-[2-(4-hydroxyphenyl)benzofuran-5-yl]prop-2-en-1-one
SMILES	c1cc(ccc1c2cc3cc(ccc3o2)C=CC(=O)c4ccc(cc4O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c(c1)cc(cc2)/C=C/C(=O)c1ccc(cc1O)O
InChI	1/C23H16O5/c24-17-5-3-15(4-6-17)23-12-16-11-14(2-10-22(16)28-23)1-9-20(26)19-8-7-18(25)13-21(19)27/h1-13,24-25,27H
InChI_3D	1S/C23H16O5/c24-17-5-3-15(4-6-17)23-12-16-11-14(2-10-22(16)28-23)1-9-20(26)19-8-7-18(25)13-21(19)27/h1-13,24-25,27H/b9-1+
AuxInfo	1/0/N:21,3,1,2,6,7,8,4,22,5,9,10,11,14,13,12,17,18,15,23,19,16,20,26,27,24,28,25/E:(3,4)(5,6)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;d3;d1;s2;d4;;;;s9s10;s1d2;s3d9;s4;s5d12;s6d7;s8d11;s11d15;d10s13;s14;w21;s15s22;d23;s16s20;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s26;s27;s28;/rC:4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;-.855,-3.5013,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;-.8535,-4.5013,0;.868,-.4978,0;2.6938,-.3125,0;-2.5886,-4.5089,0;1.736,-.0012,0;4.2858,.5024,0;;-1.7277,-3.0025,0;1.736,1.0058,0;6.2962,.5025,0;-1.7159,-5.0076,0;-2.5989,-3.5038,0;3.2858,.5023,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;7.2962,.5025,0;-1.71,-6.0076,0;-3.4672,-3.0076,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;-.4227,-3.25,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4194,-4.7494,0;.8677,-.9978,0;2.8483,-.788,0;-3.0198,-4.762,0;-1.2987,-.2519,0;-.4305,-1.7506,0;7.5462,.9356,0;-2.1416,-6.2601,0;-3.4694,-2.5076,0;
Duplicates	ChEBI185765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185765.sdf