CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178323 (94452)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey BWFSBUVPIAIXKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

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 1.89

logP 2.7081

PSA 86.99

MR 78.8095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.72022

PM7_Total_Energy_ev -3629.66675

PM7_Electronic_Energy_ev -22966.7718

PM7_Dipole_Debye 1.76911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 308.47

PM7_COSMO_Volue_cubic_ang 328.09

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.1674793233082705

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

SMILES c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)c2ccc(cc2O)O)ccc1O

InChI 1/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3

InChI_3D 1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+

AuxInfo 1/0/N:16,13,1,4,2,14,3,5,6,7,9,8,15,10,12,11,18,17,19,20,21/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;w13;s8s14;;d15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:;4.3301,1.4977,0;-.8675,.4975,0;5.1968,1.9965,0;.8675,1.5027,0;6.0666,.4951,0;.8675,.4975,0;4.3316,.4925,0;6.0651,1.5003,0;-.8675,1.5027,0;0,2.0104,0;5.1999,-.0139,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;3.4634,-1.0063,0;6.9296,2.0028,0;-1.735,2.0001,0;5.2014,-1.0139,0;0,3.0104,0;0,-.5,0;3.8971,1.7477,0;-1.3001,.2469,0;5.1961,2.4965,0;1.3012,1.7514,0;6.5007,.247,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.3634,1.7541,0;-2.1673,1.7489,0;4.7687,-1.2646,0;

Duplicates ChEBI178323

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178323.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	BWFSBUVPIAIXKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
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	1.89
logP	2.7081
PSA	86.99
MR	78.8095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.72022
PM7_Total_Energy_ev	-3629.66675
PM7_Electronic_Energy_ev	-22966.7718
PM7_Dipole_Debye	1.76911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	308.47
PM7_COSMO_Volue_cubic_ang	328.09
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.1674793233082705
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)c2ccc(cc2O)O)ccc1O
InChI	1/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3
InChI_3D	1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
AuxInfo	1/0/N:16,13,1,4,2,14,3,5,6,7,9,8,15,10,12,11,18,17,19,20,21/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;w13;s8s14;;d15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:;4.3301,1.4977,0;-.8675,.4975,0;5.1968,1.9965,0;.8675,1.5027,0;6.0666,.4951,0;.8675,.4975,0;4.3316,.4925,0;6.0651,1.5003,0;-.8675,1.5027,0;0,2.0104,0;5.1999,-.0139,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;3.4634,-1.0063,0;6.9296,2.0028,0;-1.735,2.0001,0;5.2014,-1.0139,0;0,3.0104,0;0,-.5,0;3.8971,1.7477,0;-1.3001,.2469,0;5.1961,2.4965,0;1.3012,1.7514,0;6.5007,.247,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.3634,1.7541,0;-2.1673,1.7489,0;4.7687,-1.2646,0;
Duplicates	ChEBI178323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178323.sdf