CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178325 (94454)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey IULVGTQOZKYHCS-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 -142.99114

PM7_Total_Energy_ev -3629.60237

PM7_Electronic_Energy_ev -22788.8549

PM7_Dipole_Debye 3.59937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 310.12

PM7_COSMO_Volue_cubic_ang 326.11

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.1967022300906947

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

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

Canonical_SMILES COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:16,13,1,4,2,14,3,5,6,7,9,8,15,10,12,11,17,18,20,19,21/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;w13;s8s14;;d15;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:;2.5896,-2.255,0;-.8675,.4975,0;2.5881,-3.2551,0;.8675,1.5027,0;4.3232,-3.2626,0;.8675,.4975,0;3.4623,-1.7563,0;3.4505,-3.7614,0;-.8675,1.5027,0;0,2.0104,0;4.3335,-2.2575,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3077,-5.2664,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;5.2018,-1.7614,0;3.4446,-4.7614,0;0,-.5,0;2.1573,-2.0038,0;-1.3001,.2469,0;2.154,-3.5032,0;1.3012,1.7514,0;4.7544,-3.5158,0;1.7321,-.5038,0;2.6003,.995,0;4.5602,-4.8349,0;4.0552,-5.698,0;4.7392,-5.519,0;-2.1673,1.7489,0;-.433,3.2604,0;5.204,-1.2614,0;

Duplicates ChEBI178325

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178325.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	IULVGTQOZKYHCS-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	-142.99114
PM7_Total_Energy_ev	-3629.60237
PM7_Electronic_Energy_ev	-22788.8549
PM7_Dipole_Debye	3.59937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	310.12
PM7_COSMO_Volue_cubic_ang	326.11
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.1967022300906947
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2ccc(cc2O)OC)O)O
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3
InChI_3D	1S/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+
AuxInfo	1/0/N:16,13,1,4,2,14,3,5,6,7,9,8,15,10,12,11,17,18,20,19,21/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;w13;s8s14;;d15;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:;2.5896,-2.255,0;-.8675,.4975,0;2.5881,-3.2551,0;.8675,1.5027,0;4.3232,-3.2626,0;.8675,.4975,0;3.4623,-1.7563,0;3.4505,-3.7614,0;-.8675,1.5027,0;0,2.0104,0;4.3335,-2.2575,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3077,-5.2664,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;5.2018,-1.7614,0;3.4446,-4.7614,0;0,-.5,0;2.1573,-2.0038,0;-1.3001,.2469,0;2.154,-3.5032,0;1.3012,1.7514,0;4.7544,-3.5158,0;1.7321,-.5038,0;2.6003,.995,0;4.5602,-4.8349,0;4.0552,-5.698,0;4.7392,-5.519,0;-2.1673,1.7489,0;-.433,3.2604,0;5.204,-1.2614,0;
Duplicates	ChEBI178325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178325.sdf