CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27655 (7741)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey UDGKKUWYNITJRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.6189

PSA 77.76

MR 71.9995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.43147

PM7_Total_Energy_ev -3212.57094

PM7_Electronic_Energy_ev -20043.53207

PM7_Dipole_Debye 3.41453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 281.87

PM7_COSMO_Volue_cubic_ang 306.81

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.715850809289233

OPENEYE_Name 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)CCc2ccc(cc2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCC(=O)c1ccc(cc1O)O

InChI 1/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2

InChI_3D 1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2

AuxInfo 1/0/N:2,3,14,5,6,4,1,15,7,9,10,11,8,13,12,17,18,16,19/E:(1,2)(4,5)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;s9;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s18;s19;/rC:-.8675,.4975,0;-4.3228,-.5075,0;-5.1947,.9925,0;;-5.1918,-1.0127,0;-6.0638,.4873,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-3.8887,-.7556,0;-5.1955,1.4925,0;0,-.5,0;-5.1889,-1.5127,0;-6.4968,.7373,0;1.3012,1.7514,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-6.9298,-1.5204,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI27655

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27655.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	UDGKKUWYNITJRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.6189
PSA	77.76
MR	71.9995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.43147
PM7_Total_Energy_ev	-3212.57094
PM7_Electronic_Energy_ev	-20043.53207
PM7_Dipole_Debye	3.41453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	281.87
PM7_COSMO_Volue_cubic_ang	306.81
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.715850809289233
OPENEYE_Name	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)CCc2ccc(cc2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCC(=O)c1ccc(cc1O)O
InChI	1/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2
InChI_3D	1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2
AuxInfo	1/0/N:2,3,14,5,6,4,1,15,7,9,10,11,8,13,12,17,18,16,19/E:(1,2)(4,5)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;s9;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s18;s19;/rC:-.8675,.4975,0;-4.3228,-.5075,0;-5.1947,.9925,0;;-5.1918,-1.0127,0;-6.0638,.4873,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-3.8887,-.7556,0;-5.1955,1.4925,0;0,-.5,0;-5.1889,-1.5127,0;-6.4968,.7373,0;1.3012,1.7514,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-6.9298,-1.5204,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI27655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27655.sdf