CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182312 (97489)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey XHBZOAYMBBUURD-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.5318

PSA 66.76

MR 71.6615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.52208

PM7_Total_Energy_ev -3212.04134

PM7_Electronic_Energy_ev -20302.00209

PM7_Dipole_Debye 3.34839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 280.95

PM7_COSMO_Volue_cubic_ang 302.1

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.598933913623681

OPENEYE_Name 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone

SMILES c1cc(cc(c1C(=O)Cc2ccc(cc2)OC)O)O

Canonical_SMILES COc1ccc(cc1)CC(=O)c1ccc(cc1O)O

InChI 1/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3

InChI_3D 1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3

AuxInfo 1/0/N:14,2,3,4,5,6,1,15,7,9,11,10,8,13,12,17,16,18,19/E:(2,3)(5,6)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s9s13;d13;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;-4.3302,1.495,0;-3.4582,-.005,0;;-5.1992,.9898,0;-4.3273,-.5101,0;.8675,1.5027,0;-.8675,1.5027,0;-3.4641,.995,0;-5.2022,-.0153,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-6.9342,-.0204,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.0667,-.5178,0;-1.3001,.2469,0;-4.3309,1.995,0;-3.0241,-.2531,0;0,-.5,0;-5.6322,1.2398,0;-4.3243,-1.0101,0;1.3012,1.7514,0;-6.6855,.4133,0;-7.1829,-.4542,0;-7.368,.2283,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI182312

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182312.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	XHBZOAYMBBUURD-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.5318
PSA	66.76
MR	71.6615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.52208
PM7_Total_Energy_ev	-3212.04134
PM7_Electronic_Energy_ev	-20302.00209
PM7_Dipole_Debye	3.34839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	280.95
PM7_COSMO_Volue_cubic_ang	302.1
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.598933913623681
OPENEYE_Name	1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
SMILES	c1cc(cc(c1C(=O)Cc2ccc(cc2)OC)O)O
Canonical_SMILES	COc1ccc(cc1)CC(=O)c1ccc(cc1O)O
InChI	1/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
InChI_3D	1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
AuxInfo	1/0/N:14,2,3,4,5,6,1,15,7,9,11,10,8,13,12,17,16,18,19/E:(2,3)(5,6)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s9s13;d13;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;-4.3302,1.495,0;-3.4582,-.005,0;;-5.1992,.9898,0;-4.3273,-.5101,0;.8675,1.5027,0;-.8675,1.5027,0;-3.4641,.995,0;-5.2022,-.0153,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-6.9342,-.0204,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.0667,-.5178,0;-1.3001,.2469,0;-4.3309,1.995,0;-3.0241,-.2531,0;0,-.5,0;-5.6322,1.2398,0;-4.3243,-1.0101,0;1.3012,1.7514,0;-6.6855,.4133,0;-7.1829,-.4542,0;-7.368,.2283,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI182312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182312.sdf