CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193312 (106670)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey DPALPZWFXXPWMO-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.2969

PSA 46.53

MR 74.7635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.18681

PM7_Total_Energy_ev -3038.86972

PM7_Electronic_Energy_ev -18777.10661

PM7_Dipole_Debye 4.99585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 293.85

PM7_COSMO_Volue_cubic_ang 309.1

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 2.922394079801676

OPENEYE_Name (~{E})-3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2ccc(cc2)OC)O

Canonical_SMILES COc1ccc(cc1)C(=O)/C=C/c1ccccc1O

InChI 1/C16H14O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11,17H,1H3

InChI_3D 1S/C16H14O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11,17H,1H3/b11-8+

AuxInfo 1/0/N:16,1,2,3,6,4,5,13,7,8,14,10,9,11,12,15,18,17,19/E:(6,7)(9,10)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s10;w13;s9s14;;d15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7424,4.9976,0;3.4774,4.9925,0;-.8675,1.5027,0;1.7453,6.0028,0;3.4803,5.9977,0;2.6084,4.4976,0;.8675,1.5027,0;2.6143,6.508,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7527,8.0105,0;3.47,2.995,0;0,3.0104,0;2.6173,7.508,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.309,4.7483,0;3.9093,4.7406,0;-1.3012,1.7514,0;1.3123,6.2528,0;3.9148,6.2452,0;2.1673,1.7489,0;1.3057,3.2514,0;1.5015,7.5782,0;2.004,8.4428,0;1.3205,8.2618,0;-.433,3.2604,0;

Duplicates ChEBI193312

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193312.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	DPALPZWFXXPWMO-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.2969
PSA	46.53
MR	74.7635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.18681
PM7_Total_Energy_ev	-3038.86972
PM7_Electronic_Energy_ev	-18777.10661
PM7_Dipole_Debye	4.99585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	293.85
PM7_COSMO_Volue_cubic_ang	309.1
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	2.922394079801676
OPENEYE_Name	(~{E})-3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2ccc(cc2)OC)O
Canonical_SMILES	COc1ccc(cc1)C(=O)/C=C/c1ccccc1O
InChI	1/C16H14O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11,17H,1H3
InChI_3D	1S/C16H14O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11,17H,1H3/b11-8+
AuxInfo	1/0/N:16,1,2,3,6,4,5,13,7,8,14,10,9,11,12,15,18,17,19/E:(6,7)(9,10)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s10;w13;s9s14;;d15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7424,4.9976,0;3.4774,4.9925,0;-.8675,1.5027,0;1.7453,6.0028,0;3.4803,5.9977,0;2.6084,4.4976,0;.8675,1.5027,0;2.6143,6.508,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7527,8.0105,0;3.47,2.995,0;0,3.0104,0;2.6173,7.508,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.309,4.7483,0;3.9093,4.7406,0;-1.3012,1.7514,0;1.3123,6.2528,0;3.9148,6.2452,0;2.1673,1.7489,0;1.3057,3.2514,0;1.5015,7.5782,0;2.004,8.4428,0;1.3205,8.2618,0;-.433,3.2604,0;
Duplicates	ChEBI193312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193312.sdf