CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199255 (2542212)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey RGXIEXDDMJZRJX-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.5301

PSA 57.53

MR 79.9085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.84709

PM7_Total_Energy_ev -3217.28531

PM7_Electronic_Energy_ev -22069.85962

PM7_Dipole_Debye 3.76691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 304.65

PM7_COSMO_Volue_cubic_ang 335.78

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.61397170394515

OPENEYE_Name 1-(2,4-dihydroxy-3,5-dimethyl-phenyl)-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2cc(c(c(c2O)C)O)C

Canonical_SMILES O=C(c1cc(C)c(c(c1O)C)O)CCc1ccccc1

InChI 1/C17H18O3/c1-11-10-14(17(20)12(2)16(11)19)15(18)9-8-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9H2,1-2H3

InChI_3D 1S/C17H18O3/c1-11-10-14(17(20)12(2)16(11)19)15(18)9-8-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,16,17,6,9,10,8,7,13,12,11,18,20,19/E:(4,5)(6,7)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;s9;s10;s8;s13s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,6.5104,0;.866,5.5104,0;0,2.0104,0;1.7337,7.013,0;2.6012,5.5105,0;1.7306,5.0079,0;2.6071,6.5156,0;0,5.0104,0;1.7307,8.013,0;3.4657,5.0079,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7292,4.0079,0;3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,6.7598,0;1.2307,8.0115,0;2.2307,8.0145,0;1.7292,8.513,0;3.2144,4.5756,0;3.717,5.4402,0;3.898,4.7566,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.1618,3.7572,0;3.4731,7.5156,0;

Duplicates CHEMBL5199255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199255.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	RGXIEXDDMJZRJX-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.5301
PSA	57.53
MR	79.9085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.84709
PM7_Total_Energy_ev	-3217.28531
PM7_Electronic_Energy_ev	-22069.85962
PM7_Dipole_Debye	3.76691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	304.65
PM7_COSMO_Volue_cubic_ang	335.78
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.61397170394515
OPENEYE_Name	1-(2,4-dihydroxy-3,5-dimethyl-phenyl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2cc(c(c(c2O)C)O)C
Canonical_SMILES	O=C(c1cc(C)c(c(c1O)C)O)CCc1ccccc1
InChI	1/C17H18O3/c1-11-10-14(17(20)12(2)16(11)19)15(18)9-8-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9H2,1-2H3
InChI_3D	1S/C17H18O3/c1-11-10-14(17(20)12(2)16(11)19)15(18)9-8-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,16,17,6,9,10,8,7,13,12,11,18,20,19/E:(4,5)(6,7)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;s9;s10;s8;s13s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,6.5104,0;.866,5.5104,0;0,2.0104,0;1.7337,7.013,0;2.6012,5.5105,0;1.7306,5.0079,0;2.6071,6.5156,0;0,5.0104,0;1.7307,8.013,0;3.4657,5.0079,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7292,4.0079,0;3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,6.7598,0;1.2307,8.0115,0;2.2307,8.0145,0;1.7292,8.513,0;3.2144,4.5756,0;3.717,5.4402,0;3.898,4.7566,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.1618,3.7572,0;3.4731,7.5156,0;
Duplicates	CHEMBL5199255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199255.sdf