CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179323 (95330)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey ALFWEQDJMGZJNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.5613

PSA 55.76

MR 99.6915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.47302

PM7_Total_Energy_ev -4083.75787

PM7_Electronic_Energy_ev -30841.69142

PM7_Dipole_Debye 6.31807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 391.49

PM7_COSMO_Volue_cubic_ang 432.08

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.4953344661258496

OPENEYE_Name 1-[2-hydroxy-6-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(cc(cc2OC)OCC=C(C)C)O

Canonical_SMILES COc1cc(OCC=C(C)C)cc(c1C(=O)CCc1ccccc1)O

InChI 1/C21H24O4/c1-15(2)11-12-25-17-13-19(23)21(20(14-17)24-3)18(22)10-9-16-7-5-4-6-8-16/h4-8,11,13-14,23H,9-10,12H2,1-3H3

InChI_3D 1S/C21H24O4/c1-15(2)11-12-25-17-13-19(23)21(20(14-17)24-3)18(22)10-9-16-7-5-4-6-8-16/h4-8,11,13-14,23H,9-10,12H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,19,21,13,20,6,7,15,9,10,14,11,12,8,22,23,24,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s8;d13;s15;s15;;s9;s13;s14s19;d14;s11;s12s18;s10s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;2.607,6.5052,0;1.7351,5.0052,0;.8631,6.5155,0;5.2028,5.9938,0;0,5.0104,0;6.0711,6.49,0;6.9349,5.9862,0;6.0755,7.49,0;.0015,8.0181,0;0,3.0104,0;4.339,6.4976,0;0,4.0104,0;-.866,5.5104,0;1.7336,4.0052,0;-.0015,7.0181,0;3.4752,7.0014,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,5.2539,0;1.7409,7.5104,0;5.2006,5.4938,0;6.683,5.5543,0;7.1868,6.4181,0;7.3668,5.7343,0;6.5755,7.4878,0;5.5755,7.4922,0;6.0777,7.99,0;.5015,8.0166,0;-.4985,8.0196,0;.0029,8.5181,0;-.5,3.0104,0;.5,3.0104,0;4.5909,6.9295,0;4.0871,6.0657,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;

Duplicates ChEBI179323

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179323.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	ALFWEQDJMGZJNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.5613
PSA	55.76
MR	99.6915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.47302
PM7_Total_Energy_ev	-4083.75787
PM7_Electronic_Energy_ev	-30841.69142
PM7_Dipole_Debye	6.31807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	391.49
PM7_COSMO_Volue_cubic_ang	432.08
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.4953344661258496
OPENEYE_Name	1-[2-hydroxy-6-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2OC)OCC=C(C)C)O
Canonical_SMILES	COc1cc(OCC=C(C)C)cc(c1C(=O)CCc1ccccc1)O
InChI	1/C21H24O4/c1-15(2)11-12-25-17-13-19(23)21(20(14-17)24-3)18(22)10-9-16-7-5-4-6-8-16/h4-8,11,13-14,23H,9-10,12H2,1-3H3
InChI_3D	1S/C21H24O4/c1-15(2)11-12-25-17-13-19(23)21(20(14-17)24-3)18(22)10-9-16-7-5-4-6-8-16/h4-8,11,13-14,23H,9-10,12H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,19,21,13,20,6,7,15,9,10,14,11,12,8,22,23,24,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s8;d13;s15;s15;;s9;s13;s14s19;d14;s11;s12s18;s10s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;2.607,6.5052,0;1.7351,5.0052,0;.8631,6.5155,0;5.2028,5.9938,0;0,5.0104,0;6.0711,6.49,0;6.9349,5.9862,0;6.0755,7.49,0;.0015,8.0181,0;0,3.0104,0;4.339,6.4976,0;0,4.0104,0;-.866,5.5104,0;1.7336,4.0052,0;-.0015,7.0181,0;3.4752,7.0014,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,5.2539,0;1.7409,7.5104,0;5.2006,5.4938,0;6.683,5.5543,0;7.1868,6.4181,0;7.3668,5.7343,0;6.5755,7.4878,0;5.5755,7.4922,0;6.0777,7.99,0;.5015,8.0166,0;-.4985,8.0196,0;.0029,8.5181,0;-.5,3.0104,0;.5,3.0104,0;4.5909,6.9295,0;4.0871,6.0657,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;
Duplicates	ChEBI179323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179323.sdf