CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179322 (95329)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey NFNFQMVDSPQKGD-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 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 3.16

logP 4.4306

PSA 66.76

MR 100.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.94937

PM7_Total_Energy_ev -4084.58038

PM7_Electronic_Energy_ev -31719.583

PM7_Dipole_Debye 5.12899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 380.05

PM7_COSMO_Volue_cubic_ang 426

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.5669406417417076

OPENEYE_Name 1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)CC=C(C)C)OC)O

Canonical_SMILES COc1cc(O)c(c(c1CC=C(C)C)O)C(=O)CCc1ccccc1

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,13,20,19,21,6,15,8,9,14,10,11,7,12,22,23,24,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;s7;d13;s15;s15;;s9s13;s8;s14s20;d14;s10;s12;s11s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;.866,5.5104,0;0,2.0104,0;1.738,7.0104,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;1.7498,9.0104,0;0,5.0104,0;.8867,9.5155,0;.0177,9.0206,0;.8926,10.5154,0;4.339,6.4976,0;1.7439,8.0104,0;0,3.0104,0;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;2.1842,9.2578,0;.2652,8.5861,0;-.2297,9.4551,0;-.4167,8.7731,0;.3926,10.5184,0;1.3926,10.5125,0;.8955,11.0154,0;4.0871,6.0657,0;4.5909,6.9295,0;4.7709,6.2457,0;2.2438,8.0074,0;1.2439,8.0133,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;-.4352,6.7694,0;

Duplicates ChEBI179322

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179322.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	NFNFQMVDSPQKGD-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	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	3.16
logP	4.4306
PSA	66.76
MR	100.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.94937
PM7_Total_Energy_ev	-4084.58038
PM7_Electronic_Energy_ev	-31719.583
PM7_Dipole_Debye	5.12899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	380.05
PM7_COSMO_Volue_cubic_ang	426
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.5669406417417076
OPENEYE_Name	1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)CC=C(C)C)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1CC=C(C)C)O)C(=O)CCc1ccccc1
InChI	1/C21H24O4/c1-14(2)9-11-16-19(25-3)13-18(23)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-9,13,23-24H,10-12H2,1-3H3
InChI_3D	1S/C21H24O4/c1-14(2)9-11-16-19(25-3)13-18(23)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-9,13,23-24H,10-12H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,13,20,19,21,6,15,8,9,14,10,11,7,12,22,23,24,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;s7;d13;s15;s15;;s9s13;s8;s14s20;d14;s10;s12;s11s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;.866,5.5104,0;0,2.0104,0;1.738,7.0104,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;1.7498,9.0104,0;0,5.0104,0;.8867,9.5155,0;.0177,9.0206,0;.8926,10.5154,0;4.339,6.4976,0;1.7439,8.0104,0;0,3.0104,0;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;2.1842,9.2578,0;.2652,8.5861,0;-.2297,9.4551,0;-.4167,8.7731,0;.3926,10.5184,0;1.3926,10.5125,0;.8955,11.0154,0;4.0871,6.0657,0;4.5909,6.9295,0;4.7709,6.2457,0;2.2438,8.0074,0;1.2439,8.0133,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;-.4352,6.7694,0;
Duplicates	ChEBI179322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179322.sdf