CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189123 (103369)

Formula C₂₄H₂₈O₅

MW 396.48

InChIKey GGNVSANPVOEGII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.1258

PSA 53.99

MR 115.937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.63645

PM7_Total_Energy_ev -4800.2323

PM7_Electronic_Energy_ev -40194.96557

PM7_Dipole_Debye 4.96942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 433.36

PM7_COSMO_Volue_cubic_ang 503.47

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.584970983995258

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2c(cc(c(c2OC)CC=C(C)C)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)c1c(OC)cc(c(c1OC)CC=C(C)C)OC

InChI 1/C24H28O5/c1-16(2)7-13-19-21(27-4)15-22(28-5)23(24(19)29-6)20(25)14-10-17-8-11-18(26-3)12-9-17/h7-12,14-15H,13H2,1-6H3

InChI_3D 1S/C24H28O5/c1-16(2)7-13-19-21(27-4)15-22(28-5)23(24(19)29-6)20(25)14-10-17-8-11-18(26-3)12-9-17/h7-12,14-15H,13H2,1-6H3/b14-10+

AuxInfo 1/0/N:18,19,20,22,21,23,15,1,2,13,3,4,24,14,5,17,6,9,8,16,11,10,7,12,25,26,28,27,29/E:(1,2)(8,9)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;s3d4;d5s7;s5d8;d7s8;s6;w13;;s7s14;d15;s17;s17;;;;;s8s15;d16;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;;-1.7321,-3,0;-2.604,-4.5,0;0,2.0104,0;-2.6011,-2.4948,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-2.6158,-6.5,0;-.866,-2.5,0;-1.7527,-7.0051,0;-1.7586,-8.005,0;-.8838,-6.5102,0;-.866,3.5104,0;-3.4649,-.9935,0;-5.2051,-3.9872,0;.6514,-4.3872,0;-2.6099,-5.5,0;0,-3,0;0,3.0104,0;-2.5996,-1.4948,0;-4.3412,-4.491,0;-.2161,-4.8846,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;.433,-1.25,0;-1.299,-1.25,0;-3.0503,-6.7474,0;-2.2586,-8.0021,0;-1.2586,-8.008,0;-1.7616,-8.505,0;-.6363,-6.9447,0;-1.1312,-6.0757,0;-.4493,-6.2627,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.7155,-1.4262,0;-3.2142,-.5609,0;-3.8975,-.7429,0;-4.9532,-3.5553,0;-5.457,-4.4191,0;-5.637,-3.7353,0;.4026,-3.9534,0;.9001,-4.8209,0;1.0851,-4.1384,0;-3.1099,-5.497,0;-2.1099,-5.5029,0;

Duplicates ChEBI189123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189123.sdf

Formula	C₂₄H₂₈O₅
MW	396.48
InChIKey	GGNVSANPVOEGII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.1258
PSA	53.99
MR	115.937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.63645
PM7_Total_Energy_ev	-4800.2323
PM7_Electronic_Energy_ev	-40194.96557
PM7_Dipole_Debye	4.96942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	433.36
PM7_COSMO_Volue_cubic_ang	503.47
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.584970983995258
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(c(c2OC)CC=C(C)C)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1c(OC)cc(c(c1OC)CC=C(C)C)OC
InChI	1/C24H28O5/c1-16(2)7-13-19-21(27-4)15-22(28-5)23(24(19)29-6)20(25)14-10-17-8-11-18(26-3)12-9-17/h7-12,14-15H,13H2,1-6H3
InChI_3D	1S/C24H28O5/c1-16(2)7-13-19-21(27-4)15-22(28-5)23(24(19)29-6)20(25)14-10-17-8-11-18(26-3)12-9-17/h7-12,14-15H,13H2,1-6H3/b14-10+
AuxInfo	1/0/N:18,19,20,22,21,23,15,1,2,13,3,4,24,14,5,17,6,9,8,16,11,10,7,12,25,26,28,27,29/E:(1,2)(8,9)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;s3d4;d5s7;s5d8;d7s8;s6;w13;;s7s14;d15;s17;s17;;;;;s8s15;d16;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;;-1.7321,-3,0;-2.604,-4.5,0;0,2.0104,0;-2.6011,-2.4948,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-.866,-1.5,0;-2.6158,-6.5,0;-.866,-2.5,0;-1.7527,-7.0051,0;-1.7586,-8.005,0;-.8838,-6.5102,0;-.866,3.5104,0;-3.4649,-.9935,0;-5.2051,-3.9872,0;.6514,-4.3872,0;-2.6099,-5.5,0;0,-3,0;0,3.0104,0;-2.5996,-1.4948,0;-4.3412,-4.491,0;-.2161,-4.8846,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;.433,-1.25,0;-1.299,-1.25,0;-3.0503,-6.7474,0;-2.2586,-8.0021,0;-1.2586,-8.008,0;-1.7616,-8.505,0;-.6363,-6.9447,0;-1.1312,-6.0757,0;-.4493,-6.2627,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.7155,-1.4262,0;-3.2142,-.5609,0;-3.8975,-.7429,0;-4.9532,-3.5553,0;-5.457,-4.4191,0;-5.637,-3.7353,0;.4026,-3.9534,0;.9001,-4.8209,0;1.0851,-4.1384,0;-3.1099,-5.497,0;-2.1099,-5.5029,0;
Duplicates	ChEBI189123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189123.sdf