CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184635 (99338)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey NFGKDMWKUSDLNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.2335

PSA 64.99

MR 87.4295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.77583

PM7_Total_Energy_ev -3955.90974

PM7_Electronic_Energy_ev -28900.53559

PM7_Dipole_Debye 6.1599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 343.26

PM7_COSMO_Volue_cubic_ang 382.9

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.5160193741988115

OPENEYE_Name 1-(2-hydroxy-3,4,6-trimethoxy-phenyl)-3-phenyl-propan-1-one

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

Canonical_SMILES COc1cc(OC)c(c(c1C(=O)CCc1ccccc1)O)OC

InChI 1/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3

InChI_3D 1S/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,17,18,6,8,13,9,10,7,11,12,19,20,21,22,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s7;;;;s8;s13s17;d13;s11;s9s14;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,5.5079,0;.866,5.5104,0;0,2.0104,0;1.7328,5.0116,0;2.6025,6.5131,0;.8675,6.5156,0;1.7357,7.022,0;0,5.0104,0;2.5967,3.5104,0;4.3345,6.5055,0;2.6039,8.5208,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.0007,7.0143,0;1.7314,4.0116,0;3.4707,7.0093,0;1.7372,8.022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,5.2566,0;2.346,3.0777,0;2.8473,3.943,0;3.0293,3.2598,0;4.5864,6.9374,0;4.0826,6.0736,0;4.7664,6.2536,0;2.8533,8.0874,0;2.3545,8.9542,0;3.0373,8.7702,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;0,7.5143,0;

Duplicates ChEBI184635

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184635.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	NFGKDMWKUSDLNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.2335
PSA	64.99
MR	87.4295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.77583
PM7_Total_Energy_ev	-3955.90974
PM7_Electronic_Energy_ev	-28900.53559
PM7_Dipole_Debye	6.1599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	343.26
PM7_COSMO_Volue_cubic_ang	382.9
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.5160193741988115
OPENEYE_Name	1-(2-hydroxy-3,4,6-trimethoxy-phenyl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c(c(c1C(=O)CCc1ccccc1)O)OC
InChI	1/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3
InChI_3D	1S/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,17,18,6,8,13,9,10,7,11,12,19,20,21,22,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s7;;;;s8;s13s17;d13;s11;s9s14;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,5.5079,0;.866,5.5104,0;0,2.0104,0;1.7328,5.0116,0;2.6025,6.5131,0;.8675,6.5156,0;1.7357,7.022,0;0,5.0104,0;2.5967,3.5104,0;4.3345,6.5055,0;2.6039,8.5208,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.0007,7.0143,0;1.7314,4.0116,0;3.4707,7.0093,0;1.7372,8.022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,5.2566,0;2.346,3.0777,0;2.8473,3.943,0;3.0293,3.2598,0;4.5864,6.9374,0;4.0826,6.0736,0;4.7664,6.2536,0;2.8533,8.0874,0;2.3545,8.9542,0;3.0373,8.7702,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;0,7.5143,0;
Duplicates	ChEBI184635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184635.sdf