CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI847_s0 (208)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey PQWHNGRYDDJGPN-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 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.4987

PSA 64.99

MR 86.5683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.00648

PM7_Total_Energy_ev -3956.12533

PM7_Electronic_Energy_ev -30324.89362

PM7_Dipole_Debye 6.00768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 314.91

PM7_COSMO_Volue_cubic_ang 391.89

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.38144163682569

OPENEYE_Name (2~{R})-1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)C(Cc2ccc(cc2)OC)O)OC)OC

Canonical_SMILES COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1OC)OC)O

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

InChI_3D 1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:14,15,16,2,3,5,6,4,1,17,7,9,10,11,8,18,12,13,20,19,21,22,23/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;;;s9;s13s17;d13;s18;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-7.7988,-.523,0;1.7313,-1.0038,0;.866,3.5104,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-2.097,.633,0;-6.9313,-1.0204,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;-8.0475,-.9567,0;-7.55,-.0892,0;-8.2325,-.2742,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3457,.1993,0;

Duplicates ChEBI847_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI847_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI847_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI847_s0.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	PQWHNGRYDDJGPN-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	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.4987
PSA	64.99
MR	86.5683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.00648
PM7_Total_Energy_ev	-3956.12533
PM7_Electronic_Energy_ev	-30324.89362
PM7_Dipole_Debye	6.00768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	314.91
PM7_COSMO_Volue_cubic_ang	391.89
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.38144163682569
OPENEYE_Name	(2~{R})-1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)C(Cc2ccc(cc2)OC)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1OC)OC)O
InChI	1/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3
InChI_3D	1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:14,15,16,2,3,5,6,4,1,17,7,9,10,11,8,18,12,13,20,19,21,22,23/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;;;s9;s13s17;d13;s18;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-7.7988,-.523,0;1.7313,-1.0038,0;.866,3.5104,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-2.097,.633,0;-6.9313,-1.0204,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;-8.0475,-.9567,0;-7.55,-.0892,0;-8.2325,-.2742,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3457,.1993,0;
Duplicates	ChEBI847_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI847_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI847_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI847_s0.sdf