CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178985 (95042)

Formula C₂₃H₂₂O₅

MW 378.42

InChIKey JTSWCJCEJKEHGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.2183

PSA 86.99

MR 107.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.46468

PM7_Total_Energy_ev -4598.35776

PM7_Electronic_Energy_ev -37310.03732

PM7_Dipole_Debye 5.60048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 393.04

PM7_COSMO_Volue_cubic_ang 447.66

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.500771820448878

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

SMILES c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)Cc3ccccc3O)OC)O

Canonical_SMILES COc1cc(O)c(c(c1Cc1ccccc1O)O)C(=O)CCc1ccccc1

InChI 1/C23H22O5/c1-28-21-14-20(26)22(19(25)12-11-15-7-3-2-4-8-15)23(27)17(21)13-16-9-5-6-10-18(16)24/h2-10,14,24,26-27H,11-13H2,1H3

InChI_3D 1S/C23H22O5/c1-28-21-14-20(26)22(19(25)12-11-15-7-3-2-4-8-15)23(27)17(21)13-16-9-5-6-10-18(16)24/h2-10,14,24,26-27H,11-13H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,22,23,21,10,12,13,14,15,19,16,17,11,18,25,24,26,27,28/E:(3,4)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;;d9s13;d10s11;s10d14;d11s14;s11;;s13s14;s12;s19s22;d19;s15;s16;s18;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6306,10.5052,0;1.7705,11.0154,0;-.8675,1.5027,0;.8675,1.5027,0;2.6247,9.5052,0;.8956,10.5205,0;2.6011,5.5052,0;.866,5.5104,0;0,2.0104,0;1.7498,9.0104,0;1.738,7.0104,0;.8808,9.5155,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;0,5.0104,0;4.339,6.4976,0;1.7439,8.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.0103,9.0232,0;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;3.0659,10.7514,0;1.7757,11.5154,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0559,9.252,0;.4656,10.7756,0;3.0334,5.2539,0;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;-.4204,9.277,0;2.1662,3.7546,0;0,7.5181,0;

Duplicates ChEBI178985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178985.sdf

Formula	C₂₃H₂₂O₅
MW	378.42
InChIKey	JTSWCJCEJKEHGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.2183
PSA	86.99
MR	107.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.46468
PM7_Total_Energy_ev	-4598.35776
PM7_Electronic_Energy_ev	-37310.03732
PM7_Dipole_Debye	5.60048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	393.04
PM7_COSMO_Volue_cubic_ang	447.66
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.500771820448878
OPENEYE_Name	1-[2,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-4-methoxy-phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)Cc3ccccc3O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1Cc1ccccc1O)O)C(=O)CCc1ccccc1
InChI	1/C23H22O5/c1-28-21-14-20(26)22(19(25)12-11-15-7-3-2-4-8-15)23(27)17(21)13-16-9-5-6-10-18(16)24/h2-10,14,24,26-27H,11-13H2,1H3
InChI_3D	1S/C23H22O5/c1-28-21-14-20(26)22(19(25)12-11-15-7-3-2-4-8-15)23(27)17(21)13-16-9-5-6-10-18(16)24/h2-10,14,24,26-27H,11-13H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,22,23,21,10,12,13,14,15,19,16,17,11,18,25,24,26,27,28/E:(3,4)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;;d9s13;d10s11;s10d14;d11s14;s11;;s13s14;s12;s19s22;d19;s15;s16;s18;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6306,10.5052,0;1.7705,11.0154,0;-.8675,1.5027,0;.8675,1.5027,0;2.6247,9.5052,0;.8956,10.5205,0;2.6011,5.5052,0;.866,5.5104,0;0,2.0104,0;1.7498,9.0104,0;1.738,7.0104,0;.8808,9.5155,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;0,5.0104,0;4.339,6.4976,0;1.7439,8.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.0103,9.0232,0;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;3.0659,10.7514,0;1.7757,11.5154,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0559,9.252,0;.4656,10.7756,0;3.0334,5.2539,0;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;-.4204,9.277,0;2.1662,3.7546,0;0,7.5181,0;
Duplicates	ChEBI178985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178985.sdf