CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180969 (96715)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey BAHHZVVNFAOLAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.3227

PSA 74.22

MR 94.2395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.82006

PM7_Total_Energy_ev -4373.31121

PM7_Electronic_Energy_ev -31891.51906

PM7_Dipole_Debye 3.58745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 376.23

PM7_COSMO_Volue_cubic_ang 411.11

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.515439546909628

OPENEYE_Name (~{E})-3-(4-hydroxy-3-methoxy-phenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC)OC)OC)O

Canonical_SMILES COc1cc(OC)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3

InChI_3D 1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+

AuxInfo 1/0/N:17,16,18,19,1,13,2,14,3,4,5,6,10,8,15,9,11,12,7,21,20,23,22,24,25/E:(3,4)(10,11)(17,18)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;;;;d15;s8;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.6379,-4.3772,0;2.373,-4.3848,0;.8675,.4975,0;1.5121,-2.8784,0;-.8675,1.5027,0;0,2.0104,0;1.5003,-4.8836,0;.6394,-3.3772,0;2.3834,-3.3797,0;2.3818,-.3797,0;2.3803,-1.3797,0;1.5136,-1.8784,0;.866,3.5104,0;.6255,-6.3785,0;-1.0927,-3.3721,0;4.1154,-3.3873,0;.6483,-1.3772,0;-1.735,2.0001,0;0,3.0104,0;1.4944,-5.8835,0;-.2252,-2.8746,0;3.2516,-2.8835,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.2038,-4.6253,0;2.8042,-4.638,0;2.8151,-.1303,0;2.813,-1.6303,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;.378,-5.944,0;.8729,-6.8129,0;.191,-6.6259,0;-.8439,-3.8058,0;-1.3414,-2.9383,0;-1.5264,-3.6208,0;4.3673,-2.9554,0;3.8635,-3.8192,0;4.5473,-3.6392,0;-2.1673,1.7489,0;

Duplicates ChEBI180969

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180969.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	BAHHZVVNFAOLAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.3227
PSA	74.22
MR	94.2395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.82006
PM7_Total_Energy_ev	-4373.31121
PM7_Electronic_Energy_ev	-31891.51906
PM7_Dipole_Debye	3.58745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	376.23
PM7_COSMO_Volue_cubic_ang	411.11
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.515439546909628
OPENEYE_Name	(~{E})-3-(4-hydroxy-3-methoxy-phenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC)OC)OC)O
Canonical_SMILES	COc1cc(OC)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3
InChI_3D	1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+
AuxInfo	1/0/N:17,16,18,19,1,13,2,14,3,4,5,6,10,8,15,9,11,12,7,21,20,23,22,24,25/E:(3,4)(10,11)(17,18)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;;;;d15;s8;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.6379,-4.3772,0;2.373,-4.3848,0;.8675,.4975,0;1.5121,-2.8784,0;-.8675,1.5027,0;0,2.0104,0;1.5003,-4.8836,0;.6394,-3.3772,0;2.3834,-3.3797,0;2.3818,-.3797,0;2.3803,-1.3797,0;1.5136,-1.8784,0;.866,3.5104,0;.6255,-6.3785,0;-1.0927,-3.3721,0;4.1154,-3.3873,0;.6483,-1.3772,0;-1.735,2.0001,0;0,3.0104,0;1.4944,-5.8835,0;-.2252,-2.8746,0;3.2516,-2.8835,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.2038,-4.6253,0;2.8042,-4.638,0;2.8151,-.1303,0;2.813,-1.6303,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;.378,-5.944,0;.8729,-6.8129,0;.191,-6.6259,0;-.8439,-3.8058,0;-1.3414,-2.9383,0;-1.5264,-3.6208,0;4.3673,-2.9554,0;3.8635,-3.8192,0;4.5473,-3.6392,0;-2.1673,1.7489,0;
Duplicates	ChEBI180969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180969.sdf