CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185117 (99778)

Formula C₂₃H₂₄O₆

MW 396.44

InChIKey SLBZGVSJTQHLIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

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 4.24

logP 4.723

PSA 74.22

MR 110.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.46252

PM7_Total_Energy_ev -4918.72111

PM7_Electronic_Energy_ev -39897.36424

PM7_Dipole_Debye 5.12801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 414.82

PM7_COSMO_Volue_cubic_ang 480.49

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.9512800109796267

OPENEYE_Name (~{Z})-3-(1,3-benzodioxol-5-yl)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-prop-2-en-1-one

SMILES c1cc2c(cc1C(=CC(=O)c3cc(c(cc3OC)OC)CC=C(C)C)O)OCO2

Canonical_SMILES COc1cc(OC)c(cc1C(=O)/C=C(/c1ccc2c(c1)OCO2)O)CC=C(C)C

InChI 1/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3

InChI_3D 1S/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11-

AuxInfo 1/0/N:19,20,22,21,14,23,1,2,3,4,13,5,18,17,6,8,7,15,16,9,12,11,10,27,24,29,28,25,26/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3;s2;s4d9;d5s7;s5d8;;;s6w13;s7s13;d14;;s17;s17;;;s8s14;d16;s9s18;s10s18;s15;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:;.868,.5079,0;-4.328,-1.5144,0;.868,-1.5037,0;-4.3338,.4908,0;0,-1.0058,0;-3.4641,-1.0107,0;-5.1992,-1.013,0;1.736,0,0;1.736,-1.0071,0;-3.4626,-.0106,0;-5.2066,-.0079,0;-1.732,-1.0082,0;-6.9269,-2.0205,0;-.8653,-1.507,0;-2.5974,-1.5094,0;-7.7951,-1.5243,0;3.2858,-.5036,0;-8.6589,-2.0281,0;-7.7995,-.5243,0;-2.5965,1.4893,0;-6.0747,1.4909,0;-6.0631,-1.5168,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-2.5965,.4893,0;-6.0733,.4909,0;-.4337,.2487,0;.868,1.0079,0;-4.3266,-2.0144,0;.8677,-2.0037,0;-4.3331,.9908,0;-1.7328,-.5082,0;-6.9247,-2.5205,0;3.6573,-.169,0;3.6574,-.8382,0;-8.9108,-1.5962,0;-9.0909,-2.28,0;-8.4071,-2.46,0;-7.2995,-.5222,0;-8.2994,-.5265,0;-7.8016,-.0243,0;-3.0965,1.4894,0;-2.0965,1.4893,0;-2.5965,1.9893,0;-5.5747,1.4916,0;-6.5747,1.4902,0;-6.0754,1.9909,0;-6.3149,-1.0849,0;-5.8112,-1.9487,0;-.4306,-2.7564,0;

Duplicates ChEBI185117

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185117.sdf

Formula	C₂₃H₂₄O₆
MW	396.44
InChIKey	SLBZGVSJTQHLIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
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	4.24
logP	4.723
PSA	74.22
MR	110.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.46252
PM7_Total_Energy_ev	-4918.72111
PM7_Electronic_Energy_ev	-39897.36424
PM7_Dipole_Debye	5.12801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	414.82
PM7_COSMO_Volue_cubic_ang	480.49
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.9512800109796267
OPENEYE_Name	(~{Z})-3-(1,3-benzodioxol-5-yl)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-prop-2-en-1-one
SMILES	c1cc2c(cc1C(=CC(=O)c3cc(c(cc3OC)OC)CC=C(C)C)O)OCO2
Canonical_SMILES	COc1cc(OC)c(cc1C(=O)/C=C(/c1ccc2c(c1)OCO2)O)CC=C(C)C
InChI	1/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3
InChI_3D	1S/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11-
AuxInfo	1/0/N:19,20,22,21,14,23,1,2,3,4,13,5,18,17,6,8,7,15,16,9,12,11,10,27,24,29,28,25,26/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3;s2;s4d9;d5s7;s5d8;;;s6w13;s7s13;d14;;s17;s17;;;s8s14;d16;s9s18;s10s18;s15;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:;.868,.5079,0;-4.328,-1.5144,0;.868,-1.5037,0;-4.3338,.4908,0;0,-1.0058,0;-3.4641,-1.0107,0;-5.1992,-1.013,0;1.736,0,0;1.736,-1.0071,0;-3.4626,-.0106,0;-5.2066,-.0079,0;-1.732,-1.0082,0;-6.9269,-2.0205,0;-.8653,-1.507,0;-2.5974,-1.5094,0;-7.7951,-1.5243,0;3.2858,-.5036,0;-8.6589,-2.0281,0;-7.7995,-.5243,0;-2.5965,1.4893,0;-6.0747,1.4909,0;-6.0631,-1.5168,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-2.5965,.4893,0;-6.0733,.4909,0;-.4337,.2487,0;.868,1.0079,0;-4.3266,-2.0144,0;.8677,-2.0037,0;-4.3331,.9908,0;-1.7328,-.5082,0;-6.9247,-2.5205,0;3.6573,-.169,0;3.6574,-.8382,0;-8.9108,-1.5962,0;-9.0909,-2.28,0;-8.4071,-2.46,0;-7.2995,-.5222,0;-8.2994,-.5265,0;-7.8016,-.0243,0;-3.0965,1.4894,0;-2.0965,1.4893,0;-2.5965,1.9893,0;-5.5747,1.4916,0;-6.5747,1.4902,0;-6.0754,1.9909,0;-6.3149,-1.0849,0;-5.8112,-1.9487,0;-.4306,-2.7564,0;
Duplicates	ChEBI185117
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185117.sdf