CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190834_s0_t0 (104717)

Formula C₂₁H₂₄O₆

MW 372.42

InChIKey OZIRNHWOGPNIHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.4739

PSA 93.06

MR 101.306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.20982

PM7_Total_Energy_ev -4674.35161

PM7_Electronic_Energy_ev -37632.56453

PM7_Dipole_Debye 2.78686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 374.2

PM7_COSMO_Volue_cubic_ang 469.79

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.5176333255975862

OPENEYE_Name (4~{R})-4-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(3-methoxyphenyl)heptane-3,5-dione

SMILES c1cc(cc(c1)OC)CCC(=O)C(C(=O)CCc2ccc(c(c2)OC)O)O

Canonical_SMILES COc1cccc(c1)CCC(=O)[C@H](C(=O)CCc1ccc(c(c1)OC)O)O

InChI 1/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,21-22,25H,7-8,10-11H2,1-2H3

InChI_3D 1S/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,21-22,25H,7-8,10-11H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:15,16,1,2,4,3,17,18,5,19,20,6,7,8,9,10,11,13,14,12,21,24,22,23,25,26,27/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;;s8;s9;s13s17;s14s18;s13s14;d13;d14;s11;s21;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-.8675,.4975,0;;4.3367,3.4937,0;-.8675,1.5027,0;4.3337,4.4938,0;.8675,1.5027,0;6.0718,3.4938,0;.8675,.4975,0;5.2012,2.9912,0;0,2.0104,0;5.2043,4.9964,0;6.0777,4.4989,0;3.4634,-1.0063,0;5.1969,-.0088,0;-.866,3.5104,0;6.9437,5.9989,0;1.7328,-.0038,0;5.1998,1.9912,0;2.5981,-.505,0;5.1983,.9912,0;4.3301,-.5075,0;3.4619,-2.0063,0;6.0622,-.51,0;5.2013,5.9964,0;4.8289,-1.3743,0;0,3.0104,0;6.9437,4.9989,0;-1.3001,.2469,0;0,-.5,0;3.9036,3.2437,0;-1.3012,1.7514,0;3.9004,4.7431,0;1.3012,1.7514,0;6.5041,3.2425,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;6.4437,5.9989,0;7.4437,5.9989,0;6.9437,6.4989,0;1.9834,.4289,0;1.4822,-.4364,0;5.6998,1.9905,0;4.6998,1.9919,0;2.3475,-.9377,0;2.8487,-.0724,0;4.6983,.9919,0;5.6983,.9905,0;4.0808,-.0741,0;4.7676,6.2451,0;4.5783,-1.8069,0;

Duplicates ChEBI190834_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t0.sdf

Formula	C₂₁H₂₄O₆
MW	372.42
InChIKey	OZIRNHWOGPNIHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.4739
PSA	93.06
MR	101.306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.20982
PM7_Total_Energy_ev	-4674.35161
PM7_Electronic_Energy_ev	-37632.56453
PM7_Dipole_Debye	2.78686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	374.2
PM7_COSMO_Volue_cubic_ang	469.79
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.5176333255975862
OPENEYE_Name	(4~{R})-4-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(3-methoxyphenyl)heptane-3,5-dione
SMILES	c1cc(cc(c1)OC)CCC(=O)C(C(=O)CCc2ccc(c(c2)OC)O)O
Canonical_SMILES	COc1cccc(c1)CCC(=O)[C@H](C(=O)CCc1ccc(c(c1)OC)O)O
InChI	1/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,21-22,25H,7-8,10-11H2,1-2H3
InChI_3D	1S/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,21-22,25H,7-8,10-11H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:15,16,1,2,4,3,17,18,5,19,20,6,7,8,9,10,11,13,14,12,21,24,22,23,25,26,27/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;;s8;s9;s13s17;s14s18;s13s14;d13;d14;s11;s21;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-.8675,.4975,0;;4.3367,3.4937,0;-.8675,1.5027,0;4.3337,4.4938,0;.8675,1.5027,0;6.0718,3.4938,0;.8675,.4975,0;5.2012,2.9912,0;0,2.0104,0;5.2043,4.9964,0;6.0777,4.4989,0;3.4634,-1.0063,0;5.1969,-.0088,0;-.866,3.5104,0;6.9437,5.9989,0;1.7328,-.0038,0;5.1998,1.9912,0;2.5981,-.505,0;5.1983,.9912,0;4.3301,-.5075,0;3.4619,-2.0063,0;6.0622,-.51,0;5.2013,5.9964,0;4.8289,-1.3743,0;0,3.0104,0;6.9437,4.9989,0;-1.3001,.2469,0;0,-.5,0;3.9036,3.2437,0;-1.3012,1.7514,0;3.9004,4.7431,0;1.3012,1.7514,0;6.5041,3.2425,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;6.4437,5.9989,0;7.4437,5.9989,0;6.9437,6.4989,0;1.9834,.4289,0;1.4822,-.4364,0;5.6998,1.9905,0;4.6998,1.9919,0;2.3475,-.9377,0;2.8487,-.0724,0;4.6983,.9919,0;5.6983,.9905,0;4.0808,-.0741,0;4.7676,6.2451,0;4.5783,-1.8069,0;
Duplicates	ChEBI190834_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t0.sdf