CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16931_t0 (13210)

Formula C₂₈H₃₂O₆

MW 464.56

InChIKey PJOSHEDKRPRCAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 5.3922

PSA 71.06

MR 133.662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.41654

PM7_Total_Energy_ev -5639.76073

PM7_Electronic_Energy_ev -48650.23598

PM7_Dipole_Debye 3.92323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 519.5

PM7_COSMO_Volue_cubic_ang 577.82

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.751668523316062

OPENEYE_Name (1~{E},6~{E})-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

SMILES c1cc(c(cc1C=CC(=O)C(C(=O)C=Cc2ccc(c(c2)OC)OC)CC3CCC3)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)[C@H](C(=O)/C=C/c2ccc(c(c2)OC)OC)CC2CCC2)ccc1OC

InChI 1/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3

InChI_3D 1S/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3/b12-8+,13-9+

AuxInfo 1/0/N:23,24,25,26,19,20,21,13,14,1,2,15,16,3,4,27,5,6,22,7,8,28,17,18,9,10,11,12,29,30,31,32,33,34/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s19;s19;s20s21;;;;;s22;s17s18s27;d17;d18;s9s23;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4875,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0254,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;3.7021,3.5915,0;4.2009,2.7247,0;2.8354,3.0927,0;3.3341,2.226,0;-2.3886,3.3732,0;11.2627,-.5126,0;.866,3.5104,0;9.5292,-2.5254,0;3.8329,1.3592,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;-2.3856,2.3732,0;10.3982,-1.0152,0;0,3.0104,0;8.6632,-2.0254,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;3.4527,4.0248,0;4.1355,3.8408,0;4.6342,2.9741,0;4.4502,2.2913,0;2.402,2.8434,0;2.586,3.5261,0;2.9007,1.9766,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;11.0115,-.0804,0;11.514,-.9449,0;11.695,-.2614,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.2792,-2.9585,0;9.7792,-2.0924,0;9.9622,-2.7754,0;4.2662,1.6086,0;3.3995,1.1099,0;4.581,.0591,0;

Duplicates DB16931_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t0.sdf

Formula	C₂₈H₃₂O₆
MW	464.56
InChIKey	PJOSHEDKRPRCAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	5.3922
PSA	71.06
MR	133.662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.41654
PM7_Total_Energy_ev	-5639.76073
PM7_Electronic_Energy_ev	-48650.23598
PM7_Dipole_Debye	3.92323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	519.5
PM7_COSMO_Volue_cubic_ang	577.82
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.751668523316062
OPENEYE_Name	(1~{E},6~{E})-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILES	c1cc(c(cc1C=CC(=O)C(C(=O)C=Cc2ccc(c(c2)OC)OC)CC3CCC3)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)[C@H](C(=O)/C=C/c2ccc(c(c2)OC)OC)CC2CCC2)ccc1OC
InChI	1/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3
InChI_3D	1S/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3/b12-8+,13-9+
AuxInfo	1/0/N:23,24,25,26,19,20,21,13,14,1,2,15,16,3,4,27,5,6,22,7,8,28,17,18,9,10,11,12,29,30,31,32,33,34/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s19;s19;s20s21;;;;;s22;s17s18s27;d17;d18;s9s23;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4875,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0254,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;3.7021,3.5915,0;4.2009,2.7247,0;2.8354,3.0927,0;3.3341,2.226,0;-2.3886,3.3732,0;11.2627,-.5126,0;.866,3.5104,0;9.5292,-2.5254,0;3.8329,1.3592,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;-2.3856,2.3732,0;10.3982,-1.0152,0;0,3.0104,0;8.6632,-2.0254,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;3.4527,4.0248,0;4.1355,3.8408,0;4.6342,2.9741,0;4.4502,2.2913,0;2.402,2.8434,0;2.586,3.5261,0;2.9007,1.9766,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;11.0115,-.0804,0;11.514,-.9449,0;11.695,-.2614,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.2792,-2.9585,0;9.7792,-2.0924,0;9.9622,-2.7754,0;4.2662,1.6086,0;3.3995,1.1099,0;4.581,.0591,0;
Duplicates	DB16931_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t0.sdf