CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16931_t1 (13211)

Formula C₂₈H₃₂O₆

MW 464.56

InChIKey LSLZNZWDXZFRPE-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 6.019

PSA 74.22

MR 134.56

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.59338

PM7_Total_Energy_ev -5639.53093

PM7_Electronic_Energy_ev -49263.74904

PM7_Dipole_Debye 1.89101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 509.62

PM7_COSMO_Volue_cubic_ang 582.22

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.7344815571113705

OPENEYE_Name (1~{E},4~{Z},6~{E})-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one

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

Canonical_SMILES COc1cc(/C=C/C(=C(/C(=O)/C=C/c2ccc(c(c2)OC)OC)CC2CCC2)/O)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/h8-15,17-19,29H,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/h8-15,17-19,29H,5-7,16H2,1-4H3/b12-8+,13-9+,23-22-

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:(6,7)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s19;s19;s20s21;;;;;s22;w17s18s27;s17;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;s29;/rC:;6.9347,2.9887,0;-.8675,.4975,0;7.7993,3.4913,0;.8675,1.5027,0;7.8024,1.4861,0;.8675,.4975,0;6.9318,1.9887,0;-.8675,1.5027,0;8.6699,2.9887,0;0,2.0104,0;8.6758,1.9835,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1969,-.0088,0;3.337,4.2439,0;3.3356,3.2439,0;4.337,4.2425,0;4.3356,3.2425,0;-2.3886,3.3732,0;9.5315,4.4912,0;.866,3.5104,0;10.4079,1.9835,0;4.333,1.4925,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-2.3856,2.3732,0;9.5344,3.4912,0;0,3.0104,0;9.5418,1.4835,0;0,-.5,0;6.5017,3.2387,0;-1.3001,.2469,0;7.7986,3.9913,0;1.3012,1.7514,0;7.8009,.9861,0;1.7321,-.5038,0;5.6324,1.7406,0;2.6003,.995,0;6.4963,.2393,0;3.3378,4.7439,0;2.837,4.2446,0;2.8356,3.2446,0;3.3349,2.7439,0;4.837,4.2417,0;4.3378,4.7425,0;4.8356,3.2417,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;9.0315,4.4897,0;10.0315,4.4927,0;9.53,4.9912,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.6579,1.5505,0;10.1579,2.4165,0;10.8409,2.2335,0;3.833,1.4932,0;4.833,1.4917,0;3.03,-1.2556,0;

Duplicates DB16931_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t1.sdf

Formula	C₂₈H₃₂O₆
MW	464.56
InChIKey	LSLZNZWDXZFRPE-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	6.019
PSA	74.22
MR	134.56
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.59338
PM7_Total_Energy_ev	-5639.53093
PM7_Electronic_Energy_ev	-49263.74904
PM7_Dipole_Debye	1.89101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	509.62
PM7_COSMO_Volue_cubic_ang	582.22
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.7344815571113705
OPENEYE_Name	(1~{E},4~{Z},6~{E})-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one
SMILES	c1cc(c(cc1C=CC(=C(C(=O)C=Cc2ccc(c(c2)OC)OC)CC3CCC3)O)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=C(/C(=O)/C=C/c2ccc(c(c2)OC)OC)CC2CCC2)/O)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/h8-15,17-19,29H,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/h8-15,17-19,29H,5-7,16H2,1-4H3/b12-8+,13-9+,23-22-
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:(6,7)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s19;s19;s20s21;;;;;s22;w17s18s27;s17;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;s29;/rC:;6.9347,2.9887,0;-.8675,.4975,0;7.7993,3.4913,0;.8675,1.5027,0;7.8024,1.4861,0;.8675,.4975,0;6.9318,1.9887,0;-.8675,1.5027,0;8.6699,2.9887,0;0,2.0104,0;8.6758,1.9835,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1969,-.0088,0;3.337,4.2439,0;3.3356,3.2439,0;4.337,4.2425,0;4.3356,3.2425,0;-2.3886,3.3732,0;9.5315,4.4912,0;.866,3.5104,0;10.4079,1.9835,0;4.333,1.4925,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-2.3856,2.3732,0;9.5344,3.4912,0;0,3.0104,0;9.5418,1.4835,0;0,-.5,0;6.5017,3.2387,0;-1.3001,.2469,0;7.7986,3.9913,0;1.3012,1.7514,0;7.8009,.9861,0;1.7321,-.5038,0;5.6324,1.7406,0;2.6003,.995,0;6.4963,.2393,0;3.3378,4.7439,0;2.837,4.2446,0;2.8356,3.2446,0;3.3349,2.7439,0;4.837,4.2417,0;4.3378,4.7425,0;4.8356,3.2417,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;9.0315,4.4897,0;10.0315,4.4927,0;9.53,4.9912,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.6579,1.5505,0;10.1579,2.4165,0;10.8409,2.2335,0;3.833,1.4932,0;4.833,1.4917,0;3.03,-1.2556,0;
Duplicates	DB16931_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16931_t1.sdf