CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8177 (3647)

Formula C₂₄H₃₄O₆

MW 418.53

InChIKey KFLQGJQSLUYUBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.0314

PSA 55.38

MR 117.682

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.07672

PM7_Total_Energy_ev -5176.48637

PM7_Electronic_Energy_ev -48088.017

PM7_Dipole_Debye 6.65725

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 419.46

PM7_COSMO_Volue_cubic_ang 550.14

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 1.9570029233190915

OPENEYE_Name 4-[(2~{S},3~{S})-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene

SMILES c1cc(c(cc1CC(COC)C(Cc2ccc(c(c2)OC)OC)COC)OC)OC

Canonical_SMILES COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC

InChI 1/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3

InChI_3D 1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1

AuxInfo 1/0/N:17,18,13,14,15,16,1,2,3,4,19,20,5,6,21,22,7,8,23,24,9,10,11,12,29,30,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;s7;s8;;;s19s21;s20s22s23;s9s13;s10s14;s11s15;s12s16;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;4.6949,-1.8753,0;-.8675,.4975,0;5.5624,-2.3728,0;.8675,1.5027,0;3.8274,-3.378,0;.8675,.4975,0;3.8274,-2.3728,0;-.8675,1.5027,0;5.5624,-3.378,0;0,2.0104,0;4.6949,-3.8857,0;-2.3886,3.3732,0;7.2945,-3.3729,0;.866,3.5104,0;3.8289,-5.3857,0;4.1019,2.0909,0;.5931,-3.9662,0;1.7328,-.0038,0;2.9621,-1.8716,0;3.0994,.3603,0;1.5956,-2.2356,0;2.5981,-.505,0;2.0968,-1.3703,0;-2.3856,2.3732,0;6.4299,-3.8755,0;0,3.0104,0;4.6949,-4.8857,0;3.6006,1.2256,0;1.0943,-3.1009,0;0,-.5,0;4.6949,-1.3753,0;-1.3001,.2469,0;5.9951,-2.1222,0;1.3012,1.7514,0;3.3937,-3.6267,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.0432,-2.9406,0;7.5458,-3.8052,0;7.7268,-3.1216,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.5789,-4.9527,0;4.0789,-5.8187,0;3.3959,-5.6357,0;3.6692,2.3415,0;4.5345,1.8403,0;4.3525,2.5235,0;1.0257,-4.2168,0;.1604,-3.7156,0;.3424,-4.3989,0;1.9834,.4289,0;1.4822,-.4364,0;2.7115,-2.3042,0;3.2128,-1.4389,0;2.6667,.6109,0;3.532,.1097,0;2.0282,-2.4862,0;1.1629,-1.985,0;3.0307,-.7556,0;1.6642,-1.1197,0;

Duplicates ChEBI8177;ChEBI182916_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8177.sdf

Formula	C₂₄H₃₄O₆
MW	418.53
InChIKey	KFLQGJQSLUYUBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.0314
PSA	55.38
MR	117.682
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.07672
PM7_Total_Energy_ev	-5176.48637
PM7_Electronic_Energy_ev	-48088.017
PM7_Dipole_Debye	6.65725
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	419.46
PM7_COSMO_Volue_cubic_ang	550.14
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	1.9570029233190915
OPENEYE_Name	4-[(2~{S},3~{S})-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene
SMILES	c1cc(c(cc1CC(COC)C(Cc2ccc(c(c2)OC)OC)COC)OC)OC
Canonical_SMILES	COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC
InChI	1/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3
InChI_3D	1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
AuxInfo	1/0/N:17,18,13,14,15,16,1,2,3,4,19,20,5,6,21,22,7,8,23,24,9,10,11,12,29,30,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;s7;s8;;;s19s21;s20s22s23;s9s13;s10s14;s11s15;s12s16;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;4.6949,-1.8753,0;-.8675,.4975,0;5.5624,-2.3728,0;.8675,1.5027,0;3.8274,-3.378,0;.8675,.4975,0;3.8274,-2.3728,0;-.8675,1.5027,0;5.5624,-3.378,0;0,2.0104,0;4.6949,-3.8857,0;-2.3886,3.3732,0;7.2945,-3.3729,0;.866,3.5104,0;3.8289,-5.3857,0;4.1019,2.0909,0;.5931,-3.9662,0;1.7328,-.0038,0;2.9621,-1.8716,0;3.0994,.3603,0;1.5956,-2.2356,0;2.5981,-.505,0;2.0968,-1.3703,0;-2.3856,2.3732,0;6.4299,-3.8755,0;0,3.0104,0;4.6949,-4.8857,0;3.6006,1.2256,0;1.0943,-3.1009,0;0,-.5,0;4.6949,-1.3753,0;-1.3001,.2469,0;5.9951,-2.1222,0;1.3012,1.7514,0;3.3937,-3.6267,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.0432,-2.9406,0;7.5458,-3.8052,0;7.7268,-3.1216,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.5789,-4.9527,0;4.0789,-5.8187,0;3.3959,-5.6357,0;3.6692,2.3415,0;4.5345,1.8403,0;4.3525,2.5235,0;1.0257,-4.2168,0;.1604,-3.7156,0;.3424,-4.3989,0;1.9834,.4289,0;1.4822,-.4364,0;2.7115,-2.3042,0;3.2128,-1.4389,0;2.6667,.6109,0;3.532,.1097,0;2.0282,-2.4862,0;1.1629,-1.985,0;3.0307,-.7556,0;1.6642,-1.1197,0;
Duplicates	ChEBI8177;ChEBI182916_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8177.sdf