CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195288 (108427)

Formula C₂₇H₃₆O₆

MW 456.58

InChIKey HFZTVRRNBDAJIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.4874

PSA 55.38

MR 123.606

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.4101

PM7_Total_Energy_ev -5575.39406

PM7_Electronic_Energy_ev -56970.25473

PM7_Dipole_Debye 0.77526

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 446.72

PM7_COSMO_Volue_cubic_ang 548.38

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -4.021

PM7_Electronigativity_ev 4.021

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 1.7861733318603623

OPENEYE_Name (4~{R},7~{R},8~{R},13~{R},16~{R},17~{R},22~{R},25~{R},26~{R})-4,7,13,16,22,25-hexamethyl-3,5,12,14,21,23-hexaoxaheptacyclo[18.7.0.0^{2,10}.0^{4,8}.0^{11,19}.0^{13,17}.0^{22,26}]heptacosa-1,10,19-triene

SMILES c12c3c(c4c(c1OC5(C(C2)C(CO5)C)C)CC6C(COC6(O4)C)C)CC7C(COC7(O3)C)C

Canonical_SMILES C[C@H]1CO[C@]2([C@@H]1Cc1c(O2)c2C[C@@H]3[C@@H](C)CO[C@@]3(Oc2c2c1O[C@@]1(C)OC[C@@H]([C@H]1C2)C)C)C

InChI 1/C27H36O6/c1-13-10-28-25(4)19(13)7-16-22(31-25)17-8-20-14(2)12-30-27(20,6)33-24(17)18-9-21-15(3)11-29-26(21,5)32-23(16)18/h13-15,19-21H,7-12H2,1-6H3

InChI_3D 1S/C27H36O6/c1-13-10-28-25(4)19(13)7-16-22(31-25)17-8-20-14(2)12-30-27(20,6)33-24(17)18-9-21-15(3)11-29-26(21,5)32-23(16)18/h13-15,19-21H,7-12H2,1-6H3/t13-,14-,15-,19+,20+,21+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:22,24,23,25,26,27,7,9,8,10,11,12,16,18,17,1,3,2,13,15,14,5,4,6,19,20,21,31,32,33,29,28,30/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)(31,32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;;;;s7;s8;s9;s10s13;s11s14;s12s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4s20;s5s19;s6s21;s10s19;s11s20;s12s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;-1.5,.866,0;-1.5,-.866,0;-.5,.866,0;-.5,-.866,0;-2,0,0;1,0,0;-2,1.7321,0;-2,-1.7321,0;2.5827,-2.0685,0;-1,4.1369,0;-4.5827,-2.0685,0;1.5,-.866,0;-1.5,2.5981,0;-3,-1.732,0;2.4781,-1.0739,0;-1.809,3.5491,0;-3.6691,-2.4752,0;1,-1.7321,0;-.5,2.5981,0;-3.5,-.866,0;2.6611,.6665,0;-3.4077,2.8373,0;-2.2534,-3.5038,0;.2882,-3.3308,0;1.2404,2.781,0;-4.5286,.5498,0;0,1.7321,0;0,-1.7321,0;-3,0,0;1.6691,-2.4752,0;-.191,3.5491,0;-4.4781,-1.0739,0;.9132,.4924,0;1.4698,.171,0;-2.383,1.4107,0;-2.383,2.0534,0;-1.5302,-1.9031,0;-2.0868,-2.2245,0;3.0717,-1.9645,0;2.7372,-2.544,0;-1.3346,4.5085,0;-.6654,4.5085,0;-4.7372,-2.544,0;-5.0718,-1.9645,0;1.7034,-1.3228,0;-1.25,2.1651,0;-2.75,-1.299,0;2.9781,-1.0739,0;-2.059,3.9821,0;-3.9191,-2.9082,0;2.1638,.7187,0;3.1583,.6142,0;2.7133,1.1637,0;-3.2044,2.3806,0;-3.6111,3.2941,0;-3.8645,2.634,0;-1.9595,-3.0993,0;-2.5472,-3.9083,0;-1.8488,-3.7977,0;-.1686,-3.1274,0;.745,-3.5341,0;.0848,-3.7875,0;1.1881,3.2783,0;1.2927,2.2837,0;1.7377,2.8333,0;-4.9331,.2559,0;-4.1241,.8436,0;-4.8225,.9543,0;

Duplicates ChEBI195288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195288.sdf

Formula	C₂₇H₃₆O₆
MW	456.58
InChIKey	HFZTVRRNBDAJIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.4874
PSA	55.38
MR	123.606
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.4101
PM7_Total_Energy_ev	-5575.39406
PM7_Electronic_Energy_ev	-56970.25473
PM7_Dipole_Debye	0.77526
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	446.72
PM7_COSMO_Volue_cubic_ang	548.38
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-4.021
PM7_Electronigativity_ev	4.021
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	1.7861733318603623
OPENEYE_Name	(4~{R},7~{R},8~{R},13~{R},16~{R},17~{R},22~{R},25~{R},26~{R})-4,7,13,16,22,25-hexamethyl-3,5,12,14,21,23-hexaoxaheptacyclo[18.7.0.0^{2,10}.0^{4,8}.0^{11,19}.0^{13,17}.0^{22,26}]heptacosa-1,10,19-triene
SMILES	c12c3c(c4c(c1OC5(C(C2)C(CO5)C)C)CC6C(COC6(O4)C)C)CC7C(COC7(O3)C)C
Canonical_SMILES	C[C@H]1CO[C@]2([C@@H]1Cc1c(O2)c2C[C@@H]3[C@@H](C)CO[C@@]3(Oc2c2c1O[C@@]1(C)OC[C@@H]([C@H]1C2)C)C)C
InChI	1/C27H36O6/c1-13-10-28-25(4)19(13)7-16-22(31-25)17-8-20-14(2)12-30-27(20,6)33-24(17)18-9-21-15(3)11-29-26(21,5)32-23(16)18/h13-15,19-21H,7-12H2,1-6H3
InChI_3D	1S/C27H36O6/c1-13-10-28-25(4)19(13)7-16-22(31-25)17-8-20-14(2)12-30-27(20,6)33-24(17)18-9-21-15(3)11-29-26(21,5)32-23(16)18/h13-15,19-21H,7-12H2,1-6H3/t13-,14-,15-,19+,20+,21+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:22,24,23,25,26,27,7,9,8,10,11,12,16,18,17,1,3,2,13,15,14,5,4,6,19,20,21,31,32,33,29,28,30/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)(31,32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;;;;s7;s8;s9;s10s13;s11s14;s12s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4s20;s5s19;s6s21;s10s19;s11s20;s12s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;-1.5,.866,0;-1.5,-.866,0;-.5,.866,0;-.5,-.866,0;-2,0,0;1,0,0;-2,1.7321,0;-2,-1.7321,0;2.5827,-2.0685,0;-1,4.1369,0;-4.5827,-2.0685,0;1.5,-.866,0;-1.5,2.5981,0;-3,-1.732,0;2.4781,-1.0739,0;-1.809,3.5491,0;-3.6691,-2.4752,0;1,-1.7321,0;-.5,2.5981,0;-3.5,-.866,0;2.6611,.6665,0;-3.4077,2.8373,0;-2.2534,-3.5038,0;.2882,-3.3308,0;1.2404,2.781,0;-4.5286,.5498,0;0,1.7321,0;0,-1.7321,0;-3,0,0;1.6691,-2.4752,0;-.191,3.5491,0;-4.4781,-1.0739,0;.9132,.4924,0;1.4698,.171,0;-2.383,1.4107,0;-2.383,2.0534,0;-1.5302,-1.9031,0;-2.0868,-2.2245,0;3.0717,-1.9645,0;2.7372,-2.544,0;-1.3346,4.5085,0;-.6654,4.5085,0;-4.7372,-2.544,0;-5.0718,-1.9645,0;1.7034,-1.3228,0;-1.25,2.1651,0;-2.75,-1.299,0;2.9781,-1.0739,0;-2.059,3.9821,0;-3.9191,-2.9082,0;2.1638,.7187,0;3.1583,.6142,0;2.7133,1.1637,0;-3.2044,2.3806,0;-3.6111,3.2941,0;-3.8645,2.634,0;-1.9595,-3.0993,0;-2.5472,-3.9083,0;-1.8488,-3.7977,0;-.1686,-3.1274,0;.745,-3.5341,0;.0848,-3.7875,0;1.1881,3.2783,0;1.2927,2.2837,0;1.7377,2.8333,0;-4.9331,.2559,0;-4.1241,.8436,0;-4.8225,.9543,0;
Duplicates	ChEBI195288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195288.sdf