CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191470_s0 (105272)

Formula C₃₇H₆₄O₈

MW 636.91

InChIKey RAOZBXBUMCJFNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 111

Rotat_Bonds 27

Unbranched_Chain 10

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.82

logP 7.325

PSA 119.36

MR 179.81

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.03076

PM7_Total_Energy_ev -7774.25802

PM7_Electronic_Energy_ev -73294.64641

PM7_Dipole_Debye 1.71216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 758.72

PM7_COSMO_Volue_cubic_ang 849.9

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 10.415

PM7_Global_Hardness_ev 5.2075

PM7_Global_Softness_ev 0.19203072491598655

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.301875

PM7_Electrophilicity_ev 2.0285945511281804

OPENEYE_Name (3~{R},5~{R})-3-acetonyl-5-[(11~{S})-11-hydroxy-11-[(2~{R},5~{R})-5-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-5-oxo-undecyl]tetrahydrofuran-2-one

SMILES C1(=O)C(CC(O1)CCCCC(=O)CCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)CC(=O)C

Canonical_SMILES CCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](CCCCCC(=O)CCCC[C@@H]1C[C@@H](C(=O)O1)CC(=O)C)O)O

InChI 1/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3

InChI_3D 1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3/t28-,30+,31-,32-,33-,34+,35-,36+/m0/s1

AuxInfo 1/0/N:16,15,21,25,27,28,29,30,31,26,23,33,32,22,24,19,18,20,35,34,7,6,5,4,17,8,2,9,3,14,37,36,13,12,11,10,1,39,40,45,44,38,41,43,42/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s8;s4;s5s10;s6;s7;s8;s2;;s2s9;s3;s3;s14;s16;s18;s19;s20s22;s21;s23;s25;s27;s28;s29;s30;s26;s31;s32;s33;s12s34;s13s35;d1;d2;d3;s1s14;s10s12;s11s13;s36;s37;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s44;s45;/rC:-1.308,.9518,0;-.7164,-2.7352,0;3.1921,5.9284,0;12.423,5.2587,0;12.4961,2.7465,0;11.9223,6.126,0;12.9969,1.8792,0;;-1.0015,0,0;11.752,4.5173,0;13.1672,3.4879,0;10.9421,5.9201,0;13.9771,2.0851,0;.3118,.9518,0;.1968,-3.1427,0;25.7271,2.0726,0;-.8201,-1.7406,0;2.6912,5.0629,0;4.1921,5.9273,0;1.1884,2.4664,0;24.7271,2.0736,0;2.1903,4.1974,0;5.1921,5.9263,0;1.6893,3.3319,0;23.7271,2.0747,0;6.1921,5.9252,0;22.7271,2.0758,0;21.7271,2.0768,0;20.7271,2.0779,0;19.7271,2.079,0;18.7271,2.08,0;7.1921,5.9241,0;17.7271,2.0811,0;8.1921,5.9231,0;16.7271,2.0822,0;9.1921,5.922,0;15.7271,2.0832,0;-2.2592,1.2604,0;-1.526,-3.3223,0;2.693,6.7949,0;-.5007,1.5426,0;10.8367,4.9211,0;14.0825,3.0841,0;9.1932,6.922,0;15.726,1.0832,0;12.8278,5.5522,0;12.7569,4.8865,0;12.0914,2.453,0;12.1622,3.1187,0;11.7685,6.6018,0;12.3792,6.329,0;13.1506,1.4034,0;12.5399,1.6762,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;11.5026,4.084,0;13.4165,3.9212,0;10.8907,6.4175,0;14.0285,1.5877,0;.7682,.7476,0;-.007,-3.5993,0;.4005,-2.6861,0;.6533,-3.3465,0;25.7265,1.5726,0;25.7276,2.5726,0;26.2271,2.072,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;3.1239,4.8124,0;2.2584,5.3134,0;4.1916,5.4273,0;4.1926,6.4273,0;.7557,2.7169,0;1.6212,2.216,0;24.7276,2.5736,0;24.7265,1.5736,0;2.623,3.9469,0;1.7575,4.4479,0;5.1916,5.4263,0;5.1926,6.4263,0;1.2566,3.5824,0;2.1221,3.0814,0;23.7276,2.5747,0;23.7265,1.5747,0;6.1916,5.4252,0;6.1926,6.4252,0;22.7276,2.5758,0;22.7265,1.5758,0;21.7276,2.5768,0;21.7265,1.5768,0;20.7276,2.5779,0;20.7265,1.5779,0;19.7276,2.579,0;19.7265,1.579,0;18.7276,2.58,0;18.7265,1.58,0;7.1916,5.4241,0;7.1926,6.4241,0;17.7276,2.5811,0;17.7265,1.5811,0;8.1916,5.4231,0;8.1926,6.4231,0;16.7276,2.5822,0;16.7265,1.5822,0;9.1916,5.422,0;15.7276,2.5832,0;9.6264,7.1715,0;15.2927,.8337,0;

Duplicates ChEBI191470_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191470_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191470_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191470_s0.sdf

Formula	C₃₇H₆₄O₈
MW	636.91
InChIKey	RAOZBXBUMCJFNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	111
Rotat_Bonds	27
Unbranched_Chain	10
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.82
logP	7.325
PSA	119.36
MR	179.81
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.03076
PM7_Total_Energy_ev	-7774.25802
PM7_Electronic_Energy_ev	-73294.64641
PM7_Dipole_Debye	1.71216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	758.72
PM7_COSMO_Volue_cubic_ang	849.9
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	10.415
PM7_Global_Hardness_ev	5.2075
PM7_Global_Softness_ev	0.19203072491598655
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.301875
PM7_Electrophilicity_ev	2.0285945511281804
OPENEYE_Name	(3~{R},5~{R})-3-acetonyl-5-[(11~{S})-11-hydroxy-11-[(2~{R},5~{R})-5-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-5-oxo-undecyl]tetrahydrofuran-2-one
SMILES	C1(=O)C(CC(O1)CCCCC(=O)CCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)CC(=O)C
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](CCCCCC(=O)CCCC[C@@H]1C[C@@H](C(=O)O1)CC(=O)C)O)O
InChI	1/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3
InChI_3D	1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3/t28-,30+,31-,32-,33-,34+,35-,36+/m0/s1
AuxInfo	1/0/N:16,15,21,25,27,28,29,30,31,26,23,33,32,22,24,19,18,20,35,34,7,6,5,4,17,8,2,9,3,14,37,36,13,12,11,10,1,39,40,45,44,38,41,43,42/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s8;s4;s5s10;s6;s7;s8;s2;;s2s9;s3;s3;s14;s16;s18;s19;s20s22;s21;s23;s25;s27;s28;s29;s30;s26;s31;s32;s33;s12s34;s13s35;d1;d2;d3;s1s14;s10s12;s11s13;s36;s37;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s44;s45;/rC:-1.308,.9518,0;-.7164,-2.7352,0;3.1921,5.9284,0;12.423,5.2587,0;12.4961,2.7465,0;11.9223,6.126,0;12.9969,1.8792,0;;-1.0015,0,0;11.752,4.5173,0;13.1672,3.4879,0;10.9421,5.9201,0;13.9771,2.0851,0;.3118,.9518,0;.1968,-3.1427,0;25.7271,2.0726,0;-.8201,-1.7406,0;2.6912,5.0629,0;4.1921,5.9273,0;1.1884,2.4664,0;24.7271,2.0736,0;2.1903,4.1974,0;5.1921,5.9263,0;1.6893,3.3319,0;23.7271,2.0747,0;6.1921,5.9252,0;22.7271,2.0758,0;21.7271,2.0768,0;20.7271,2.0779,0;19.7271,2.079,0;18.7271,2.08,0;7.1921,5.9241,0;17.7271,2.0811,0;8.1921,5.9231,0;16.7271,2.0822,0;9.1921,5.922,0;15.7271,2.0832,0;-2.2592,1.2604,0;-1.526,-3.3223,0;2.693,6.7949,0;-.5007,1.5426,0;10.8367,4.9211,0;14.0825,3.0841,0;9.1932,6.922,0;15.726,1.0832,0;12.8278,5.5522,0;12.7569,4.8865,0;12.0914,2.453,0;12.1622,3.1187,0;11.7685,6.6018,0;12.3792,6.329,0;13.1506,1.4034,0;12.5399,1.6762,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;11.5026,4.084,0;13.4165,3.9212,0;10.8907,6.4175,0;14.0285,1.5877,0;.7682,.7476,0;-.007,-3.5993,0;.4005,-2.6861,0;.6533,-3.3465,0;25.7265,1.5726,0;25.7276,2.5726,0;26.2271,2.072,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;3.1239,4.8124,0;2.2584,5.3134,0;4.1916,5.4273,0;4.1926,6.4273,0;.7557,2.7169,0;1.6212,2.216,0;24.7276,2.5736,0;24.7265,1.5736,0;2.623,3.9469,0;1.7575,4.4479,0;5.1916,5.4263,0;5.1926,6.4263,0;1.2566,3.5824,0;2.1221,3.0814,0;23.7276,2.5747,0;23.7265,1.5747,0;6.1916,5.4252,0;6.1926,6.4252,0;22.7276,2.5758,0;22.7265,1.5758,0;21.7276,2.5768,0;21.7265,1.5768,0;20.7276,2.5779,0;20.7265,1.5779,0;19.7276,2.579,0;19.7265,1.579,0;18.7276,2.58,0;18.7265,1.58,0;7.1916,5.4241,0;7.1926,6.4241,0;17.7276,2.5811,0;17.7265,1.5811,0;8.1916,5.4231,0;8.1926,6.4231,0;16.7276,2.5822,0;16.7265,1.5822,0;9.1916,5.422,0;15.7276,2.5832,0;9.6264,7.1715,0;15.2927,.8337,0;
Duplicates	ChEBI191470_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191470_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191470_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191470_s0.sdf