CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26723_s0 (7537)

Formula C₃₄H₆₄O₁₃

MW 680.87

InChIKey OAKLJPBSRRDONB-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 112

Rotat_Bonds 34

Unbranched_Chain 11

Chiral_Centers 11

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.99

logP 2.5121

PSA 215.83

MR 175.568

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -658.10243

PM7_Total_Energy_ev -8881.52116

PM7_Electronic_Energy_ev -97365.69469

PM7_Dipole_Debye 4.84421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev 0.783

PM7_COSMO_Area_square_ang 717.81

PM7_COSMO_Volue_cubic_ang 885.95

PM7_Electron_Affinity_ev -0.783

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 11.038

PM7_Global_Hardness_ev 5.519

PM7_Global_Softness_ev 0.1811922449719152

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.37975

PM7_Electrophilicity_ev 2.032043486138793

OPENEYE_Name (13~{S})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxydocosanoic acid

SMILES C(=O)(CCCCCCCCCCCC(CCCCCCCCC)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES CCCCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)CCCCCCCCCCCC(=O)O

InChI 1/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1

AuxInfo 1/1/N:12,16,18,20,22,24,25,23,26,27,21,28,29,19,30,31,17,32,33,13,14,15,34,8,9,1,4,5,2,3,6,7,10,11,44,45,35,38,41,42,39,40,43,47,36,37,46/E:(37,38)/F:12,16,18,20,22,24,25,23,26,27,21,28,29,19,30,31,17,32,33,13,14,15,34,8,9,1,4,5,2,3,6,7,10,11,44,45,38,35,41,42,39,40,43,47,36,37,46/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;s1;s8;s9;s12;s13;s16;s17;s18;s19;s20;s21;s23;s24;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;d1;s8s10;s9s11;s1;s2;s3;s4;s5;s6;s14;s15;s7s10;s11s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;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;s38;s39;s40;s41;s42;s43;s44;s45;/rC:13.2078,9.6869,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;8.2917,-4.7641,0;12.4373,9.0494,0;-1.4725,3.1448,0;4.1594,6.7218,0;7.6542,-3.9937,0;11.6668,8.4119,0;7.0167,-3.2232,0;10.8964,7.7744,0;6.3792,-2.4528,0;10.1259,7.1369,0;5.7417,-1.6823,0;9.3555,6.4994,0;8.585,5.862,0;7.8145,5.2245,0;5.1042,-.9118,0;7.0441,4.587,0;4.4667,-.1414,0;6.2736,3.9495,0;3.8292,.6291,0;5.5031,3.312,0;3.1918,1.3995,0;4.7327,2.6745,0;3.9622,2.037,0;14.1451,9.3384,0;0,2.0104,0;3.5622,4.0728,0;13.0409,10.6729,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.2077,-.4429,0;-1.8182,4.0831,0;4.5023,7.6611,0;1.2132,2.441,0;3.3247,2.8075,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.36,.5838,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;7.9064,-5.0829,0;8.6769,-4.4454,0;8.6104,-5.1494,0;12.756,8.6642,0;12.1186,9.4346,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6897,6.8933,0;4.6291,6.5503,0;8.0394,-3.6749,0;7.2689,-4.3124,0;11.9856,8.0267,0;11.3481,8.7971,0;7.4019,-2.9045,0;6.6315,-3.542,0;11.2151,7.3892,0;10.5776,8.1596,0;5.994,-2.7715,0;6.7644,-2.134,0;10.4447,6.7517,0;9.8072,7.5222,0;5.3565,-2.001,0;6.1269,-1.3636,0;9.6742,6.1142,0;9.0367,6.8847,0;8.9037,5.4767,0;8.2662,6.2472,0;8.1333,4.8392,0;7.4958,5.6097,0;4.719,-1.2306,0;5.4895,-.5931,0;7.3628,4.2017,0;6.7253,4.9722,0;4.0815,-.4601,0;4.852,.1774,0;6.5924,3.5643,0;5.9549,4.3347,0;3.444,.3103,0;4.2145,.9478,0;5.8219,2.9268,0;5.1844,3.6972,0;2.873,1.7848,0;2.8065,1.0808,0;5.0514,2.2893,0;4.4139,3.0597,0;4.281,1.6518,0;13.4261,10.9916,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;1.6999,-.5306,0;-2.311,4.168,0;4.1813,8.0445,0;

Duplicates ChEBI26723_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26723_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26723_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26723_s0.sdf

Formula	C₃₄H₆₄O₁₃
MW	680.87
InChIKey	OAKLJPBSRRDONB-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	112
Rotat_Bonds	34
Unbranched_Chain	11
Chiral_Centers	11
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.99
logP	2.5121
PSA	215.83
MR	175.568
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-658.10243
PM7_Total_Energy_ev	-8881.52116
PM7_Electronic_Energy_ev	-97365.69469
PM7_Dipole_Debye	4.84421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	0.783
PM7_COSMO_Area_square_ang	717.81
PM7_COSMO_Volue_cubic_ang	885.95
PM7_Electron_Affinity_ev	-0.783
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	11.038
PM7_Global_Hardness_ev	5.519
PM7_Global_Softness_ev	0.1811922449719152
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.37975
PM7_Electrophilicity_ev	2.032043486138793
OPENEYE_Name	(13~{S})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxydocosanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(CCCCCCCCC)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	CCCCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)CCCCCCCCCCCC(=O)O
InChI	1/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1
AuxInfo	1/1/N:12,16,18,20,22,24,25,23,26,27,21,28,29,19,30,31,17,32,33,13,14,15,34,8,9,1,4,5,2,3,6,7,10,11,44,45,35,38,41,42,39,40,43,47,36,37,46/E:(37,38)/F:12,16,18,20,22,24,25,23,26,27,21,28,29,19,30,31,17,32,33,13,14,15,34,8,9,1,4,5,2,3,6,7,10,11,44,45,38,35,41,42,39,40,43,47,36,37,46/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;s1;s8;s9;s12;s13;s16;s17;s18;s19;s20;s21;s23;s24;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;d1;s8s10;s9s11;s1;s2;s3;s4;s5;s6;s14;s15;s7s10;s11s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;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;s38;s39;s40;s41;s42;s43;s44;s45;/rC:13.2078,9.6869,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;8.2917,-4.7641,0;12.4373,9.0494,0;-1.4725,3.1448,0;4.1594,6.7218,0;7.6542,-3.9937,0;11.6668,8.4119,0;7.0167,-3.2232,0;10.8964,7.7744,0;6.3792,-2.4528,0;10.1259,7.1369,0;5.7417,-1.6823,0;9.3555,6.4994,0;8.585,5.862,0;7.8145,5.2245,0;5.1042,-.9118,0;7.0441,4.587,0;4.4667,-.1414,0;6.2736,3.9495,0;3.8292,.6291,0;5.5031,3.312,0;3.1918,1.3995,0;4.7327,2.6745,0;3.9622,2.037,0;14.1451,9.3384,0;0,2.0104,0;3.5622,4.0728,0;13.0409,10.6729,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.2077,-.4429,0;-1.8182,4.0831,0;4.5023,7.6611,0;1.2132,2.441,0;3.3247,2.8075,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.36,.5838,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;7.9064,-5.0829,0;8.6769,-4.4454,0;8.6104,-5.1494,0;12.756,8.6642,0;12.1186,9.4346,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6897,6.8933,0;4.6291,6.5503,0;8.0394,-3.6749,0;7.2689,-4.3124,0;11.9856,8.0267,0;11.3481,8.7971,0;7.4019,-2.9045,0;6.6315,-3.542,0;11.2151,7.3892,0;10.5776,8.1596,0;5.994,-2.7715,0;6.7644,-2.134,0;10.4447,6.7517,0;9.8072,7.5222,0;5.3565,-2.001,0;6.1269,-1.3636,0;9.6742,6.1142,0;9.0367,6.8847,0;8.9037,5.4767,0;8.2662,6.2472,0;8.1333,4.8392,0;7.4958,5.6097,0;4.719,-1.2306,0;5.4895,-.5931,0;7.3628,4.2017,0;6.7253,4.9722,0;4.0815,-.4601,0;4.852,.1774,0;6.5924,3.5643,0;5.9549,4.3347,0;3.444,.3103,0;4.2145,.9478,0;5.8219,2.9268,0;5.1844,3.6972,0;2.873,1.7848,0;2.8065,1.0808,0;5.0514,2.2893,0;4.4139,3.0597,0;4.281,1.6518,0;13.4261,10.9916,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;1.6999,-.5306,0;-2.311,4.168,0;4.1813,8.0445,0;
Duplicates	ChEBI26723_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26723_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26723_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26723_s0.sdf