CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186769_s0 (101260)

Formula C₃₄H₆₆O₉

MW 618.89

InChIKey RNTKVHFMPKUBEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 21

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 7.17

logP 5.086

PSA 156.91

MR 172.779

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -506.17883

PM7_Total_Energy_ev -7727.63643

PM7_Electronic_Energy_ev -83562.30824

PM7_Dipole_Debye 3.13481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 661.64

PM7_COSMO_Volue_cubic_ang 857.07

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 10.788

PM7_Global_Hardness_ev 5.394

PM7_Global_Softness_ev 0.1853911753800519

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.3485

PM7_Electrophilicity_ev 1.9097627919911013

OPENEYE_Name (25~{S},27~{R})-25,27-dihydroxy-1-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octacosan-3-one

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCC(CC(C)O)O)CCOC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OCCC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@H](O)C)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3

InChI_3D 1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3/t27-,29+,30-,31-,32+,33+,34+/m1/s1

AuxInfo 1/0/N:7,20,19,21,18,22,17,23,16,24,15,25,14,26,13,27,12,28,11,29,8,30,9,32,31,10,33,1,34,5,3,2,4,6,40,41,35,42,38,37,39,43,36/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s1;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;;s9;s7s31;s30s31;d1;s5s6;s2;s3;s4;s10;s33;s34;s6s32;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s34;s37;s38;s39;s40;s41;s42;/rC:2.2504,5.2561,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;26.8874,9.5004,0;3.2358,5.4258,0;1.9046,4.3177,0;-1.4725,3.1448,0;4.2213,5.5956,0;5.2068,5.7654,0;6.1923,5.9352,0;7.1778,6.1049,0;8.1633,6.2747,0;9.1487,6.4445,0;10.1342,6.6142,0;11.1197,6.784,0;12.1052,6.9538,0;13.0907,7.1236,0;14.0762,7.2933,0;15.0616,7.4631,0;16.0471,7.6329,0;17.0326,7.8027,0;18.0181,7.9724,0;19.0036,8.1422,0;19.9891,8.312,0;20.9745,8.4818,0;21.96,8.6515,0;22.9455,8.8213,0;24.9165,9.1609,0;1.5589,3.3794,0;25.902,9.3306,0;23.931,8.9911,0;1.6106,6.0246,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;25.7322,10.3161,0;24.1008,8.0056,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;26.9723,9.0077,0;26.8025,9.9932,0;27.3802,9.5853,0;3.3207,4.9331,0;3.151,5.9186,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3062,5.1029,0;4.1364,6.0883,0;5.2917,5.2726,0;5.1219,6.2581,0;6.2772,5.4424,0;6.1074,6.4279,0;7.2627,5.6122,0;7.0929,6.5977,0;8.2481,5.782,0;8.0784,6.7674,0;9.2336,5.9517,0;9.0639,6.9372,0;10.2191,6.1215,0;10.0493,7.107,0;11.2046,6.2913,0;11.0348,7.2768,0;12.1901,6.4611,0;12.0203,7.4465,0;13.1756,6.6308,0;13.0058,7.6163,0;14.161,6.8006,0;13.9913,7.7861,0;15.1465,6.9704,0;14.9768,7.9559,0;16.132,7.1401,0;15.9622,8.1256,0;17.1175,7.3099,0;16.9477,8.2954,0;18.103,7.4797,0;17.9332,8.4652,0;19.0885,7.6495,0;18.9187,8.635,0;20.0739,7.8192,0;19.9042,8.8047,0;21.0594,7.989,0;20.8897,8.9745,0;22.0449,8.1588,0;21.8751,9.1443,0;23.0304,8.3286,0;22.8606,9.3141,0;24.8316,9.6536,0;25.0014,8.6681,0;2.0281,3.2065,0;1.0898,3.5522,0;25.9868,8.8379,0;23.8461,9.4838,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;26.1165,10.636,0;23.7165,7.6857,0;

Duplicates ChEBI186769_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186769_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186769_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186769_s0.sdf

Formula	C₃₄H₆₆O₉
MW	618.89
InChIKey	RNTKVHFMPKUBEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	21
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	7.17
logP	5.086
PSA	156.91
MR	172.779
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-506.17883
PM7_Total_Energy_ev	-7727.63643
PM7_Electronic_Energy_ev	-83562.30824
PM7_Dipole_Debye	3.13481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	661.64
PM7_COSMO_Volue_cubic_ang	857.07
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	10.788
PM7_Global_Hardness_ev	5.394
PM7_Global_Softness_ev	0.1853911753800519
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.3485
PM7_Electrophilicity_ev	1.9097627919911013
OPENEYE_Name	(25~{S},27~{R})-25,27-dihydroxy-1-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octacosan-3-one
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCC(CC(C)O)O)CCOC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OCCC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@H](O)C)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3
InChI_3D	1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3/t27-,29+,30-,31-,32+,33+,34+/m1/s1
AuxInfo	1/0/N:7,20,19,21,18,22,17,23,16,24,15,25,14,26,13,27,12,28,11,29,8,30,9,32,31,10,33,1,34,5,3,2,4,6,40,41,35,42,38,37,39,43,36/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s1;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;;s9;s7s31;s30s31;d1;s5s6;s2;s3;s4;s10;s33;s34;s6s32;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s34;s37;s38;s39;s40;s41;s42;/rC:2.2504,5.2561,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;26.8874,9.5004,0;3.2358,5.4258,0;1.9046,4.3177,0;-1.4725,3.1448,0;4.2213,5.5956,0;5.2068,5.7654,0;6.1923,5.9352,0;7.1778,6.1049,0;8.1633,6.2747,0;9.1487,6.4445,0;10.1342,6.6142,0;11.1197,6.784,0;12.1052,6.9538,0;13.0907,7.1236,0;14.0762,7.2933,0;15.0616,7.4631,0;16.0471,7.6329,0;17.0326,7.8027,0;18.0181,7.9724,0;19.0036,8.1422,0;19.9891,8.312,0;20.9745,8.4818,0;21.96,8.6515,0;22.9455,8.8213,0;24.9165,9.1609,0;1.5589,3.3794,0;25.902,9.3306,0;23.931,8.9911,0;1.6106,6.0246,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;25.7322,10.3161,0;24.1008,8.0056,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;26.9723,9.0077,0;26.8025,9.9932,0;27.3802,9.5853,0;3.3207,4.9331,0;3.151,5.9186,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3062,5.1029,0;4.1364,6.0883,0;5.2917,5.2726,0;5.1219,6.2581,0;6.2772,5.4424,0;6.1074,6.4279,0;7.2627,5.6122,0;7.0929,6.5977,0;8.2481,5.782,0;8.0784,6.7674,0;9.2336,5.9517,0;9.0639,6.9372,0;10.2191,6.1215,0;10.0493,7.107,0;11.2046,6.2913,0;11.0348,7.2768,0;12.1901,6.4611,0;12.0203,7.4465,0;13.1756,6.6308,0;13.0058,7.6163,0;14.161,6.8006,0;13.9913,7.7861,0;15.1465,6.9704,0;14.9768,7.9559,0;16.132,7.1401,0;15.9622,8.1256,0;17.1175,7.3099,0;16.9477,8.2954,0;18.103,7.4797,0;17.9332,8.4652,0;19.0885,7.6495,0;18.9187,8.635,0;20.0739,7.8192,0;19.9042,8.8047,0;21.0594,7.989,0;20.8897,8.9745,0;22.0449,8.1588,0;21.8751,9.1443,0;23.0304,8.3286,0;22.8606,9.3141,0;24.8316,9.6536,0;25.0014,8.6681,0;2.0281,3.2065,0;1.0898,3.5522,0;25.9868,8.8379,0;23.8461,9.4838,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;26.1165,10.636,0;23.7165,7.6857,0;
Duplicates	ChEBI186769_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186769_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186769_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186769_s0.sdf