CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183035_s0 (97919)

Formula C₄₀H₇₇NO₁₀

MW 732.05

InChIKey AYBHLNMQTQBJBX-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 128

Rotat_Bonds 41

Unbranched_Chain 14

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 7.85

logP 5.7197

PSA 189.17

MR 205.11

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.35923

PM7_Total_Energy_ev -9094.82852

PM7_Electronic_Energy_ev -123715.69092

PM7_Dipole_Debye 3.89236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 693

PM7_COSMO_Volue_cubic_ang 1020.1

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 1.8572755632582323

OPENEYE_Name (2~{S})-~{N}-[(~{E},1~{R},2~{R},3~{S})-2,3-dihydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-7-enyl]-2-hydroxy-hexadecanamide

SMILES C(=CCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H]([C@H]([C@H](CCC/C=C/CCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/f/h41H

InChI_3D 1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/b21-19+/t31-,32+,33+,34-,35-,36-,37+,38+,40-/m1/s1

AuxInfo 1/1/N:9,10,14,15,18,19,21,22,24,25,23,26,20,27,16,28,11,29,1,30,2,31,12,32,17,33,35,34,13,36,38,39,37,7,40,5,4,6,3,8,41,47,49,48,50,45,44,46,42,51,43/F:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s2;s7;s9;s10;s11;s12;s14;s15;s16;s18;s19;s20;s21s23;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s17;;s3s34;s36;s35;s38s39;s3s38;d3;s7s8;s4;s5;s6;s13;s37;s39;s40;s8s36;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s45;s46;s47;s48;s49;s50;/rC:4.9644,10.1175,0;3.9789,9.9478,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.7223,3.2004,0;-13.8774,9.2094,0;5.6042,9.349,0;3.6332,9.0094,0;-2.5903,1.1954,0;10.0826,3.969,0;-12.939,8.8637,0;6.2439,8.5804,0;3.2875,8.0711,0;9.4428,4.7376,0;-12.0007,8.5179,0;6.8837,7.8118,0;8.803,5.5061,0;-11.0623,8.1722,0;7.5235,7.0433,0;8.1633,6.2747,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;2.9418,7.1327,0;1.5589,3.3794,0;-.7406,4.3694,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0863,3.431,0;1.6577,6.5401,0;3.1887,4.9103,0;1.2132,2.441,0;5.1373,10.5867,0;3.659,10.332,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.338,2.8805,0;11.1066,3.5203,0;11.0422,2.8161,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;5.2199,9.0291,0;5.9885,9.6688,0;3.164,9.1823,0;4.1024,8.8366,0;-2.5025,.7032,0;-2.6781,1.6877,0;10.4668,4.2889,0;9.6983,3.6491,0;-12.7662,9.3328,0;-13.1119,8.3945,0;5.8597,8.2605,0;6.6282,8.9003,0;2.8183,8.2439,0;3.7567,7.8982,0;9.8271,5.0574,0;9.0585,4.4177,0;-11.8278,8.9871,0;-12.1735,8.0488,0;6.4994,7.4919,0;7.268,8.1317,0;9.1873,5.826,0;8.4187,5.1862,0;-10.8895,8.6414,0;-11.2352,7.7031,0;7.1392,6.7234,0;7.9078,7.3631,0;8.5475,6.5946,0;7.779,5.9548,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.4726,7.3056,0;3.411,6.9599,0;2.0281,3.2065,0;1.0898,3.5522,0;-.5677,4.8385,0;2.3738,4.1449,0;3.0652,6.0215,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-.7664,3.0468,0;1.5728,7.0329,0;3.2736,4.4176,0;

Duplicates ChEBI183035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183035_s0.sdf

Formula	C₄₀H₇₇NO₁₀
MW	732.05
InChIKey	AYBHLNMQTQBJBX-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	128
Rotat_Bonds	41
Unbranched_Chain	14
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	7.85
logP	5.7197
PSA	189.17
MR	205.11
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.35923
PM7_Total_Energy_ev	-9094.82852
PM7_Electronic_Energy_ev	-123715.69092
PM7_Dipole_Debye	3.89236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	693
PM7_COSMO_Volue_cubic_ang	1020.1
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	1.8572755632582323
OPENEYE_Name	(2~{S})-~{N}-[(~{E},1~{R},2~{R},3~{S})-2,3-dihydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-7-enyl]-2-hydroxy-hexadecanamide
SMILES	C(=CCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H]([C@H]([C@H](CCC/C=C/CCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/f/h41H
InChI_3D	1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/b21-19+/t31-,32+,33+,34-,35-,36-,37+,38+,40-/m1/s1
AuxInfo	1/1/N:9,10,14,15,18,19,21,22,24,25,23,26,20,27,16,28,11,29,1,30,2,31,12,32,17,33,35,34,13,36,38,39,37,7,40,5,4,6,3,8,41,47,49,48,50,45,44,46,42,51,43/F:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s2;s7;s9;s10;s11;s12;s14;s15;s16;s18;s19;s20;s21s23;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s17;;s3s34;s36;s35;s38s39;s3s38;d3;s7s8;s4;s5;s6;s13;s37;s39;s40;s8s36;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s45;s46;s47;s48;s49;s50;/rC:4.9644,10.1175,0;3.9789,9.9478,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.7223,3.2004,0;-13.8774,9.2094,0;5.6042,9.349,0;3.6332,9.0094,0;-2.5903,1.1954,0;10.0826,3.969,0;-12.939,8.8637,0;6.2439,8.5804,0;3.2875,8.0711,0;9.4428,4.7376,0;-12.0007,8.5179,0;6.8837,7.8118,0;8.803,5.5061,0;-11.0623,8.1722,0;7.5235,7.0433,0;8.1633,6.2747,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;2.9418,7.1327,0;1.5589,3.3794,0;-.7406,4.3694,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0863,3.431,0;1.6577,6.5401,0;3.1887,4.9103,0;1.2132,2.441,0;5.1373,10.5867,0;3.659,10.332,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.338,2.8805,0;11.1066,3.5203,0;11.0422,2.8161,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;5.2199,9.0291,0;5.9885,9.6688,0;3.164,9.1823,0;4.1024,8.8366,0;-2.5025,.7032,0;-2.6781,1.6877,0;10.4668,4.2889,0;9.6983,3.6491,0;-12.7662,9.3328,0;-13.1119,8.3945,0;5.8597,8.2605,0;6.6282,8.9003,0;2.8183,8.2439,0;3.7567,7.8982,0;9.8271,5.0574,0;9.0585,4.4177,0;-11.8278,8.9871,0;-12.1735,8.0488,0;6.4994,7.4919,0;7.268,8.1317,0;9.1873,5.826,0;8.4187,5.1862,0;-10.8895,8.6414,0;-11.2352,7.7031,0;7.1392,6.7234,0;7.9078,7.3631,0;8.5475,6.5946,0;7.779,5.9548,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.4726,7.3056,0;3.411,6.9599,0;2.0281,3.2065,0;1.0898,3.5522,0;-.5677,4.8385,0;2.3738,4.1449,0;3.0652,6.0215,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-.7664,3.0468,0;1.5728,7.0329,0;3.2736,4.4176,0;
Duplicates	ChEBI183035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183035_s0.sdf