CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI495152 (108756)

Formula C₄₁H₈₁NO₉

MW 732.09

InChIKey YEHMKAOSIFGJBH-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 132

Rotat_Bonds 42

Unbranched_Chain 25

Chiral_Centers 8

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 10.36

logP 7.363

PSA 168.94

MR 209.23

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -552.82752

PM7_Total_Energy_ev -8977.58123

PM7_Electronic_Energy_ev -112782.23217

PM7_Dipole_Debye 4.55641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 794.08

PM7_COSMO_Volue_cubic_ang 1031.88

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 11.026

PM7_Global_Hardness_ev 5.513

PM7_Global_Softness_ev 0.18138944313440958

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.37825

PM7_Electrophilicity_ev 1.8776074732450572

OPENEYE_Name ~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]octyl]hexacosanamide

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/f/h42H

InChI_3D 1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1

AuxInfo 1/1/N:7,8,11,12,14,15,17,19,21,23,25,27,29,31,33,35,34,32,30,28,26,24,22,20,18,16,36,13,37,9,10,38,39,40,5,1,41,3,2,4,6,42,48,49,43,50,46,45,47,51,44/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s15;s36;;s38;s37;s39s40;s1s39;d1;s5s6;s2;s3;s4;s10;s40;s41;s6s38;s2;s3;s4;s5;s6;s7;s7;s7;s8;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-23.2608,12.6665,0;4.3246,10.8861,0;-.7406,4.3694,0;-1.2132,2.441,0;-22.3224,12.3208,0;3.9789,9.9478,0;-1.6789,4.7151,0;-21.3841,11.9751,0;3.6332,9.0094,0;-2.6173,5.0608,0;-20.4458,11.6294,0;-3.5556,5.4065,0;-19.5074,11.2836,0;-4.494,5.7522,0;-18.5691,10.9379,0;-5.4323,6.0979,0;-17.6307,10.5922,0;-6.3706,6.4437,0;-16.6924,10.2465,0;-7.309,6.7894,0;-15.754,9.9008,0;-8.2473,7.1351,0;-14.8157,9.5551,0;-9.1857,7.4808,0;-13.8774,9.2094,0;-10.124,7.8265,0;-12.939,8.8637,0;-11.0623,8.1722,0;-12.0007,8.5179,0;3.2875,8.0711,0;2.9418,7.1327,0;1.5589,3.3794,0;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;-2.1516,2.0953,0;3.5344,5.8487,0;3.1887,4.9103,0;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;-23.4336,12.1973,0;-23.0879,13.1357,0;-23.7299,12.8393,0;4.7938,10.7132,0;3.8555,11.059,0;4.4975,11.3553,0;-.5677,4.8385,0;-.9135,3.9002,0;-1.3861,2.9102,0;-.744,2.6139,0;-22.1496,12.7899,0;-22.4953,11.8516,0;4.4481,9.7749,0;3.5098,10.1206,0;-1.5061,5.1843,0;-1.8518,4.2459,0;-21.2112,12.4442,0;-21.557,11.5059,0;4.1024,8.8366,0;3.164,9.1823,0;-2.4444,5.53,0;-2.7901,4.5916,0;-20.2729,12.0985,0;-20.6186,11.1602,0;-3.3828,5.8757,0;-3.7285,4.9373,0;-19.3346,11.7528,0;-19.6803,10.8145,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-18.3962,11.4071,0;-18.7419,10.4688,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-17.4579,11.0614,0;-17.8036,10.123,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-16.5195,10.7157,0;-16.8652,9.7773,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-15.5812,10.37,0;-15.9269,9.4316,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-14.6429,10.0242,0;-14.9886,9.0859,0;-9.0128,7.95,0;-9.3585,7.0116,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-10.2969,7.3573,0;-9.9512,8.2957,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-11.2352,7.7031,0;-10.8895,8.6414,0;-11.8278,8.9871,0;-12.1735,8.0488,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;2.1269,6.3673,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.9187,6.1686,0;3.2736,4.4176,0;

Duplicates ChEBI495152

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495152.sdf

Formula	C₄₁H₈₁NO₉
MW	732.09
InChIKey	YEHMKAOSIFGJBH-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	132
Rotat_Bonds	42
Unbranched_Chain	25
Chiral_Centers	8
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	10.36
logP	7.363
PSA	168.94
MR	209.23
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-552.82752
PM7_Total_Energy_ev	-8977.58123
PM7_Electronic_Energy_ev	-112782.23217
PM7_Dipole_Debye	4.55641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	794.08
PM7_COSMO_Volue_cubic_ang	1031.88
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	11.026
PM7_Global_Hardness_ev	5.513
PM7_Global_Softness_ev	0.18138944313440958
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.37825
PM7_Electrophilicity_ev	1.8776074732450572
OPENEYE_Name	~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]octyl]hexacosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/f/h42H
InChI_3D	1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
AuxInfo	1/1/N:7,8,11,12,14,15,17,19,21,23,25,27,29,31,33,35,34,32,30,28,26,24,22,20,18,16,36,13,37,9,10,38,39,40,5,1,41,3,2,4,6,42,48,49,43,50,46,45,47,51,44/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s15;s36;;s38;s37;s39s40;s1s39;d1;s5s6;s2;s3;s4;s10;s40;s41;s6s38;s2;s3;s4;s5;s6;s7;s7;s7;s8;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-23.2608,12.6665,0;4.3246,10.8861,0;-.7406,4.3694,0;-1.2132,2.441,0;-22.3224,12.3208,0;3.9789,9.9478,0;-1.6789,4.7151,0;-21.3841,11.9751,0;3.6332,9.0094,0;-2.6173,5.0608,0;-20.4458,11.6294,0;-3.5556,5.4065,0;-19.5074,11.2836,0;-4.494,5.7522,0;-18.5691,10.9379,0;-5.4323,6.0979,0;-17.6307,10.5922,0;-6.3706,6.4437,0;-16.6924,10.2465,0;-7.309,6.7894,0;-15.754,9.9008,0;-8.2473,7.1351,0;-14.8157,9.5551,0;-9.1857,7.4808,0;-13.8774,9.2094,0;-10.124,7.8265,0;-12.939,8.8637,0;-11.0623,8.1722,0;-12.0007,8.5179,0;3.2875,8.0711,0;2.9418,7.1327,0;1.5589,3.3794,0;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;-2.1516,2.0953,0;3.5344,5.8487,0;3.1887,4.9103,0;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;-23.4336,12.1973,0;-23.0879,13.1357,0;-23.7299,12.8393,0;4.7938,10.7132,0;3.8555,11.059,0;4.4975,11.3553,0;-.5677,4.8385,0;-.9135,3.9002,0;-1.3861,2.9102,0;-.744,2.6139,0;-22.1496,12.7899,0;-22.4953,11.8516,0;4.4481,9.7749,0;3.5098,10.1206,0;-1.5061,5.1843,0;-1.8518,4.2459,0;-21.2112,12.4442,0;-21.557,11.5059,0;4.1024,8.8366,0;3.164,9.1823,0;-2.4444,5.53,0;-2.7901,4.5916,0;-20.2729,12.0985,0;-20.6186,11.1602,0;-3.3828,5.8757,0;-3.7285,4.9373,0;-19.3346,11.7528,0;-19.6803,10.8145,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-18.3962,11.4071,0;-18.7419,10.4688,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-17.4579,11.0614,0;-17.8036,10.123,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-16.5195,10.7157,0;-16.8652,9.7773,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-15.5812,10.37,0;-15.9269,9.4316,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-14.6429,10.0242,0;-14.9886,9.0859,0;-9.0128,7.95,0;-9.3585,7.0116,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-10.2969,7.3573,0;-9.9512,8.2957,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-11.2352,7.7031,0;-10.8895,8.6414,0;-11.8278,8.9871,0;-12.1735,8.0488,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;2.1269,6.3673,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.9187,6.1686,0;3.2736,4.4176,0;
Duplicates	ChEBI495152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495152.sdf