CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178167_s0 (94312)

Formula C₄₀H₇₅NO₈

MW 698.03

InChIKey VCLOTRNDBUPTQD-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 8.94

logP 7.5541

PSA 148.71

MR 202.313

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.42372

PM7_Total_Energy_ev -8476.61376

PM7_Electronic_Energy_ev -109941.80924

PM7_Dipole_Debye 6.04026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev 0.334

PM7_COSMO_Area_square_ang 682.9

PM7_COSMO_Volue_cubic_ang 1007.3

PM7_Electron_Affinity_ev -0.334

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 2.1408208849198296

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

SMILES C(=CCCCCCCCCC)CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/f/h41H

InChI_3D 1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+/t33-,34+,35-,37-,38+,39+,40-/m1/s1

AuxInfo 1/1/N:11,12,18,19,22,23,26,27,30,31,28,33,24,35,20,37,15,36,2,34,1,32,13,29,14,25,3,21,4,16,17,38,40,39,9,5,7,6,8,10,41,47,48,42,45,44,46,49,43/F:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s3s13;s2;s5;s9;s11;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s4;s38s39;s5s40;d5;s9s10;s6;s7;s8;s17;s39;s10s38;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s45;s46;s47;s48;/rC:4.6187,9.1792,0;5.6042,9.349,0;3.5816,6.3642,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.3621,2.4319,0;-13.2847,7.9253,0;4.273,8.2409,0;3.9273,7.3025,0;6.2439,8.5804,0;-.7406,4.3694,0;-1.2132,2.441,0;10.7223,3.2004,0;-12.939,8.8637,0;6.8837,7.8118,0;-1.6789,4.7151,0;10.0826,3.969,0;-12.0007,8.5179,0;7.5235,7.0433,0;-2.6173,5.0608,0;9.4428,4.7376,0;-11.0623,8.1722,0;8.1633,6.2747,0;-3.5556,5.4065,0;8.803,5.5061,0;-10.124,7.8265,0;-4.494,5.7522,0;-9.1857,7.4808,0;-5.4323,6.0979,0;-8.2473,7.1351,0;-6.3706,6.4437,0;-7.309,6.7894,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.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;3.1887,4.9103,0;1.2132,2.441,0;4.2988,9.5635,0;5.777,9.8181,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.9778,2.112,0;11.7464,2.7517,0;11.682,2.0476,0;-12.8156,7.7525,0;-13.7539,8.0982,0;-13.4576,7.4562,0;3.8038,8.4137,0;4.7422,8.068,0;3.4581,7.4754,0;4.3964,7.1297,0;5.8597,8.2605,0;6.6282,8.9003,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;11.1066,3.5203,0;10.338,2.8805,0;-13.4082,9.0365,0;-12.7662,9.3328,0;6.4994,7.4919,0;7.268,8.1317,0;-1.8518,4.2459,0;-1.5061,5.1843,0;10.4668,4.2889,0;9.6983,3.6491,0;-11.8278,8.9871,0;-12.1735,8.0488,0;7.1392,6.7234,0;7.9078,7.3632,0;-2.7901,4.5916,0;-2.4444,5.53,0;9.8271,5.0574,0;9.0585,4.4177,0;-10.8895,8.6414,0;-11.2352,7.7031,0;7.779,5.9548,0;8.5475,6.5946,0;-3.7285,4.9374,0;-3.3828,5.8757,0;9.1873,5.826,0;8.4187,5.1862,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-9.0128,7.95,0;-9.3585,7.0116,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-7.1361,7.2585,0;-7.4818,6.3202,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.2736,4.4176,0;

Duplicates ChEBI178167_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178167_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178167_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178167_s0.sdf

Formula	C₄₀H₇₅NO₈
MW	698.03
InChIKey	VCLOTRNDBUPTQD-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	8.94
logP	7.5541
PSA	148.71
MR	202.313
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.42372
PM7_Total_Energy_ev	-8476.61376
PM7_Electronic_Energy_ev	-109941.80924
PM7_Dipole_Debye	6.04026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	0.334
PM7_COSMO_Area_square_ang	682.9
PM7_COSMO_Volue_cubic_ang	1007.3
PM7_Electron_Affinity_ev	-0.334
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	2.1408208849198296
OPENEYE_Name	~{N}-[(1~{R},2~{S},3~{E},7~{E})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]hexadecanamide
SMILES	C(=CCCCCCCCCC)CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/f/h41H
InChI_3D	1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+/t33-,34+,35-,37-,38+,39+,40-/m1/s1
AuxInfo	1/1/N:11,12,18,19,22,23,26,27,30,31,28,33,24,35,20,37,15,36,2,34,1,32,13,29,14,25,3,21,4,16,17,38,40,39,9,5,7,6,8,10,41,47,48,42,45,44,46,49,43/F:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s3s13;s2;s5;s9;s11;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s4;s38s39;s5s40;d5;s9s10;s6;s7;s8;s17;s39;s10s38;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s45;s46;s47;s48;/rC:4.6187,9.1792,0;5.6042,9.349,0;3.5816,6.3642,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.3621,2.4319,0;-13.2847,7.9253,0;4.273,8.2409,0;3.9273,7.3025,0;6.2439,8.5804,0;-.7406,4.3694,0;-1.2132,2.441,0;10.7223,3.2004,0;-12.939,8.8637,0;6.8837,7.8118,0;-1.6789,4.7151,0;10.0826,3.969,0;-12.0007,8.5179,0;7.5235,7.0433,0;-2.6173,5.0608,0;9.4428,4.7376,0;-11.0623,8.1722,0;8.1633,6.2747,0;-3.5556,5.4065,0;8.803,5.5061,0;-10.124,7.8265,0;-4.494,5.7522,0;-9.1857,7.4808,0;-5.4323,6.0979,0;-8.2473,7.1351,0;-6.3706,6.4437,0;-7.309,6.7894,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.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;3.1887,4.9103,0;1.2132,2.441,0;4.2988,9.5635,0;5.777,9.8181,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.9778,2.112,0;11.7464,2.7517,0;11.682,2.0476,0;-12.8156,7.7525,0;-13.7539,8.0982,0;-13.4576,7.4562,0;3.8038,8.4137,0;4.7422,8.068,0;3.4581,7.4754,0;4.3964,7.1297,0;5.8597,8.2605,0;6.6282,8.9003,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;11.1066,3.5203,0;10.338,2.8805,0;-13.4082,9.0365,0;-12.7662,9.3328,0;6.4994,7.4919,0;7.268,8.1317,0;-1.8518,4.2459,0;-1.5061,5.1843,0;10.4668,4.2889,0;9.6983,3.6491,0;-11.8278,8.9871,0;-12.1735,8.0488,0;7.1392,6.7234,0;7.9078,7.3632,0;-2.7901,4.5916,0;-2.4444,5.53,0;9.8271,5.0574,0;9.0585,4.4177,0;-10.8895,8.6414,0;-11.2352,7.7031,0;7.779,5.9548,0;8.5475,6.5946,0;-3.7285,4.9374,0;-3.3828,5.8757,0;9.1873,5.826,0;8.4187,5.1862,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-9.0128,7.95,0;-9.3585,7.0116,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-7.1361,7.2585,0;-7.4818,6.3202,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.2736,4.4176,0;
Duplicates	ChEBI178167_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178167_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178167_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178167_s0.sdf