CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187535_s0 (101952)

Formula C₃₈H₇₃NO₈

MW 672

InChIKey YLICPKPCDXHMJQ-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 120

Rotat_Bonds 37

Unbranched_Chain 17

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 9.01

logP 6.9979

PSA 148.71

MR 193.173

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.44626

PM7_Total_Energy_ev -8204.63281

PM7_Electronic_Energy_ev -101069.17464

PM7_Dipole_Debye 5.38362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev 0.673

PM7_COSMO_Area_square_ang 672.33

PM7_COSMO_Volue_cubic_ang 957.44

PM7_Electron_Affinity_ev -0.673

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 10.238

PM7_Global_Hardness_ev 5.119

PM7_Global_Softness_ev 0.19535065442469232

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.27975

PM7_Electrophilicity_ev 1.9307399882789607

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

SMILES C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCC

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

InChI 1/C38H73NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/f/h39H

InChI_3D 1S/C38H73NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25+/t31-,32+,33+,35+,36-,37-,38+/m0/s1

AuxInfo 1/1/N:10,9,15,14,19,18,23,22,27,26,29,24,31,33,35,34,32,30,20,28,16,25,11,21,1,17,2,12,13,36,38,37,7,3,5,4,6,8,39,45,46,40,43,42,44,47,41/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s3;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;s2;s36s37;s3s38;d3;s7s8;s4;s5;s6;s13;s37;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;s42;s43;s44;s45;s46;/rC:1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0677,15.408,0;-15.754,9.9008,0;2.302,7.9013,0;-.7406,4.3694,0;-1.2132,2.441,0;4.722,14.4697,0;-14.8157,9.5551,0;2.6477,8.8396,0;-1.6789,4.7151,0;4.3763,13.5313,0;-13.8774,9.2094,0;2.9934,9.778,0;-2.6173,5.0608,0;4.0306,12.593,0;-12.939,8.8637,0;3.3392,10.7163,0;-3.5556,5.4065,0;3.6849,11.6547,0;-12.0007,8.518,0;-4.494,5.7522,0;-11.0623,8.1722,0;-5.4323,6.0979,0;-10.124,7.8265,0;-6.3706,6.4437,0;-9.1857,7.4808,0;-7.309,6.7894,0;-8.2473,7.1351,0;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;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.5986,15.5809,0;5.5369,15.2352,0;5.2406,15.8772,0;-15.9269,9.4316,0;-15.5812,10.37,0;-16.2232,10.0737,0;2.7712,7.7285,0;1.8328,8.0742,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;5.1912,14.2968,0;4.2528,14.6425,0;-14.6428,10.0243,0;-14.9886,9.0859,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.8518,4.2459,0;-1.5061,5.1843,0;4.8455,13.3585,0;3.9071,13.7042,0;-13.7045,9.6785,0;-14.0502,8.7402,0;3.4626,9.6051,0;2.5243,9.9508,0;-2.7901,4.5916,0;-2.4444,5.53,0;4.4998,12.4202,0;3.5614,12.7659,0;-12.7662,9.3328,0;-13.1119,8.3945,0;2.87,10.8892,0;3.8083,10.5435,0;-3.7285,4.9374,0;-3.3828,5.8757,0;4.154,11.4818,0;3.2157,11.8275,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-9.0128,7.95,0;-9.3585,7.0116,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;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;3.573,5.2302,0;

Duplicates ChEBI187535_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187535_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187535_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187535_s0.sdf

Formula	C₃₈H₇₃NO₈
MW	672
InChIKey	YLICPKPCDXHMJQ-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	120
Rotat_Bonds	37
Unbranched_Chain	17
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	9.01
logP	6.9979
PSA	148.71
MR	193.173
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.44626
PM7_Total_Energy_ev	-8204.63281
PM7_Electronic_Energy_ev	-101069.17464
PM7_Dipole_Debye	5.38362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	0.673
PM7_COSMO_Area_square_ang	672.33
PM7_COSMO_Volue_cubic_ang	957.44
PM7_Electron_Affinity_ev	-0.673
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	10.238
PM7_Global_Hardness_ev	5.119
PM7_Global_Softness_ev	0.19535065442469232
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.27975
PM7_Electrophilicity_ev	1.9307399882789607
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tridec-3-enyl]octadecanamide
SMILES	C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C38H73NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/f/h39H
InChI_3D	1S/C38H73NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25+/t31-,32+,33+,35+,36-,37-,38+/m0/s1
AuxInfo	1/1/N:10,9,15,14,19,18,23,22,27,26,29,24,31,33,35,34,32,30,20,28,16,25,11,21,1,17,2,12,13,36,38,37,7,3,5,4,6,8,39,45,46,40,43,42,44,47,41/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s3;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33s34;;s2;s36s37;s3s38;d3;s7s8;s4;s5;s6;s13;s37;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;s42;s43;s44;s45;s46;/rC:1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0677,15.408,0;-15.754,9.9008,0;2.302,7.9013,0;-.7406,4.3694,0;-1.2132,2.441,0;4.722,14.4697,0;-14.8157,9.5551,0;2.6477,8.8396,0;-1.6789,4.7151,0;4.3763,13.5313,0;-13.8774,9.2094,0;2.9934,9.778,0;-2.6173,5.0608,0;4.0306,12.593,0;-12.939,8.8637,0;3.3392,10.7163,0;-3.5556,5.4065,0;3.6849,11.6547,0;-12.0007,8.518,0;-4.494,5.7522,0;-11.0623,8.1722,0;-5.4323,6.0979,0;-10.124,7.8265,0;-6.3706,6.4437,0;-9.1857,7.4808,0;-7.309,6.7894,0;-8.2473,7.1351,0;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;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.5986,15.5809,0;5.5369,15.2352,0;5.2406,15.8772,0;-15.9269,9.4316,0;-15.5812,10.37,0;-16.2232,10.0737,0;2.7712,7.7285,0;1.8328,8.0742,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;5.1912,14.2968,0;4.2528,14.6425,0;-14.6428,10.0243,0;-14.9886,9.0859,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.8518,4.2459,0;-1.5061,5.1843,0;4.8455,13.3585,0;3.9071,13.7042,0;-13.7045,9.6785,0;-14.0502,8.7402,0;3.4626,9.6051,0;2.5243,9.9508,0;-2.7901,4.5916,0;-2.4444,5.53,0;4.4998,12.4202,0;3.5614,12.7659,0;-12.7662,9.3328,0;-13.1119,8.3945,0;2.87,10.8892,0;3.8083,10.5435,0;-3.7285,4.9374,0;-3.3828,5.8757,0;4.154,11.4818,0;3.2157,11.8275,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-9.0128,7.95,0;-9.3585,7.0116,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;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;3.573,5.2302,0;
Duplicates	ChEBI187535_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187535_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187535_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187535_s0.sdf