CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI528968 (108772)

Formula C₃₈H₆₇NO₉

MW 681.95

InChIKey YEKLGTQAMSELFI-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 116

Rotat_Bonds 35

Unbranched_Chain 14

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 7.29

logP 5.0749

PSA 168.94

MR 190.454

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.03409

PM7_Total_Energy_ev -8418.36027

PM7_Electronic_Energy_ev -96721.29479

PM7_Dipole_Debye 5.65174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev 0.338

PM7_COSMO_Area_square_ang 731.51

PM7_COSMO_Volue_cubic_ang 937.37

PM7_Electron_Affinity_ev -0.338

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.114949334357399

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]heptadecyl]-8-phenyl-octanamide

SMILES c1ccc(cc1)CCCCCCCC(=O)NC(COC2C(C(C(C(O2)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCCc1ccccc1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/f/h39H

InChI_3D 1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1

AuxInfo 1/1/N:13,17,20,23,25,26,27,28,29,30,31,24,21,32,22,1,18,2,3,33,19,14,4,5,34,15,16,35,6,36,37,11,7,38,9,8,10,12,39,45,46,40,47,43,42,44,48,41/E:(18,19)(23,24)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6;s7;s11;s13;s14;s15;s17;s18;s19;s20;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s35;s34;s36s37;s7s36;d7;s11s12;s8;s9;s10;s16;s37;s38;s12s35;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;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;s37;s38;s39;s42;s43;s44;s45;s46;s47;/rC:12.4059,-.4742,0;12.239,.5118,0;11.6392,-1.1162,0;11.2958,.8593,0;10.696,-.7687,0;10.5195,.2208,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3992,12.9109,0;9.5811,.5665,0;3.9511,2.6408,0;-1.4725,3.1448,0;9.4609,13.2566,0;8.6428,.9122,0;4.8894,2.2951,0;8.5225,13.6023,0;7.7045,1.258,0;5.8278,1.9494,0;7.5842,13.948,0;6.7661,1.6037,0;6.6458,14.2937,0;5.7075,14.6395,0;5.3618,13.7011,0;5.0161,12.7628,0;4.6704,11.8244,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;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;2.843,3.972,0;2.2442,2.3468,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.5344,5.8487,0;1.312,5.6018,0;1.2132,2.441,0;12.8751,-.6471,0;12.6237,.8311,0;11.7248,-1.6088,0;11.2123,1.3523,0;10.3126,-1.0897,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5721,13.3801,0;10.2263,12.4417,0;10.8684,12.738,0;9.754,1.0357,0;9.4083,.0974,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.288,12.7874,0;9.6337,13.7258,0;8.8157,1.3814,0;8.4699,.4431,0;4.7166,1.8259,0;5.0623,2.7643,0;8.3497,13.1332,0;8.6954,14.0715,0;7.8773,1.7271,0;7.5316,.7888,0;5.6549,1.4802,0;6.0006,2.4186,0;7.4113,13.4789,0;7.757,14.4172,0;6.939,2.0728,0;6.5933,1.1345,0;6.473,13.8246,0;6.8187,14.7629,0;5.2383,14.8123,0;5.8803,15.1086,0;5.8309,13.5283,0;4.8926,13.874,0;5.4852,12.5899,0;4.5469,12.9356,0;5.1395,11.6516,0;4.2012,11.9973,0;4.7938,10.7132,0;3.8555,11.059,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.1269,6.3673,0;2.7195,5.0832,0;3.2273,4.2919,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.9187,6.1686,0;.9277,5.2819,0;

Duplicates ChEBI528968

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528968.sdf

Formula	C₃₈H₆₇NO₉
MW	681.95
InChIKey	YEKLGTQAMSELFI-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	116
Rotat_Bonds	35
Unbranched_Chain	14
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	7.29
logP	5.0749
PSA	168.94
MR	190.454
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.03409
PM7_Total_Energy_ev	-8418.36027
PM7_Electronic_Energy_ev	-96721.29479
PM7_Dipole_Debye	5.65174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	0.338
PM7_COSMO_Area_square_ang	731.51
PM7_COSMO_Volue_cubic_ang	937.37
PM7_Electron_Affinity_ev	-0.338
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.114949334357399
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]heptadecyl]-8-phenyl-octanamide
SMILES	c1ccc(cc1)CCCCCCCC(=O)NC(COC2C(C(C(C(O2)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCCc1ccccc1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/f/h39H
InChI_3D	1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
AuxInfo	1/1/N:13,17,20,23,25,26,27,28,29,30,31,24,21,32,22,1,18,2,3,33,19,14,4,5,34,15,16,35,6,36,37,11,7,38,9,8,10,12,39,45,46,40,47,43,42,44,48,41/E:(18,19)(23,24)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6;s7;s11;s13;s14;s15;s17;s18;s19;s20;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s35;s34;s36s37;s7s36;d7;s11s12;s8;s9;s10;s16;s37;s38;s12s35;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;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;s37;s38;s39;s42;s43;s44;s45;s46;s47;/rC:12.4059,-.4742,0;12.239,.5118,0;11.6392,-1.1162,0;11.2958,.8593,0;10.696,-.7687,0;10.5195,.2208,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3992,12.9109,0;9.5811,.5665,0;3.9511,2.6408,0;-1.4725,3.1448,0;9.4609,13.2566,0;8.6428,.9122,0;4.8894,2.2951,0;8.5225,13.6023,0;7.7045,1.258,0;5.8278,1.9494,0;7.5842,13.948,0;6.7661,1.6037,0;6.6458,14.2937,0;5.7075,14.6395,0;5.3618,13.7011,0;5.0161,12.7628,0;4.6704,11.8244,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;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;2.843,3.972,0;2.2442,2.3468,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.5344,5.8487,0;1.312,5.6018,0;1.2132,2.441,0;12.8751,-.6471,0;12.6237,.8311,0;11.7248,-1.6088,0;11.2123,1.3523,0;10.3126,-1.0897,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5721,13.3801,0;10.2263,12.4417,0;10.8684,12.738,0;9.754,1.0357,0;9.4083,.0974,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.288,12.7874,0;9.6337,13.7258,0;8.8157,1.3814,0;8.4699,.4431,0;4.7166,1.8259,0;5.0623,2.7643,0;8.3497,13.1332,0;8.6954,14.0715,0;7.8773,1.7271,0;7.5316,.7888,0;5.6549,1.4802,0;6.0006,2.4186,0;7.4113,13.4789,0;7.757,14.4172,0;6.939,2.0728,0;6.5933,1.1345,0;6.473,13.8246,0;6.8187,14.7629,0;5.2383,14.8123,0;5.8803,15.1086,0;5.8309,13.5283,0;4.8926,13.874,0;5.4852,12.5899,0;4.5469,12.9356,0;5.1395,11.6516,0;4.2012,11.9973,0;4.7938,10.7132,0;3.8555,11.059,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.1269,6.3673,0;2.7195,5.0832,0;3.2273,4.2919,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.9187,6.1686,0;.9277,5.2819,0;
Duplicates	ChEBI528968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528968.sdf