CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI528918 (108770)

Formula C₄₀H₇₁NO₉

MW 710

InChIKey WQDDUOYIJXNUHJ-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 122

Rotat_Bonds 37

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 8.28

logP 5.8551

PSA 168.94

MR 200.068

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.42419

PM7_Total_Energy_ev -8718.71182

PM7_Electronic_Energy_ev -102485.12385

PM7_Dipole_Debye 4.76509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 734.78

PM7_COSMO_Volue_cubic_ang 981.61

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 9.756

PM7_Global_Hardness_ev 4.878

PM7_Global_Softness_ev 0.2050020500205002

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.2195

PM7_Electrophilicity_ev 2.1670360803608038

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]-10-phenyl-decanamide

SMILES c1ccc(cc1)CCCCCCCCCC(=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)CCCCCCCCCc1ccccc1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/f/h41H

InChI_3D 1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1

AuxInfo 1/1/N:13,17,20,23,26,28,29,30,31,32,27,24,33,25,21,34,22,1,18,2,3,35,19,14,4,5,36,15,16,37,6,38,39,11,7,40,9,8,10,12,41,47,48,42,49,45,44,46,50,43/E:(20,21)(25,26)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6;s7;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;;s37;s36;s38s39;s7s38;d7;s11s12;s8;s9;s10;s16;s39;s40;s12s37;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;s36;s37;s37;s38;s39;s40;s41;s44;s45;s46;s47;s48;s49;/rC:14.2826,-1.1656,0;14.1157,-.1796,0;13.5159,-1.8077,0;13.1725,.1679,0;12.5726,-1.4601,0;12.3962,-.4706,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3992,12.9109,0;11.4578,-.1249,0;3.9511,2.6408,0;-1.4725,3.1448,0;9.4609,13.2566,0;10.5195,.2208,0;4.8894,2.2951,0;8.5225,13.6023,0;9.5811,.5665,0;5.8278,1.9494,0;7.5842,13.948,0;8.6428,.9122,0;6.7661,1.6037,0;6.6458,14.2937,0;7.7045,1.258,0;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;14.7518,-1.3385,0;14.5004,.1397,0;13.6015,-2.3003,0;13.089,.6609,0;12.1893,-1.7812,0;-.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;11.6307,.3443,0;11.285,-.5941,0;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;10.6923,.69,0;10.3466,-.2484,0;4.7166,1.8259,0;5.0623,2.7643,0;8.3497,13.1332,0;8.6954,14.0715,0;9.754,1.0357,0;9.4083,.0974,0;5.6549,1.4802,0;6.0006,2.4186,0;7.4113,13.4789,0;7.757,14.4172,0;8.8157,1.3814,0;8.4699,.4431,0;6.5933,1.1345,0;6.939,2.0728,0;6.473,13.8246,0;6.8187,14.7629,0;7.8773,1.7271,0;7.5316,.7888,0;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 ChEBI528918

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528918.sdf

Formula	C₄₀H₇₁NO₉
MW	710
InChIKey	WQDDUOYIJXNUHJ-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	122
Rotat_Bonds	37
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	8.28
logP	5.8551
PSA	168.94
MR	200.068
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.42419
PM7_Total_Energy_ev	-8718.71182
PM7_Electronic_Energy_ev	-102485.12385
PM7_Dipole_Debye	4.76509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	734.78
PM7_COSMO_Volue_cubic_ang	981.61
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	9.756
PM7_Global_Hardness_ev	4.878
PM7_Global_Softness_ev	0.2050020500205002
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.2195
PM7_Electrophilicity_ev	2.1670360803608038
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]-10-phenyl-decanamide
SMILES	c1ccc(cc1)CCCCCCCCCC(=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)CCCCCCCCCc1ccccc1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/f/h41H
InChI_3D	1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1
AuxInfo	1/1/N:13,17,20,23,26,28,29,30,31,32,27,24,33,25,21,34,22,1,18,2,3,35,19,14,4,5,36,15,16,37,6,38,39,11,7,40,9,8,10,12,41,47,48,42,49,45,44,46,50,43/E:(20,21)(25,26)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6;s7;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;;s37;s36;s38s39;s7s38;d7;s11s12;s8;s9;s10;s16;s39;s40;s12s37;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;s36;s37;s37;s38;s39;s40;s41;s44;s45;s46;s47;s48;s49;/rC:14.2826,-1.1656,0;14.1157,-.1796,0;13.5159,-1.8077,0;13.1725,.1679,0;12.5726,-1.4601,0;12.3962,-.4706,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3992,12.9109,0;11.4578,-.1249,0;3.9511,2.6408,0;-1.4725,3.1448,0;9.4609,13.2566,0;10.5195,.2208,0;4.8894,2.2951,0;8.5225,13.6023,0;9.5811,.5665,0;5.8278,1.9494,0;7.5842,13.948,0;8.6428,.9122,0;6.7661,1.6037,0;6.6458,14.2937,0;7.7045,1.258,0;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;14.7518,-1.3385,0;14.5004,.1397,0;13.6015,-2.3003,0;13.089,.6609,0;12.1893,-1.7812,0;-.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;11.6307,.3443,0;11.285,-.5941,0;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;10.6923,.69,0;10.3466,-.2484,0;4.7166,1.8259,0;5.0623,2.7643,0;8.3497,13.1332,0;8.6954,14.0715,0;9.754,1.0357,0;9.4083,.0974,0;5.6549,1.4802,0;6.0006,2.4186,0;7.4113,13.4789,0;7.757,14.4172,0;8.8157,1.3814,0;8.4699,.4431,0;6.5933,1.1345,0;6.939,2.0728,0;6.473,13.8246,0;6.8187,14.7629,0;7.8773,1.7271,0;7.5316,.7888,0;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	ChEBI528918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528918.sdf