CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178672_s0 (94784)

Formula C₄₄H₈₃NO₈

MW 754.14

InChIKey URLUZJNRGOZGMG-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 136

Rotat_Bonds 42

Unbranched_Chain 23

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 11.73

logP 9.1145

PSA 148.71

MR 221.541

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.80645

PM7_Total_Energy_ev -9076.81303

PM7_Electronic_Energy_ev -116254.78997

PM7_Dipole_Debye 3.25523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 821.91

PM7_COSMO_Volue_cubic_ang 1104.27

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.1698276278253235

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

SMILES C(=CCCCCCCC)C=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/C=C/CCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C44H83NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h27,29,31,33,37-39,41-44,46-47,49-51H,3-26,28,30,32,34-36H2,1-2H3,(H,45,48)/f/h45H

InChI_3D 1S/C44H83NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h27,29,31,33,37-39,41-44,46-47,49-51H,3-26,28,30,32,34-36H2,1-2H3,(H,45,48)/b29-27+,33-31+/t37-,38+,39+,41+,42-,43-,44+/m0/s1

AuxInfo 1/1/N:12,11,17,16,21,20,25,24,27,22,29,18,31,33,35,37,39,41,40,38,36,34,32,30,13,28,3,26,1,23,2,19,4,14,15,42,44,43,9,5,7,6,8,10,45,51,52,46,49,48,50,53,47/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s6;s6;s7;s8;;;s3;s5;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s4;s42s43;s5s44;d5;s9s10;s6;s7;s8;s15;s43;s10s42;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s48;s49;s50;s51;s52;/rC:3.9273,7.3025,0;3.5816,6.3642,0;4.9128,7.4723,0;2.5961,6.1944,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.3327,14.0407,0;24.5946,-4.9649,0;5.2585,8.4106,0;3.9511,2.6408,0;-1.4725,3.1448,0;6.987,13.1023,0;23.6562,-4.6192,0;5.6042,9.349,0;4.8894,2.2951,0;6.6413,12.164,0;22.7179,-4.2735,0;5.9499,10.2873,0;5.8278,1.9494,0;6.2956,11.2256,0;21.7796,-3.9277,0;6.7661,1.6037,0;20.8412,-3.582,0;7.7045,1.258,0;19.9029,-3.2363,0;8.6428,.9122,0;18.9645,-2.8906,0;9.5811,.5665,0;18.0262,-2.5449,0;10.5195,.2208,0;17.0879,-2.1992,0;11.4578,-.1249,0;16.1495,-1.8535,0;12.3962,-.4706,0;15.2112,-1.5078,0;13.3345,-.8163,0;14.2728,-1.162,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;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;1.312,5.6018,0;1.2132,2.441,0;3.6074,7.6868,0;3.9014,5.9799,0;5.2326,7.088,0;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;6.8636,14.2135,0;7.8019,13.8678,0;7.5056,14.5098,0;24.7674,-4.4957,0;24.4217,-5.434,0;25.0638,-5.1377,0;5.7276,8.2378,0;4.7893,8.5835,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.4562,12.9295,0;6.5179,13.2752,0;23.4834,-5.0883,0;23.8291,-4.15,0;6.0733,9.1761,0;5.135,9.5218,0;4.7166,1.8259,0;5.0623,2.7643,0;7.1105,11.9911,0;6.1721,12.3368,0;22.545,-4.7426,0;22.8908,-3.8043,0;6.4191,10.1144,0;5.4807,10.4602,0;5.6549,1.4802,0;6.0006,2.4186,0;6.7648,11.0528,0;5.8264,11.3985,0;21.6067,-4.3969,0;21.9524,-3.4586,0;6.5933,1.1345,0;6.939,2.0728,0;20.6684,-4.0512,0;21.0141,-3.1129,0;7.5316,.7888,0;7.8773,1.7271,0;19.73,-3.7055,0;20.0757,-2.7671,0;8.4699,.4431,0;8.8157,1.3814,0;18.7917,-3.3598,0;19.1374,-2.4214,0;9.4083,.0974,0;9.754,1.0357,0;17.8533,-3.0141,0;18.1991,-2.0757,0;10.3466,-.2484,0;10.6923,.69,0;16.915,-2.6683,0;17.2607,-1.73,0;11.285,-.5941,0;11.6307,.3443,0;15.9767,-2.3226,0;16.3224,-1.3843,0;12.2233,-.9398,0;12.569,-.0014,0;15.0383,-1.9769,0;15.384,-1.0386,0;13.1616,-1.2855,0;13.5074,-.3472,0;14.1,-1.6312,0;14.4457,-.6929,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;3.2273,4.2919,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.2271,6.0945,0;

Duplicates ChEBI178672_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178672_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178672_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178672_s0.sdf

Formula	C₄₄H₈₃NO₈
MW	754.14
InChIKey	URLUZJNRGOZGMG-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	136
Rotat_Bonds	42
Unbranched_Chain	23
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	11.73
logP	9.1145
PSA	148.71
MR	221.541
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.80645
PM7_Total_Energy_ev	-9076.81303
PM7_Electronic_Energy_ev	-116254.78997
PM7_Dipole_Debye	3.25523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	821.91
PM7_COSMO_Volue_cubic_ang	1104.27
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.1698276278253235
OPENEYE_Name	~{N}-[(1~{S},2~{R},3~{E},5~{E})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]trideca-3,5-dienyl]tetracosanamide
SMILES	C(=CCCCCCCC)C=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/C=C/CCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C44H83NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h27,29,31,33,37-39,41-44,46-47,49-51H,3-26,28,30,32,34-36H2,1-2H3,(H,45,48)/f/h45H
InChI_3D	1S/C44H83NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h27,29,31,33,37-39,41-44,46-47,49-51H,3-26,28,30,32,34-36H2,1-2H3,(H,45,48)/b29-27+,33-31+/t37-,38+,39+,41+,42-,43-,44+/m0/s1
AuxInfo	1/1/N:12,11,17,16,21,20,25,24,27,22,29,18,31,33,35,37,39,41,40,38,36,34,32,30,13,28,3,26,1,23,2,19,4,14,15,42,44,43,9,5,7,6,8,10,45,51,52,46,49,48,50,53,47/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s6;s6;s7;s8;;;s3;s5;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s4;s42s43;s5s44;d5;s9s10;s6;s7;s8;s15;s43;s10s42;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s48;s49;s50;s51;s52;/rC:3.9273,7.3025,0;3.5816,6.3642,0;4.9128,7.4723,0;2.5961,6.1944,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.3327,14.0407,0;24.5946,-4.9649,0;5.2585,8.4106,0;3.9511,2.6408,0;-1.4725,3.1448,0;6.987,13.1023,0;23.6562,-4.6192,0;5.6042,9.349,0;4.8894,2.2951,0;6.6413,12.164,0;22.7179,-4.2735,0;5.9499,10.2873,0;5.8278,1.9494,0;6.2956,11.2256,0;21.7796,-3.9277,0;6.7661,1.6037,0;20.8412,-3.582,0;7.7045,1.258,0;19.9029,-3.2363,0;8.6428,.9122,0;18.9645,-2.8906,0;9.5811,.5665,0;18.0262,-2.5449,0;10.5195,.2208,0;17.0879,-2.1992,0;11.4578,-.1249,0;16.1495,-1.8535,0;12.3962,-.4706,0;15.2112,-1.5078,0;13.3345,-.8163,0;14.2728,-1.162,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;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;1.312,5.6018,0;1.2132,2.441,0;3.6074,7.6868,0;3.9014,5.9799,0;5.2326,7.088,0;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;6.8636,14.2135,0;7.8019,13.8678,0;7.5056,14.5098,0;24.7674,-4.4957,0;24.4217,-5.434,0;25.0638,-5.1377,0;5.7276,8.2378,0;4.7893,8.5835,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.4562,12.9295,0;6.5179,13.2752,0;23.4834,-5.0883,0;23.8291,-4.15,0;6.0733,9.1761,0;5.135,9.5218,0;4.7166,1.8259,0;5.0623,2.7643,0;7.1105,11.9911,0;6.1721,12.3368,0;22.545,-4.7426,0;22.8908,-3.8043,0;6.4191,10.1144,0;5.4807,10.4602,0;5.6549,1.4802,0;6.0006,2.4186,0;6.7648,11.0528,0;5.8264,11.3985,0;21.6067,-4.3969,0;21.9524,-3.4586,0;6.5933,1.1345,0;6.939,2.0728,0;20.6684,-4.0512,0;21.0141,-3.1129,0;7.5316,.7888,0;7.8773,1.7271,0;19.73,-3.7055,0;20.0757,-2.7671,0;8.4699,.4431,0;8.8157,1.3814,0;18.7917,-3.3598,0;19.1374,-2.4214,0;9.4083,.0974,0;9.754,1.0357,0;17.8533,-3.0141,0;18.1991,-2.0757,0;10.3466,-.2484,0;10.6923,.69,0;16.915,-2.6683,0;17.2607,-1.73,0;11.285,-.5941,0;11.6307,.3443,0;15.9767,-2.3226,0;16.3224,-1.3843,0;12.2233,-.9398,0;12.569,-.0014,0;15.0383,-1.9769,0;15.384,-1.0386,0;13.1616,-1.2855,0;13.5074,-.3472,0;14.1,-1.6312,0;14.4457,-.6929,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;3.2273,4.2919,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.2271,6.0945,0;
Duplicates	ChEBI178672_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178672_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178672_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178672_s0.sdf