CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183216_s0 (98078)

Formula C₄₁H₇₅NO₉

MW 726.04

InChIKey ZPIDQCCSHHXKMD-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 126

Rotat_Bonds 38

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 7.8

logP 6.691

PSA 168.94

MR 207.808

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.25429

PM7_Total_Energy_ev -8894.40601

PM7_Electronic_Energy_ev -112539.36575

PM7_Dipole_Debye 4.43267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 740.26

PM7_COSMO_Volue_cubic_ang 1018.83

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 2.1544349157733538

OPENEYE_Name (2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R},3~{E},7~{E},9~{E})-2-hydroxy-8-methyl-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7,9-trienyl]hexadecanamide

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

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

InChI 1/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h22,25-28,33-39,41,43-48H,4-21,23-24,29-31H2,1-3H3,(H,42,49)/f/h42H

InChI_3D 1S/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h22,25-28,33-39,41,43-48H,4-21,23-24,29-31H2,1-3H3,(H,42,49)/b26-22+,28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39-,41+/m0/s1

AuxInfo 1/1/N:15,14,13,21,20,24,23,27,26,28,25,29,30,31,32,33,22,34,16,35,17,2,18,36,3,1,5,4,37,19,38,6,41,39,40,11,9,8,10,7,12,42,48,49,50,46,45,47,43,51,44/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1w5;;;s8;s8;s9;s10;s6;;;s2;s3;s5s17;s11;s14;s15;s16;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s4;s7s37;s38s39;s7s41;d7;s11s12;s8;s9;s10;s19;s39;s40;s12s38;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;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;s42;s45;s46;s47;s48;s49;s50;/rC:6.2439,8.5804,0;7.2294,8.7502,0;3.5816,6.3642,0;2.5961,6.1944,0;4.6187,9.1792,0;5.6042,9.349,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9499,10.2873,0;11.7078,3.3702,0;-13.8774,9.2094,0;7.8692,7.9816,0;3.9273,7.3025,0;4.273,8.2409,0;-2.5903,1.1954,0;11.068,4.1388,0;-12.939,8.8637,0;8.509,7.213,0;10.4283,4.9073,0;-12.0007,8.5179,0;9.1487,6.4445,0;9.7885,5.6759,0;-11.0623,8.1722,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;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;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;1.2132,2.441,0;6.0711,8.1112,0;7.4023,9.2193,0;3.9014,5.9799,0;2.2762,6.5787,0;4.2988,9.5635,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.4807,10.4602,0;6.4191,10.1144,0;6.1228,10.7565,0;11.3235,3.0503,0;12.0921,3.6901,0;12.0277,2.9859,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;7.4849,7.6617,0;8.2535,8.3015,0;3.4581,7.4754,0;4.3964,7.1297,0;4.7422,8.068,0;3.8038,8.4137,0;-2.5025,.7032,0;-2.6781,1.6877,0;11.4523,4.4587,0;10.6838,3.8189,0;-12.7662,9.3328,0;-13.1119,8.3945,0;8.1247,6.8932,0;8.8933,7.5329,0;10.8126,5.2272,0;10.044,4.5875,0;-11.8278,8.9871,0;-12.1735,8.0488,0;8.7645,6.1246,0;9.533,6.7644,0;10.1728,5.9958,0;9.4042,5.356,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.2736,4.4176,0;-.7664,3.0468,0;

Duplicates ChEBI183216_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183216_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183216_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183216_s0.sdf

Formula	C₄₁H₇₅NO₉
MW	726.04
InChIKey	ZPIDQCCSHHXKMD-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	126
Rotat_Bonds	38
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	7.8
logP	6.691
PSA	168.94
MR	207.808
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.25429
PM7_Total_Energy_ev	-8894.40601
PM7_Electronic_Energy_ev	-112539.36575
PM7_Dipole_Debye	4.43267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	740.26
PM7_COSMO_Volue_cubic_ang	1018.83
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	2.1544349157733538
OPENEYE_Name	(2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R},3~{E},7~{E},9~{E})-2-hydroxy-8-methyl-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7,9-trienyl]hexadecanamide
SMILES	C(=CCCCCCCC)C(=CCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O)C
Canonical_SMILES	CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C(/C=C/CCCCCCC)C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h22,25-28,33-39,41,43-48H,4-21,23-24,29-31H2,1-3H3,(H,42,49)/f/h42H
InChI_3D	1S/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h22,25-28,33-39,41,43-48H,4-21,23-24,29-31H2,1-3H3,(H,42,49)/b26-22+,28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39-,41+/m0/s1
AuxInfo	1/1/N:15,14,13,21,20,24,23,27,26,28,25,29,30,31,32,33,22,34,16,35,17,2,18,36,3,1,5,4,37,19,38,6,41,39,40,11,9,8,10,7,12,42,48,49,50,46,45,47,43,51,44/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1w5;;;s8;s8;s9;s10;s6;;;s2;s3;s5s17;s11;s14;s15;s16;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s4;s7s37;s38s39;s7s41;d7;s11s12;s8;s9;s10;s19;s39;s40;s12s38;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;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;s42;s45;s46;s47;s48;s49;s50;/rC:6.2439,8.5804,0;7.2294,8.7502,0;3.5816,6.3642,0;2.5961,6.1944,0;4.6187,9.1792,0;5.6042,9.349,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9499,10.2873,0;11.7078,3.3702,0;-13.8774,9.2094,0;7.8692,7.9816,0;3.9273,7.3025,0;4.273,8.2409,0;-2.5903,1.1954,0;11.068,4.1388,0;-12.939,8.8637,0;8.509,7.213,0;10.4283,4.9073,0;-12.0007,8.5179,0;9.1487,6.4445,0;9.7885,5.6759,0;-11.0623,8.1722,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;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;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;1.2132,2.441,0;6.0711,8.1112,0;7.4023,9.2193,0;3.9014,5.9799,0;2.2762,6.5787,0;4.2988,9.5635,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.4807,10.4602,0;6.4191,10.1144,0;6.1228,10.7565,0;11.3235,3.0503,0;12.0921,3.6901,0;12.0277,2.9859,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;7.4849,7.6617,0;8.2535,8.3015,0;3.4581,7.4754,0;4.3964,7.1297,0;4.7422,8.068,0;3.8038,8.4137,0;-2.5025,.7032,0;-2.6781,1.6877,0;11.4523,4.4587,0;10.6838,3.8189,0;-12.7662,9.3328,0;-13.1119,8.3945,0;8.1247,6.8932,0;8.8933,7.5329,0;10.8126,5.2272,0;10.044,4.5875,0;-11.8278,8.9871,0;-12.1735,8.0488,0;8.7645,6.1246,0;9.533,6.7644,0;10.1728,5.9958,0;9.4042,5.356,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.2736,4.4176,0;-.7664,3.0468,0;
Duplicates	ChEBI183216_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183216_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183216_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183216_s0.sdf