CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185471_s0 (100100)

Formula C₃₉H₇₃NO₉

MW 700.01

InChIKey NHVGKAGJOWJYCD-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 122

Rotat_Bonds 38

Unbranched_Chain 15

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 7.5

logP 6.1348

PSA 168.94

MR 198.668

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.30443

PM7_Total_Energy_ev -8621.93964

PM7_Electronic_Energy_ev -113296.6427

PM7_Dipole_Debye 5.91278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 669.73

PM7_COSMO_Volue_cubic_ang 997.39

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 10.114

PM7_Global_Hardness_ev 5.057

PM7_Global_Softness_ev 0.19774569903104608

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.26425

PM7_Electrophilicity_ev 2.3710311449475974

OPENEYE_Name (2~{S})-2-hydroxy-~{N}-[(1~{R},2~{S},3~{Z},7~{Z})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]pentadecanamide

SMILES C(=CCCCCCCCCC)CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCC[C@@H](C(=O)N[C@@H]([C@H](/C=CCC/C=CCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/f/h40H

InChI_3D 1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25-/t31-,32+,33+,34-,35-,36+,37+,39-/m1/s1

AuxInfo 1/1/N:11,12,17,18,20,21,23,24,26,27,25,28,22,29,19,15,30,2,1,31,13,32,14,33,3,34,4,35,16,36,39,37,38,9,7,6,8,5,10,40,46,47,48,44,43,45,41,49,42/F:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s3s13;s2;s9;s11;s12;s15;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;;s4;s5s35;s36s37;s5s39;d5;s9s10;s6;s7;s8;s16;s37;s38;s10s36;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;s38;s39;s40;s43;s44;s45;s46;s47;s48;/rC:4.6187,9.1792,0;5.6042,9.349,0;3.5816,6.3642,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.3621,2.4319,0;-12.939,8.8637,0;4.273,8.2409,0;3.9273,7.3025,0;6.2439,8.5804,0;-2.5903,1.1954,0;10.7223,3.2004,0;-12.0007,8.5179,0;6.8837,7.8118,0;10.0826,3.969,0;-11.0623,8.1722,0;7.5235,7.0433,0;9.4428,4.7376,0;-10.124,7.8265,0;8.1633,6.2747,0;8.803,5.5061,0;-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;4.2988,9.5635,0;5.777,9.8181,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.9778,2.112,0;11.7464,2.7517,0;11.682,2.0476,0;-13.1119,8.3945,0;-12.7662,9.3328,0;-13.4082,9.0365,0;3.8038,8.4137,0;4.7422,8.068,0;3.4581,7.4754,0;4.3964,7.1297,0;5.8597,8.2605,0;6.6282,8.9003,0;-2.5025,.7032,0;-2.6781,1.6877,0;11.1066,3.5203,0;10.338,2.8805,0;-11.8278,8.9871,0;-12.1735,8.0488,0;6.4994,7.4919,0;7.268,8.1317,0;10.4668,4.2889,0;9.6983,3.6491,0;-10.8895,8.6414,0;-11.2352,7.7031,0;7.1392,6.7234,0;7.9078,7.3632,0;9.8271,5.0574,0;9.0585,4.4177,0;-9.9511,8.2957,0;-10.2969,7.3573,0;7.779,5.9548,0;8.5475,6.5946,0;9.1873,5.826,0;8.4187,5.1862,0;-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 ChEBI185471_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185471_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185471_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185471_s0.sdf

Formula	C₃₉H₇₃NO₉
MW	700.01
InChIKey	NHVGKAGJOWJYCD-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	122
Rotat_Bonds	38
Unbranched_Chain	15
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	7.5
logP	6.1348
PSA	168.94
MR	198.668
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.30443
PM7_Total_Energy_ev	-8621.93964
PM7_Electronic_Energy_ev	-113296.6427
PM7_Dipole_Debye	5.91278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	669.73
PM7_COSMO_Volue_cubic_ang	997.39
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	10.114
PM7_Global_Hardness_ev	5.057
PM7_Global_Softness_ev	0.19774569903104608
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.26425
PM7_Electrophilicity_ev	2.3710311449475974
OPENEYE_Name	(2~{S})-2-hydroxy-~{N}-[(1~{R},2~{S},3~{Z},7~{Z})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]pentadecanamide
SMILES	C(=CCCCCCCCCC)CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](C(=O)N[C@@H]([C@H](/C=CCC/C=CCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/f/h40H
InChI_3D	1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25-/t31-,32+,33+,34-,35-,36+,37+,39-/m1/s1
AuxInfo	1/1/N:11,12,17,18,20,21,23,24,26,27,25,28,22,29,19,15,30,2,1,31,13,32,14,33,3,34,4,35,16,36,39,37,38,9,7,6,8,5,10,40,46,47,48,44,43,45,41,49,42/F:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s3s13;s2;s9;s11;s12;s15;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;;s4;s5s35;s36s37;s5s39;d5;s9s10;s6;s7;s8;s16;s37;s38;s10s36;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;s38;s39;s40;s43;s44;s45;s46;s47;s48;/rC:4.6187,9.1792,0;5.6042,9.349,0;3.5816,6.3642,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.3621,2.4319,0;-12.939,8.8637,0;4.273,8.2409,0;3.9273,7.3025,0;6.2439,8.5804,0;-2.5903,1.1954,0;10.7223,3.2004,0;-12.0007,8.5179,0;6.8837,7.8118,0;10.0826,3.969,0;-11.0623,8.1722,0;7.5235,7.0433,0;9.4428,4.7376,0;-10.124,7.8265,0;8.1633,6.2747,0;8.803,5.5061,0;-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;4.2988,9.5635,0;5.777,9.8181,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.9778,2.112,0;11.7464,2.7517,0;11.682,2.0476,0;-13.1119,8.3945,0;-12.7662,9.3328,0;-13.4082,9.0365,0;3.8038,8.4137,0;4.7422,8.068,0;3.4581,7.4754,0;4.3964,7.1297,0;5.8597,8.2605,0;6.6282,8.9003,0;-2.5025,.7032,0;-2.6781,1.6877,0;11.1066,3.5203,0;10.338,2.8805,0;-11.8278,8.9871,0;-12.1735,8.0488,0;6.4994,7.4919,0;7.268,8.1317,0;10.4668,4.2889,0;9.6983,3.6491,0;-10.8895,8.6414,0;-11.2352,7.7031,0;7.1392,6.7234,0;7.9078,7.3632,0;9.8271,5.0574,0;9.0585,4.4177,0;-9.9511,8.2957,0;-10.2969,7.3573,0;7.779,5.9548,0;8.5475,6.5946,0;9.1873,5.826,0;8.4187,5.1862,0;-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	ChEBI185471_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185471_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185471_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185471_s0.sdf