CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183000_s0 (97886)

Formula C₄₀H₇₅NO₈

MW 698.03

InChIKey OUNKXINEFCMJJI-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 38

Unbranched_Chain 19

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 9.76

logP 7.5541

PSA 148.71

MR 202.313

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.32325

PM7_Total_Energy_ev -8476.82806

PM7_Electronic_Energy_ev -100292.06491

PM7_Dipole_Debye 4.01491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 784.78

PM7_COSMO_Volue_cubic_ang 978.54

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.519540914066776

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]icosanamide

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=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/C40H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h23,25,27,29,33-35,37-40,42-43,45-47H,3-22,24,26,28,30-32H2,1-2H3,(H,41,44)/f/h41H

InChI_3D 1S/C40H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h23,25,27,29,33-35,37-40,42-43,45-47H,3-22,24,26,28,30-32H2,1-2H3,(H,41,44)/b25-23+,29-27+/t33-,34+,35+,37+,38-,39-,40+/m0/s1

AuxInfo 1/1/N:12,11,17,16,21,20,25,24,27,22,29,18,31,33,35,37,36,34,32,30,13,28,3,26,1,23,2,19,4,14,15,38,40,39,9,5,7,6,8,10,41,47,48,42,45,44,46,49,43/F:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s36;;s4;s38s39;s5s40;d5;s9s10;s6;s7;s8;s15;s39;s10s38;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;s40;s41;s44;s45;s46;s47;s48;/rC:2.302,7.9013,0;1.9563,6.963,0;1.6622,8.6699,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0822,15.2383,0;-16.4455,8.0241,0;2.008,9.6082,0;-.7406,4.3694,0;-1.2132,2.441,0;3.7365,14.2999,0;-16.0998,8.9625,0;2.3537,10.5466,0;-1.6789,4.7151,0;3.3908,13.3616,0;-15.754,9.9008,0;2.6994,11.4849,0;-2.6173,5.0608,0;3.0451,12.4232,0;-14.8157,9.5551,0;-3.5556,5.4065,0;-13.8774,9.2094,0;-4.494,5.7522,0;-12.939,8.8637,0;-5.4323,6.0979,0;-12.0007,8.518,0;-6.3706,6.4437,0;-11.0623,8.1722,0;-7.309,6.7894,0;-10.124,7.8265,0;-8.2473,7.1351,0;-9.1857,7.4808,0;1.5589,3.3794,0;2.2504,5.2561,0;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;-2.1516,2.0953,0;3.1887,4.9103,0;1.2132,2.441,0;2.7948,7.9862,0;1.4636,6.8781,0;1.1695,8.585,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.6131,15.4111,0;4.5514,15.0654,0;4.2551,15.7074,0;-15.9763,7.8513,0;-16.9146,8.197,0;-16.6183,7.555,0;1.5388,9.7811,0;2.4771,9.4354,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;4.2057,14.1271,0;3.2674,14.4728,0;-16.5689,9.1353,0;-15.6306,8.7896,0;1.8845,10.7194,0;2.8228,10.3737,0;-1.8518,4.2459,0;-1.5061,5.1843,0;3.86,13.1887,0;2.9216,13.5344,0;-15.5812,10.37,0;-16.2232,10.0737,0;2.2302,11.6578,0;3.1686,11.312,0;-2.7901,4.5916,0;-2.4444,5.53,0;3.5143,12.2504,0;2.5759,12.5961,0;-14.6428,10.0243,0;-14.9886,9.0859,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-8.4202,6.6659,0;-8.0745,7.6043,0;-9.0128,7.95,0;-9.3585,7.0116,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.573,5.2302,0;

Duplicates ChEBI183000_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183000_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183000_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183000_s0.sdf

Formula	C₄₀H₇₅NO₈
MW	698.03
InChIKey	OUNKXINEFCMJJI-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	38
Unbranched_Chain	19
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	9.76
logP	7.5541
PSA	148.71
MR	202.313
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.32325
PM7_Total_Energy_ev	-8476.82806
PM7_Electronic_Energy_ev	-100292.06491
PM7_Dipole_Debye	4.01491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	784.78
PM7_COSMO_Volue_cubic_ang	978.54
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.519540914066776
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]icosanamide
SMILES	C(=CCCCCCCC)C=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=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/C40H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h23,25,27,29,33-35,37-40,42-43,45-47H,3-22,24,26,28,30-32H2,1-2H3,(H,41,44)/f/h41H
InChI_3D	1S/C40H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h23,25,27,29,33-35,37-40,42-43,45-47H,3-22,24,26,28,30-32H2,1-2H3,(H,41,44)/b25-23+,29-27+/t33-,34+,35+,37+,38-,39-,40+/m0/s1
AuxInfo	1/1/N:12,11,17,16,21,20,25,24,27,22,29,18,31,33,35,37,36,34,32,30,13,28,3,26,1,23,2,19,4,14,15,38,40,39,9,5,7,6,8,10,41,47,48,42,45,44,46,49,43/F:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s36;;s4;s38s39;s5s40;d5;s9s10;s6;s7;s8;s15;s39;s10s38;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;s40;s41;s44;s45;s46;s47;s48;/rC:2.302,7.9013,0;1.9563,6.963,0;1.6622,8.6699,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0822,15.2383,0;-16.4455,8.0241,0;2.008,9.6082,0;-.7406,4.3694,0;-1.2132,2.441,0;3.7365,14.2999,0;-16.0998,8.9625,0;2.3537,10.5466,0;-1.6789,4.7151,0;3.3908,13.3616,0;-15.754,9.9008,0;2.6994,11.4849,0;-2.6173,5.0608,0;3.0451,12.4232,0;-14.8157,9.5551,0;-3.5556,5.4065,0;-13.8774,9.2094,0;-4.494,5.7522,0;-12.939,8.8637,0;-5.4323,6.0979,0;-12.0007,8.518,0;-6.3706,6.4437,0;-11.0623,8.1722,0;-7.309,6.7894,0;-10.124,7.8265,0;-8.2473,7.1351,0;-9.1857,7.4808,0;1.5589,3.3794,0;2.2504,5.2561,0;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;-2.1516,2.0953,0;3.1887,4.9103,0;1.2132,2.441,0;2.7948,7.9862,0;1.4636,6.8781,0;1.1695,8.585,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.6131,15.4111,0;4.5514,15.0654,0;4.2551,15.7074,0;-15.9763,7.8513,0;-16.9146,8.197,0;-16.6183,7.555,0;1.5388,9.7811,0;2.4771,9.4354,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;4.2057,14.1271,0;3.2674,14.4728,0;-16.5689,9.1353,0;-15.6306,8.7896,0;1.8845,10.7194,0;2.8228,10.3737,0;-1.8518,4.2459,0;-1.5061,5.1843,0;3.86,13.1887,0;2.9216,13.5344,0;-15.5812,10.37,0;-16.2232,10.0737,0;2.2302,11.6578,0;3.1686,11.312,0;-2.7901,4.5916,0;-2.4444,5.53,0;3.5143,12.2504,0;2.5759,12.5961,0;-14.6428,10.0243,0;-14.9886,9.0859,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-8.4202,6.6659,0;-8.0745,7.6043,0;-9.0128,7.95,0;-9.3585,7.0116,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.573,5.2302,0;
Duplicates	ChEBI183000_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183000_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183000_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183000_s0.sdf