CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16874_p0 (5969)

Formula C₂₄H₄₇NO₇

MW 461.64

InChIKey HHJTWTPUPVQKNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 79

Rotat_Bonds 23

Unbranched_Chain 15

Chiral_Centers 7

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 2.4487

PSA 145.63

MR 125.58

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.92211

PM7_Total_Energy_ev -5836.63793

PM7_Electronic_Energy_ev -57308.40343

PM7_Dipole_Debye 3.6919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 489.66

PM7_COSMO_Volue_cubic_ang 629.39

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 10.328

PM7_Global_Hardness_ev 5.164

PM7_Global_Softness_ev 0.19364833462432224

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.291

PM7_Electrophilicity_ev 1.8609078233927188

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(~{E},2~{S},3~{R})-2-amino-3-hydroxy-octadec-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O)CCCCCCCCCCCCC

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

InChI 1/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3

InChI_3D 1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1

AuxInfo 1/0/N:8,11,13,15,17,19,21,20,18,16,14,12,9,1,2,10,22,24,23,6,4,3,5,7,25,30,31,28,27,29,32,26/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s2;s22s23;s24;s6s7;s3;s4;s5;s10;s23;s7s22;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:1.9563,6.963,0;2.5961,6.1944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4506,19.1614,0;2.302,7.9013,0;-1.4725,3.1448,0;6.1049,18.223,0;2.6477,8.8396,0;5.7592,17.2847,0;2.9934,9.778,0;5.4134,16.3464,0;3.3392,10.7163,0;5.0677,15.408,0;3.6849,11.6547,0;4.722,14.4697,0;4.0306,12.593,0;4.3763,13.5313,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.9663,4.6634,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.1887,4.9103,0;1.2132,2.441,0;1.4636,6.8781,0;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;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;2.7712,7.7285,0;1.8328,8.0742,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.6357,18.3959,0;6.574,18.0502,0;3.1169,8.6668,0;2.1786,9.0125,0;5.29,17.4576,0;6.2283,17.1119,0;3.4626,9.6051,0;2.5243,9.9508,0;4.9443,16.5192,0;5.8826,16.1735,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.582,4.3435,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.573,5.2302,0;

Duplicates ChEBI16874_p0;ChEBI71981_p0;ChEBI140280_p0;ChEBI185325_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p0.sdf

Formula	C₂₄H₄₇NO₇
MW	461.64
InChIKey	HHJTWTPUPVQKNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	79
Rotat_Bonds	23
Unbranched_Chain	15
Chiral_Centers	7
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	2.4487
PSA	145.63
MR	125.58
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.92211
PM7_Total_Energy_ev	-5836.63793
PM7_Electronic_Energy_ev	-57308.40343
PM7_Dipole_Debye	3.6919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	489.66
PM7_COSMO_Volue_cubic_ang	629.39
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	10.328
PM7_Global_Hardness_ev	5.164
PM7_Global_Softness_ev	0.19364833462432224
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.291
PM7_Electrophilicity_ev	1.8609078233927188
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(~{E},2~{S},3~{R})-2-amino-3-hydroxy-octadec-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)N)O
InChI	1/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3
InChI_3D	1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
AuxInfo	1/0/N:8,11,13,15,17,19,21,20,18,16,14,12,9,1,2,10,22,24,23,6,4,3,5,7,25,30,31,28,27,29,32,26/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s2;s22s23;s24;s6s7;s3;s4;s5;s10;s23;s7s22;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:1.9563,6.963,0;2.5961,6.1944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4506,19.1614,0;2.302,7.9013,0;-1.4725,3.1448,0;6.1049,18.223,0;2.6477,8.8396,0;5.7592,17.2847,0;2.9934,9.778,0;5.4134,16.3464,0;3.3392,10.7163,0;5.0677,15.408,0;3.6849,11.6547,0;4.722,14.4697,0;4.0306,12.593,0;4.3763,13.5313,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.9663,4.6634,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.1887,4.9103,0;1.2132,2.441,0;1.4636,6.8781,0;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;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;2.7712,7.7285,0;1.8328,8.0742,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.6357,18.3959,0;6.574,18.0502,0;3.1169,8.6668,0;2.1786,9.0125,0;5.29,17.4576,0;6.2283,17.1119,0;3.4626,9.6051,0;2.5243,9.9508,0;4.9443,16.5192,0;5.8826,16.1735,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.582,4.3435,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.573,5.2302,0;
Duplicates	ChEBI16874_p0;ChEBI71981_p0;ChEBI140280_p0;ChEBI185325_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p0.sdf