CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180634_s0 (96433)

Formula C₂₆H₅₁O₁₂P

MW 586.66

InChIKey KNQQEDTUCAXLKN-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 30

Unbranched_Chain 16

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.87

logP 2.0822

PSA 213.25

MR 145.233

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -669.28328

PM7_Total_Energy_ev -7606.23769

PM7_Electronic_Energy_ev -79579.09866

PM7_Dipole_Debye 5.71288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 553.03

PM7_COSMO_Volue_cubic_ang 742.21

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 9.244

PM7_Global_Hardness_ev 4.622

PM7_Global_Softness_ev 0.2163565556036348

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.1555

PM7_Electrophilicity_ev 2.958989614885331

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] heptadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/t19-,21-,22-,23+,24+,25-,26-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,24,25,26,1,2,3,4,5,6,7,34,27,29,30,31,32,33,28,35,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)(34,35)/F:8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,24,25,26,1,2,3,4,5,6,7,34,27,29,30,31,32,33,35,28,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d1;;s2;s3;s4;s5;s6;s26;;s1s24;s7;s25;d28s35s37s38;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;s23;s24;s24;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:-5.9777,7.7618,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-16.2864,19.9983,0;-6.622,8.5266,0;-15.6421,19.2335,0;-7.2663,9.2914,0;-14.9978,18.4688,0;-7.9106,10.0562,0;-14.3535,17.704,0;-8.5549,10.821,0;-13.7093,16.9392,0;-9.1992,11.5857,0;-13.065,16.1744,0;-9.8435,12.3505,0;-12.4207,15.4096,0;-10.4878,13.1153,0;-11.7764,14.6449,0;-11.1321,13.8801,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.9399,7.0522,0;-1.007,4.7578,0;-4.9933,7.9374,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-16.6688,19.6762,0;-15.904,20.3205,0;-16.6086,20.3807,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-15.2597,19.5557,0;-16.0245,18.9114,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-14.6154,18.7909,0;-15.3802,18.1466,0;-8.293,9.734,0;-7.5282,10.3783,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-13.3269,17.2613,0;-14.0916,16.617,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-11.394,14.967,0;-12.1588,14.3227,0;-11.5145,13.5579,0;-10.7497,14.2022,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0277,7.5444,0;-1.0948,5.2501,0;

Duplicates ChEBI180634_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180634_s0.sdf

Formula	C₂₆H₅₁O₁₂P
MW	586.66
InChIKey	KNQQEDTUCAXLKN-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	30
Unbranched_Chain	16
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.87
logP	2.0822
PSA	213.25
MR	145.233
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-669.28328
PM7_Total_Energy_ev	-7606.23769
PM7_Electronic_Energy_ev	-79579.09866
PM7_Dipole_Debye	5.71288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	553.03
PM7_COSMO_Volue_cubic_ang	742.21
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	9.244
PM7_Global_Hardness_ev	4.622
PM7_Global_Softness_ev	0.2163565556036348
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.1555
PM7_Electrophilicity_ev	2.958989614885331
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] heptadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/t19-,21-,22-,23+,24+,25-,26-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,24,25,26,1,2,3,4,5,6,7,34,27,29,30,31,32,33,28,35,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)(34,35)/F:8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,24,25,26,1,2,3,4,5,6,7,34,27,29,30,31,32,33,35,28,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d1;;s2;s3;s4;s5;s6;s26;;s1s24;s7;s25;d28s35s37s38;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;s23;s24;s24;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:-5.9777,7.7618,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-16.2864,19.9983,0;-6.622,8.5266,0;-15.6421,19.2335,0;-7.2663,9.2914,0;-14.9978,18.4688,0;-7.9106,10.0562,0;-14.3535,17.704,0;-8.5549,10.821,0;-13.7093,16.9392,0;-9.1992,11.5857,0;-13.065,16.1744,0;-9.8435,12.3505,0;-12.4207,15.4096,0;-10.4878,13.1153,0;-11.7764,14.6449,0;-11.1321,13.8801,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.9399,7.0522,0;-1.007,4.7578,0;-4.9933,7.9374,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-16.6688,19.6762,0;-15.904,20.3205,0;-16.6086,20.3807,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-15.2597,19.5557,0;-16.0245,18.9114,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-14.6154,18.7909,0;-15.3802,18.1466,0;-8.293,9.734,0;-7.5282,10.3783,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-13.3269,17.2613,0;-14.0916,16.617,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-11.394,14.967,0;-12.1588,14.3227,0;-11.5145,13.5579,0;-10.7497,14.2022,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0277,7.5444,0;-1.0948,5.2501,0;
Duplicates	ChEBI180634_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180634_s0.sdf