CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187392_s0 (101818)

Formula C₂₈H₅₃O₁₂P

MW 612.69

InChIKey USRBSGCIOAIXMX-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 31

Unbranched_Chain 18

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 2.8

logP 2.6384

PSA 213.25

MR 154.373

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -658.62796

PM7_Total_Energy_ev -7878.58804

PM7_Electronic_Energy_ev -85219.4523

PM7_Dipole_Debye 2.9376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 573.83

PM7_COSMO_Volue_cubic_ang 786.55

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 2.955364513468939

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] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=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/C28H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h10-11,21,23-29,31-35H,2-9,12-20H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C28H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h10-11,21,23-29,31-35H,2-9,12-20H2,1H3,(H,36,37)/b11-10-/t21-,23-,24-,25+,26+,27-,28-/m1/s1

AuxInfo 1/1/N:10,14,18,22,25,24,20,16,12,2,1,11,15,19,23,21,17,13,26,27,28,3,4,5,6,7,8,9,36,29,31,32,33,34,35,30,37,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)(36,37)/F:10,14,18,22,25,24,20,16,12,2,1,11,15,19,23,21,17,13,26,27,28,3,4,5,6,7,8,9,36,29,31,32,33,34,35,37,30,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22s24;;;s26s27;d3;;s4;s5;s6;s7;s8;s28;;s3s26;s9;s27;d30s37s39s40;s1;s2;s4;s5;s6;s7;s8;s9;s10;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;s26;s27;s27;s28;s31;s32;s33;s34;s35;s36;s37;/rC:-11.1321,13.8801,0;-10.7919,14.8204,0;-5.9777,7.7618,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-16.5906,21.7034,0;-10.4878,13.1153,0;-11.4362,15.5852,0;-6.622,8.5266,0;-15.9463,20.9387,0;-9.8435,12.3505,0;-12.0805,16.35,0;-7.2663,9.2914,0;-15.302,20.1739,0;-9.1992,11.5857,0;-12.7248,17.1148,0;-7.9106,10.0562,0;-14.6577,19.4091,0;-8.5549,10.821,0;-13.3691,17.8796,0;-14.0134,18.6443,0;-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;-11.6243,13.7923,0;-10.2997,14.9082,0;-.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;-16.9729,21.3813,0;-16.2082,22.0256,0;-16.9127,22.0858,0;-10.1054,13.4374,0;-10.8702,12.7932,0;-11.8186,15.2631,0;-11.0538,15.9074,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-15.5639,21.2608,0;-16.3286,20.6165,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-12.4629,16.0279,0;-11.6981,16.6721,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-14.9196,20.496,0;-15.6844,19.8517,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-13.1072,16.7926,0;-12.3424,17.4369,0;-8.293,9.734,0;-7.5282,10.3783,0;-14.2753,19.7313,0;-15.0401,19.087,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-13.7515,17.5574,0;-12.9867,18.2017,0;-13.631,18.9665,0;-14.3958,18.3222,0;-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 ChEBI187392_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187392_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187392_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187392_s0.sdf

Formula	C₂₈H₅₃O₁₂P
MW	612.69
InChIKey	USRBSGCIOAIXMX-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	31
Unbranched_Chain	18
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	2.8
logP	2.6384
PSA	213.25
MR	154.373
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-658.62796
PM7_Total_Energy_ev	-7878.58804
PM7_Electronic_Energy_ev	-85219.4523
PM7_Dipole_Debye	2.9376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	573.83
PM7_COSMO_Volue_cubic_ang	786.55
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	2.955364513468939
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] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=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/C28H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h10-11,21,23-29,31-35H,2-9,12-20H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C28H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)38-19-21(29)20-39-41(36,37)40-28-26(34)24(32)23(31)25(33)27(28)35/h10-11,21,23-29,31-35H,2-9,12-20H2,1H3,(H,36,37)/b11-10-/t21-,23-,24-,25+,26+,27-,28-/m1/s1
AuxInfo	1/1/N:10,14,18,22,25,24,20,16,12,2,1,11,15,19,23,21,17,13,26,27,28,3,4,5,6,7,8,9,36,29,31,32,33,34,35,30,37,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)(36,37)/F:10,14,18,22,25,24,20,16,12,2,1,11,15,19,23,21,17,13,26,27,28,3,4,5,6,7,8,9,36,29,31,32,33,34,35,37,30,38,40,39,41/E:(24,25)(26,27)(32,33)(34,35)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22s24;;;s26s27;d3;;s4;s5;s6;s7;s8;s28;;s3s26;s9;s27;d30s37s39s40;s1;s2;s4;s5;s6;s7;s8;s9;s10;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;s26;s27;s27;s28;s31;s32;s33;s34;s35;s36;s37;/rC:-11.1321,13.8801,0;-10.7919,14.8204,0;-5.9777,7.7618,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-16.5906,21.7034,0;-10.4878,13.1153,0;-11.4362,15.5852,0;-6.622,8.5266,0;-15.9463,20.9387,0;-9.8435,12.3505,0;-12.0805,16.35,0;-7.2663,9.2914,0;-15.302,20.1739,0;-9.1992,11.5857,0;-12.7248,17.1148,0;-7.9106,10.0562,0;-14.6577,19.4091,0;-8.5549,10.821,0;-13.3691,17.8796,0;-14.0134,18.6443,0;-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;-11.6243,13.7923,0;-10.2997,14.9082,0;-.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;-16.9729,21.3813,0;-16.2082,22.0256,0;-16.9127,22.0858,0;-10.1054,13.4374,0;-10.8702,12.7932,0;-11.8186,15.2631,0;-11.0538,15.9074,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-15.5639,21.2608,0;-16.3286,20.6165,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-12.4629,16.0279,0;-11.6981,16.6721,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-14.9196,20.496,0;-15.6844,19.8517,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-13.1072,16.7926,0;-12.3424,17.4369,0;-8.293,9.734,0;-7.5282,10.3783,0;-14.2753,19.7313,0;-15.0401,19.087,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-13.7515,17.5574,0;-12.9867,18.2017,0;-13.631,18.9665,0;-14.3958,18.3222,0;-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	ChEBI187392_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187392_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187392_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187392_s0.sdf