CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190369_s0 (104431)

Formula C₂₈H₅₇O₇P

MW 536.73

InChIKey SNRYVUFKJWZTSR-WUSLAWIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 31

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.37

logP 7.8479

PSA 123.1

MR 151.229

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.27486

PM7_Total_Energy_ev -6457.74562

PM7_Electronic_Energy_ev -52017.38987

PM7_Dipole_Debye 4.3395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 670.61

PM7_COSMO_Volue_cubic_ang 719.4

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 2.617377030869212

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (22~{R})-22-methyltetracosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC(C)CC)OCC(COP(=O)(O)O)O

Canonical_SMILES CC[C@H](CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O)C

InChI 1/C28H57O7P/c1-3-26(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28(30)34-24-27(29)25-35-36(31,32)33/h26-27,29H,3-25H2,1-2H3,(H2,31,32,33)/f/h31-32H

InChI_3D 1S/C28H57O7P/c1-3-26(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28(30)34-24-27(29)25-35-36(31,32)33/h26-27,29H,3-25H2,1-2H3,(H2,31,32,33)/t26-,27+/m1/s1

AuxInfo 1/1/N:2,3,5,15,14,16,13,17,12,18,11,19,10,20,9,21,8,22,7,23,6,24,4,25,26,27,28,1,31,29,30,32,33,34,35,36/E:(31,32,33)/F:2,3,5,15,14,16,13,17,12,18,11,19,10,20,9,21,8,22,7,23,6,24,4,25,26,27,28,1,31,29,32,33,30,34,35,36/E:(31,32)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;s3s5s24;s25s26;d1;;s28;;;s1s25;s26;d30s32s33s35;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s26;s27;s28;s31;s32;s33;/rC:;-17.3564,1.9378,0;-15.1244,1.8038,0;-.5,-.866,0;-16.4904,1.4378,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4.366,-5.5622,0;-5.2321,-5.0622,0;-6.0981,-4.5622,0;-6.9641,-4.0622,0;-7.8301,-3.5622,0;-8.6962,-3.0622,0;-9.5622,-2.5622,0;-10.4282,-2.0622,0;-11.2942,-1.5622,0;-12.1603,-1.0622,0;-13.0263,-.5622,0;-13.8923,-.0622,0;-14.7583,.4378,0;0,1.7321,0;1,3.4641,0;-15.6244,.9378,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-17.1064,2.3708,0;-17.6064,1.5048,0;-17.7894,2.1878,0;-14.6913,1.5538,0;-15.5574,2.0538,0;-14.8744,2.2369,0;-.067,-1.116,0;-.933,-.616,0;-16.7404,1.0048,0;-16.2404,1.8708,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-10.1782,-1.6292,0;-10.6782,-2.4952,0;-11.0442,-1.1292,0;-11.5442,-1.9952,0;-11.9103,-.6292,0;-12.4103,-1.4952,0;-12.7763,-.1292,0;-13.2763,-.9952,0;-13.6423,.3708,0;-14.1423,-.4952,0;-14.5083,.8708,0;-15.0083,.0048,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-15.8744,.5048,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI190369_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190369_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190369_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190369_s0.sdf

Formula	C₂₈H₅₇O₇P
MW	536.73
InChIKey	SNRYVUFKJWZTSR-WUSLAWIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	31
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.37
logP	7.8479
PSA	123.1
MR	151.229
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.27486
PM7_Total_Energy_ev	-6457.74562
PM7_Electronic_Energy_ev	-52017.38987
PM7_Dipole_Debye	4.3395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	670.61
PM7_COSMO_Volue_cubic_ang	719.4
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	2.617377030869212
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (22~{R})-22-methyltetracosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC(C)CC)OCC(COP(=O)(O)O)O
Canonical_SMILES	CC[C@H](CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O)C
InChI	1/C28H57O7P/c1-3-26(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28(30)34-24-27(29)25-35-36(31,32)33/h26-27,29H,3-25H2,1-2H3,(H2,31,32,33)/f/h31-32H
InChI_3D	1S/C28H57O7P/c1-3-26(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28(30)34-24-27(29)25-35-36(31,32)33/h26-27,29H,3-25H2,1-2H3,(H2,31,32,33)/t26-,27+/m1/s1
AuxInfo	1/1/N:2,3,5,15,14,16,13,17,12,18,11,19,10,20,9,21,8,22,7,23,6,24,4,25,26,27,28,1,31,29,30,32,33,34,35,36/E:(31,32,33)/F:2,3,5,15,14,16,13,17,12,18,11,19,10,20,9,21,8,22,7,23,6,24,4,25,26,27,28,1,31,29,32,33,30,34,35,36/E:(31,32)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;s3s5s24;s25s26;d1;;s28;;;s1s25;s26;d30s32s33s35;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s26;s27;s28;s31;s32;s33;/rC:;-17.3564,1.9378,0;-15.1244,1.8038,0;-.5,-.866,0;-16.4904,1.4378,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4.366,-5.5622,0;-5.2321,-5.0622,0;-6.0981,-4.5622,0;-6.9641,-4.0622,0;-7.8301,-3.5622,0;-8.6962,-3.0622,0;-9.5622,-2.5622,0;-10.4282,-2.0622,0;-11.2942,-1.5622,0;-12.1603,-1.0622,0;-13.0263,-.5622,0;-13.8923,-.0622,0;-14.7583,.4378,0;0,1.7321,0;1,3.4641,0;-15.6244,.9378,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-17.1064,2.3708,0;-17.6064,1.5048,0;-17.7894,2.1878,0;-14.6913,1.5538,0;-15.5574,2.0538,0;-14.8744,2.2369,0;-.067,-1.116,0;-.933,-.616,0;-16.7404,1.0048,0;-16.2404,1.8708,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-10.1782,-1.6292,0;-10.6782,-2.4952,0;-11.0442,-1.1292,0;-11.5442,-1.9952,0;-11.9103,-.6292,0;-12.4103,-1.4952,0;-12.7763,-.1292,0;-13.2763,-.9952,0;-13.6423,.3708,0;-14.1423,-.4952,0;-14.5083,.8708,0;-15.0083,.0048,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-15.8744,.5048,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI190369_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190369_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190369_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190369_s0.sdf