CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187557 (101972)

Formula C₃₁H₆₃O₇P

MW 578.81

InChIKey XKILFGZWURXBMZ-UBXIPSODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 34

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 11.25

logP 9.4263

PSA 112.1

MR 165.573

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.11689

PM7_Total_Energy_ev -6907.14465

PM7_Electronic_Energy_ev -68385.47684

PM7_Dipole_Debye 4.43054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 673.17

PM7_COSMO_Volue_cubic_ang 805.49

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.7854757518218207

OPENEYE_Name [(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] dodecanoate

SMILES C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O

InChI 1/C31H63O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-36-28-30(29-37-39(33,34)35)38-31(32)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,33,34,35)/f/h33-34H

InChI_3D 1S/C31H63O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-36-28-30(29-37-39(33,34)35)38-31(32)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,33,34,35)/t30-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,19,20,21,22,23,16,24,13,25,10,26,7,27,4,28,29,30,31,1,32,33,34,35,37,38,36,39/E:(33,34,35)/F:3,2,6,5,9,8,12,11,15,14,18,17,19,20,21,22,23,16,24,13,25,10,26,7,27,4,28,29,30,31,1,32,34,35,33,37,38,36,39/E:(33,34)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;;s29s30;d1;;;;s1s31;s28s29;s30;d33s34s35s38;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;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:;-5.5,-9.5263,0;15.5885,-7.2679,0;-.5,-.866,0;-5,-8.6603,0;14.7224,-6.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;12.9904,-5.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-3.4641,3.7321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,.866,0;1.7321,.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.5083,-4.3349,0;11.0083,-5.201,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-2.3481,4.5311,0;-2.8481,1.933,0;

Duplicates ChEBI187557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187557.sdf

Formula	C₃₁H₆₃O₇P
MW	578.81
InChIKey	XKILFGZWURXBMZ-UBXIPSODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	34
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	11.25
logP	9.4263
PSA	112.1
MR	165.573
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.11689
PM7_Total_Energy_ev	-6907.14465
PM7_Electronic_Energy_ev	-68385.47684
PM7_Dipole_Debye	4.43054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	673.17
PM7_COSMO_Volue_cubic_ang	805.49
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.7854757518218207
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C31H63O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-36-28-30(29-37-39(33,34)35)38-31(32)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,33,34,35)/f/h33-34H
InChI_3D	1S/C31H63O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-36-28-30(29-37-39(33,34)35)38-31(32)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,33,34,35)/t30-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,19,20,21,22,23,16,24,13,25,10,26,7,27,4,28,29,30,31,1,32,33,34,35,37,38,36,39/E:(33,34,35)/F:3,2,6,5,9,8,12,11,15,14,18,17,19,20,21,22,23,16,24,13,25,10,26,7,27,4,28,29,30,31,1,32,34,35,33,37,38,36,39/E:(33,34)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;;s29s30;d1;;;;s1s31;s28s29;s30;d33s34s35s38;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;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:;-5.5,-9.5263,0;15.5885,-7.2679,0;-.5,-.866,0;-5,-8.6603,0;14.7224,-6.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;12.9904,-5.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-3.4641,3.7321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,.866,0;1.7321,.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.5083,-4.3349,0;11.0083,-5.201,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-2.3481,4.5311,0;-2.8481,1.933,0;
Duplicates	ChEBI187557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187557.sdf