CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188333 (102678)

Formula C₃₄H₆₉O₇P

MW 620.89

InChIKey USFQGQAJIJRATN-HQWBRPTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 37

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 12.73

logP 10.5966

PSA 112.1

MR 179.994

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.65628

PM7_Total_Energy_ev -7357.15034

PM7_Electronic_Energy_ev -78623.32013

PM7_Dipole_Debye 3.88085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 705.17

PM7_COSMO_Volue_cubic_ang 879.54

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 9.842

PM7_Global_Hardness_ev 4.921

PM7_Global_Softness_ev 0.203210729526519

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.23025

PM7_Electrophilicity_ev 2.69482828693355

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

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

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

InChI 1/C34H69O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-39-31-33(32-40-42(36,37)38)41-34(35)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,36,37,38)/f/h36-37H

InChI_3D 1S/C34H69O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-39-31-33(32-40-42(36,37)38)41-34(35)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,36,37,38)/t33-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,23,22,24,25,19,26,16,27,13,28,10,29,7,30,4,31,32,33,34,1,35,36,37,38,40,41,39,42/E:(36,37,38)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,23,22,24,25,19,26,16,27,13,28,10,29,7,30,4,31,32,33,34,1,35,37,38,36,40,41,39,42/E:(36,37)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;;;s32s33;d1;;;;s1s34;s31s32;s33;d36s37s38s41;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;s31;s32;s32;s33;s33;s34;s37;s38;/rC:;-7,-12.1244,0;15.5885,-7.2679,0;-.5,-.866,0;-6.5,-11.2583,0;14.7224,-6.7679,0;-1,-1.7321,0;-6,-10.3923,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-5.5,-9.5263,0;12.9904,-5.7679,0;-2,-3.4641,0;-5,-8.6603,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-4.5,-7.7942,0;11.2583,-4.7679,0;-3,-5.1962,0;-4,-6.9282,0;10.3923,-4.2679,0;-3.5,-6.0622,0;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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.933,-.616,0;-.067,-1.116,0;-6.067,-11.5083,0;-6.933,-11.0083,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;13.2404,-5.3349,0;12.7404,-6.201,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;11.5083,-4.3349,0;11.0083,-5.201,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;10.1423,-4.701,0;10.6423,-3.8349,0;-3.933,-5.8122,0;-3.067,-6.3122,0;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 ChEBI188333

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188333.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188333.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188333.sdf

Formula	C₃₄H₆₉O₇P
MW	620.89
InChIKey	USFQGQAJIJRATN-HQWBRPTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	37
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	12.73
logP	10.5966
PSA	112.1
MR	179.994
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.65628
PM7_Total_Energy_ev	-7357.15034
PM7_Electronic_Energy_ev	-78623.32013
PM7_Dipole_Debye	3.88085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	705.17
PM7_COSMO_Volue_cubic_ang	879.54
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	9.842
PM7_Global_Hardness_ev	4.921
PM7_Global_Softness_ev	0.203210729526519
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.23025
PM7_Electrophilicity_ev	2.69482828693355
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] pentadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChI	1/C34H69O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-39-31-33(32-40-42(36,37)38)41-34(35)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,36,37,38)/f/h36-37H
InChI_3D	1S/C34H69O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-39-31-33(32-40-42(36,37)38)41-34(35)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,36,37,38)/t33-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,23,22,24,25,19,26,16,27,13,28,10,29,7,30,4,31,32,33,34,1,35,36,37,38,40,41,39,42/E:(36,37,38)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,23,22,24,25,19,26,16,27,13,28,10,29,7,30,4,31,32,33,34,1,35,37,38,36,40,41,39,42/E:(36,37)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;;;s32s33;d1;;;;s1s34;s31s32;s33;d36s37s38s41;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;s31;s32;s32;s33;s33;s34;s37;s38;/rC:;-7,-12.1244,0;15.5885,-7.2679,0;-.5,-.866,0;-6.5,-11.2583,0;14.7224,-6.7679,0;-1,-1.7321,0;-6,-10.3923,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-5.5,-9.5263,0;12.9904,-5.7679,0;-2,-3.4641,0;-5,-8.6603,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-4.5,-7.7942,0;11.2583,-4.7679,0;-3,-5.1962,0;-4,-6.9282,0;10.3923,-4.2679,0;-3.5,-6.0622,0;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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.933,-.616,0;-.067,-1.116,0;-6.067,-11.5083,0;-6.933,-11.0083,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;13.2404,-5.3349,0;12.7404,-6.201,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;11.5083,-4.3349,0;11.0083,-5.201,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;10.1423,-4.701,0;10.6423,-3.8349,0;-3.933,-5.8122,0;-3.067,-6.3122,0;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	ChEBI188333
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188333.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188333.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188333.sdf