CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183165 (98020)

Formula C₃₃H₆₇O₇P

MW 606.86

InChIKey AXTWIJRMOQPSLU-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 36

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 12.23

logP 10.2065

PSA 112.1

MR 175.187

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.69827

PM7_Total_Energy_ev -7207.20778

PM7_Electronic_Energy_ev -77113.01295

PM7_Dipole_Debye 5.22813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 673.98

PM7_COSMO_Volue_cubic_ang 864.95

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 9.827

PM7_Global_Hardness_ev 4.9135

PM7_Global_Softness_ev 0.20352091177368475

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.228375

PM7_Electrophilicity_ev 2.489860817136461

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

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

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

InChI 1/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)/f/h35-36H

InChI_3D 1S/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)/t32-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,22,23,24,19,25,16,26,13,27,10,28,7,29,4,30,31,32,33,1,34,35,36,37,39,40,38,41/E:(35,36,37)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,22,23,24,19,25,16,26,13,27,10,28,7,29,4,30,31,32,33,1,34,36,37,35,39,40,38,41/E:(35,36)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;;;s31s32;d1;;;;s1s33;s30s31;s32;d35s36s37s40;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;s36;s37;/rC:;-6.5,-11.2583,0;15.5885,-7.2679,0;-.5,-.866,0;-6,-10.3923,0;14.7224,-6.7679,0;-1,-1.7321,0;-5.5,-9.5263,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-5,-8.6603,0;12.9904,-5.7679,0;-2,-3.4641,0;-4.5,-7.7942,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-4,-6.9282,0;11.2583,-4.7679,0;-3,-5.1962,0;-3.5,-6.0622,0;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;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;11.5083,-4.3349,0;11.0083,-5.201,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;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 ChEBI183165

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183165.sdf

Formula	C₃₃H₆₇O₇P
MW	606.86
InChIKey	AXTWIJRMOQPSLU-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	36
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	12.23
logP	10.2065
PSA	112.1
MR	175.187
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.69827
PM7_Total_Energy_ev	-7207.20778
PM7_Electronic_Energy_ev	-77113.01295
PM7_Dipole_Debye	5.22813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	673.98
PM7_COSMO_Volue_cubic_ang	864.95
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	9.827
PM7_Global_Hardness_ev	4.9135
PM7_Global_Softness_ev	0.20352091177368475
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.228375
PM7_Electrophilicity_ev	2.489860817136461
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] tetradecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChI	1/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)/f/h35-36H
InChI_3D	1S/C33H67O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-38-30-32(31-39-41(35,36)37)40-33(34)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,35,36,37)/t32-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,22,23,24,19,25,16,26,13,27,10,28,7,29,4,30,31,32,33,1,34,35,36,37,39,40,38,41/E:(35,36,37)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,22,23,24,19,25,16,26,13,27,10,28,7,29,4,30,31,32,33,1,34,36,37,35,39,40,38,41/E:(35,36)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;;;s31s32;d1;;;;s1s33;s30s31;s32;d35s36s37s40;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;s36;s37;/rC:;-6.5,-11.2583,0;15.5885,-7.2679,0;-.5,-.866,0;-6,-10.3923,0;14.7224,-6.7679,0;-1,-1.7321,0;-5.5,-9.5263,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-5,-8.6603,0;12.9904,-5.7679,0;-2,-3.4641,0;-4.5,-7.7942,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-4,-6.9282,0;11.2583,-4.7679,0;-3,-5.1962,0;-3.5,-6.0622,0;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;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;11.5083,-4.3349,0;11.0083,-5.201,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;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	ChEBI183165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183165.sdf