CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179088_s0 (95134)

Formula C₃₉H₇₄NO₈P

MW 715.99

InChIKey VYIZOJIGQOJWGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.54

logP 10.4057

PSA 118.17

MR 205.579

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.52798

PM7_Total_Energy_ev -8517.31757

PM7_Electronic_Energy_ev -106350.07906

PM7_Dipole_Debye 15.49015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 715.82

PM7_COSMO_Volue_cubic_ang 1032.4

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 2.6294707070038394

OPENEYE_Name [(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,37H,6-13,15,17-18,21-36H2,1-5H3

InChI_3D 1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,37H,6-13,15,17-18,21-36H2,1-5H3/p+1/b16-14-,20-19-/t37-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,31,3,33,1,34,12,2,4,14,20,32,25,30,29,26,27,21,22,15,16,35,36,37,38,39,5,6,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s27;s26;s28;s30;s31;s32s33;;s35;;;s37s38;s9s10s11s35;;d5;d6;;s5s37;s6s39;s36;s38;s41d44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.2679,12.3923,0;-4.5,9.5263,0;2,-5.1962,0;6.1244,18.3923,0;-11.8301,10.4904,0;-10.4641,10.1244,0;-12.1962,9.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-3.4019,12.8923,0;-4,8.6603,0;1.5,-4.3301,0;5.2583,17.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-2.5359,13.3923,0;-3.5,7.7942,0;1,-3.4641,0;4.3923,17.3923,0;-2,5.1962,0;-1.6699,13.8923,0;-3,6.9282,0;3.5263,16.8923,0;-2.5,6.0622,0;-.8038,14.3923,0;2.6603,16.3923,0;.0622,14.8923,0;1.7942,15.8923,0;.9282,15.3923,0;-10.8301,8.7583,0;-10.3301,7.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-11.3301,9.6244,0;-8.0981,8.0263,0;-5.134,12.8923,0;-4,10.3923,0;-9.0981,9.7583,0;-4.2679,11.3923,0;-5.5,9.5263,0;-9.4641,8.3923,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;6.3744,17.9593,0;5.8744,18.8253,0;6.5574,18.6423,0;-12.2631,10.2404,0;-11.3971,10.7404,0;-12.0801,10.9234,0;-10.7141,10.5574,0;-10.2141,9.6913,0;-10.0311,10.3744,0;-11.9462,8.6913,0;-12.4462,9.5574,0;-12.6292,8.8744,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.6519,13.3253,0;-3.1519,12.4593,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;5.0083,18.3253,0;5.5083,17.4593,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.7859,13.8253,0;-2.2859,12.9593,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;4.1423,17.8253,0;4.6423,16.9593,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.9199,14.3253,0;-1.4199,13.4593,0;-2.567,7.1782,0;-3.433,6.6782,0;3.2763,17.3253,0;3.7763,16.4593,0;-2.933,5.8122,0;-2.067,6.3122,0;-1.0538,14.8253,0;-.5538,13.9593,0;2.4103,16.8253,0;2.9103,15.9593,0;.3122,14.4593,0;-.1878,15.3253,0;1.5442,16.3253,0;2.0442,15.4593,0;1.1782,14.9593,0;.6782,15.8253,0;-11.2631,8.5083,0;-10.3971,9.0083,0;-10.0801,7.4593,0;-10.7631,7.6423,0;-5.384,11.3253,0;-4.884,10.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-6.25,10.8253,0;

Duplicates ChEBI179088_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179088_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179088_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179088_s0.sdf

Formula	C₃₉H₇₄NO₈P
MW	715.99
InChIKey	VYIZOJIGQOJWGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.54
logP	10.4057
PSA	118.17
MR	205.579
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.52798
PM7_Total_Energy_ev	-8517.31757
PM7_Electronic_Energy_ev	-106350.07906
PM7_Dipole_Debye	15.49015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	715.82
PM7_COSMO_Volue_cubic_ang	1032.4
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	2.6294707070038394
OPENEYE_Name	[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,37H,6-13,15,17-18,21-36H2,1-5H3
InChI_3D	1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h14,16,19-20,37H,6-13,15,17-18,21-36H2,1-5H3/p+1/b16-14-,20-19-/t37-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,31,3,33,1,34,12,2,4,14,20,32,25,30,29,26,27,21,22,15,16,35,36,37,38,39,5,6,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s27;s26;s28;s30;s31;s32s33;;s35;;;s37s38;s9s10s11s35;;d5;d6;;s5s37;s6s39;s36;s38;s41d44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.2679,12.3923,0;-4.5,9.5263,0;2,-5.1962,0;6.1244,18.3923,0;-11.8301,10.4904,0;-10.4641,10.1244,0;-12.1962,9.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-3.4019,12.8923,0;-4,8.6603,0;1.5,-4.3301,0;5.2583,17.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-2.5359,13.3923,0;-3.5,7.7942,0;1,-3.4641,0;4.3923,17.3923,0;-2,5.1962,0;-1.6699,13.8923,0;-3,6.9282,0;3.5263,16.8923,0;-2.5,6.0622,0;-.8038,14.3923,0;2.6603,16.3923,0;.0622,14.8923,0;1.7942,15.8923,0;.9282,15.3923,0;-10.8301,8.7583,0;-10.3301,7.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-11.3301,9.6244,0;-8.0981,8.0263,0;-5.134,12.8923,0;-4,10.3923,0;-9.0981,9.7583,0;-4.2679,11.3923,0;-5.5,9.5263,0;-9.4641,8.3923,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;6.3744,17.9593,0;5.8744,18.8253,0;6.5574,18.6423,0;-12.2631,10.2404,0;-11.3971,10.7404,0;-12.0801,10.9234,0;-10.7141,10.5574,0;-10.2141,9.6913,0;-10.0311,10.3744,0;-11.9462,8.6913,0;-12.4462,9.5574,0;-12.6292,8.8744,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.6519,13.3253,0;-3.1519,12.4593,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;5.0083,18.3253,0;5.5083,17.4593,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.7859,13.8253,0;-2.2859,12.9593,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;4.1423,17.8253,0;4.6423,16.9593,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.9199,14.3253,0;-1.4199,13.4593,0;-2.567,7.1782,0;-3.433,6.6782,0;3.2763,17.3253,0;3.7763,16.4593,0;-2.933,5.8122,0;-2.067,6.3122,0;-1.0538,14.8253,0;-.5538,13.9593,0;2.4103,16.8253,0;2.9103,15.9593,0;.3122,14.4593,0;-.1878,15.3253,0;1.5442,16.3253,0;2.0442,15.4593,0;1.1782,14.9593,0;.6782,15.8253,0;-11.2631,8.5083,0;-10.3971,9.0083,0;-10.0801,7.4593,0;-10.7631,7.6423,0;-5.384,11.3253,0;-4.884,10.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-6.25,10.8253,0;
Duplicates	ChEBI179088_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179088_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179088_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179088_s0.sdf