CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192332_s0 (105969)

Formula C₃₈H₇₆NO₇P

MW 689.99

InChIKey JCYQQPUPIWZLSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.77

logP 11.0606

PSA 101.1

MR 201.046

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.52847

PM7_Total_Energy_ev -8126.34139

PM7_Electronic_Energy_ev -92099.22227

PM7_Dipole_Debye 19.13366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 760.59

PM7_COSMO_Volue_cubic_ang 980.41

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 2.870378451296426

OPENEYE_Name [(2~{S})-2-[(~{Z})-hexadec-1-enoxy]-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=COC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCC

InChI 1/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3

InChI_3D 1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/p+1/b33-30-/t37-/m0/s1

AuxInfo 1/0/N:5,4,6,7,8,12,11,16,15,20,19,24,23,28,27,32,31,33,29,25,30,21,26,17,22,13,18,9,14,1,10,34,2,35,36,37,38,3,39,41,40,42,43,44,45,46,47/E:(3,4,5)(41,42)/CRV:39+1,41-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28;s29s32;;s34;;;s36s37;s6s7s8s34;;d3;;s2s38;s3s36;s35;s37;s40d42s45s46;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s34;s35;s35;s36;s36;s37;s37;s38;/rC:;-.5,-.866,0;-.2679,-3.7321,0;10.9904,-10.232,0;-7,12.1244,0;-8.9282,2.2679,0;-8.5622,.9019,0;-7.5622,2.634,0;-.5,.866,0;.5981,-4.2321,0;10.1244,-9.732,0;-6.5,11.2583,0;-1,1.7321,0;1.4641,-4.7321,0;9.2583,-9.232,0;-6,10.3923,0;-1.5,2.5981,0;2.3301,-5.2321,0;8.3923,-8.732,0;-5.5,9.5263,0;-2,3.4641,0;3.1962,-5.7321,0;7.5263,-8.232,0;-5,8.6603,0;-2.5,4.3301,0;4.0622,-6.232,0;6.6603,-7.732,0;-4.5,7.7942,0;-3,5.1962,0;4.9282,-6.732,0;5.7942,-7.232,0;-4,6.9282,0;-3.5,6.0622,0;-7.1962,1.2679,0;-6.3301,.7679,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-8.0622,1.7679,0;-4.0981,.634,0;-1.134,-4.2321,0;-5.0981,-1.0981,0;-1.5,-.866,0;-.2679,-2.7321,0;-5.4641,.2679,0;-3.7321,-.7321,0;-4.5981,-.2321,0;.5,0,0;-.25,-1.299,0;10.7404,-10.6651,0;11.2404,-9.799,0;11.4234,-10.482,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-9.1782,1.8349,0;-8.6782,2.701,0;-9.3612,2.5179,0;-8.9952,1.1519,0;-8.1292,.6519,0;-8.8122,.4689,0;-7.1292,2.384,0;-7.9952,2.884,0;-7.3122,3.067,0;-.933,.616,0;-.067,1.116,0;.3481,-4.6651,0;.8481,-3.799,0;10.3744,-9.299,0;9.8744,-10.1651,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;1.2141,-5.1651,0;1.7141,-4.299,0;9.5083,-8.799,0;9.0083,-9.6651,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;2.0801,-5.6651,0;2.5801,-4.799,0;8.6423,-8.299,0;8.1423,-9.1651,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;2.9462,-6.1651,0;3.4462,-5.299,0;7.7763,-7.799,0;7.2763,-8.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;3.8122,-6.6651,0;4.3122,-5.799,0;6.9103,-7.299,0;6.4103,-8.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;4.6782,-7.1651,0;5.1782,-6.299,0;6.0442,-6.799,0;5.5442,-7.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-6.9462,1.701,0;-7.4462,.8349,0;-6.5801,.3349,0;-6.0801,1.201,0;-1.384,-2.6651,0;-.884,-1.799,0;-2.616,-.799,0;-3.116,-1.6651,0;-2.25,-2.1651,0;

Duplicates ChEBI192332_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192332_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192332_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192332_s0.sdf

Formula	C₃₈H₇₆NO₇P
MW	689.99
InChIKey	JCYQQPUPIWZLSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.77
logP	11.0606
PSA	101.1
MR	201.046
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.52847
PM7_Total_Energy_ev	-8126.34139
PM7_Electronic_Energy_ev	-92099.22227
PM7_Dipole_Debye	19.13366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	760.59
PM7_COSMO_Volue_cubic_ang	980.41
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	2.870378451296426
OPENEYE_Name	[(2~{S})-2-[(~{Z})-hexadec-1-enoxy]-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=COC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCC
InChI	1/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3
InChI_3D	1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/p+1/b33-30-/t37-/m0/s1
AuxInfo	1/0/N:5,4,6,7,8,12,11,16,15,20,19,24,23,28,27,32,31,33,29,25,30,21,26,17,22,13,18,9,14,1,10,34,2,35,36,37,38,3,39,41,40,42,43,44,45,46,47/E:(3,4,5)(41,42)/CRV:39+1,41-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28;s29s32;;s34;;;s36s37;s6s7s8s34;;d3;;s2s38;s3s36;s35;s37;s40d42s45s46;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s34;s35;s35;s36;s36;s37;s37;s38;/rC:;-.5,-.866,0;-.2679,-3.7321,0;10.9904,-10.232,0;-7,12.1244,0;-8.9282,2.2679,0;-8.5622,.9019,0;-7.5622,2.634,0;-.5,.866,0;.5981,-4.2321,0;10.1244,-9.732,0;-6.5,11.2583,0;-1,1.7321,0;1.4641,-4.7321,0;9.2583,-9.232,0;-6,10.3923,0;-1.5,2.5981,0;2.3301,-5.2321,0;8.3923,-8.732,0;-5.5,9.5263,0;-2,3.4641,0;3.1962,-5.7321,0;7.5263,-8.232,0;-5,8.6603,0;-2.5,4.3301,0;4.0622,-6.232,0;6.6603,-7.732,0;-4.5,7.7942,0;-3,5.1962,0;4.9282,-6.732,0;5.7942,-7.232,0;-4,6.9282,0;-3.5,6.0622,0;-7.1962,1.2679,0;-6.3301,.7679,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-8.0622,1.7679,0;-4.0981,.634,0;-1.134,-4.2321,0;-5.0981,-1.0981,0;-1.5,-.866,0;-.2679,-2.7321,0;-5.4641,.2679,0;-3.7321,-.7321,0;-4.5981,-.2321,0;.5,0,0;-.25,-1.299,0;10.7404,-10.6651,0;11.2404,-9.799,0;11.4234,-10.482,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-9.1782,1.8349,0;-8.6782,2.701,0;-9.3612,2.5179,0;-8.9952,1.1519,0;-8.1292,.6519,0;-8.8122,.4689,0;-7.1292,2.384,0;-7.9952,2.884,0;-7.3122,3.067,0;-.933,.616,0;-.067,1.116,0;.3481,-4.6651,0;.8481,-3.799,0;10.3744,-9.299,0;9.8744,-10.1651,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;1.2141,-5.1651,0;1.7141,-4.299,0;9.5083,-8.799,0;9.0083,-9.6651,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;2.0801,-5.6651,0;2.5801,-4.799,0;8.6423,-8.299,0;8.1423,-9.1651,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;2.9462,-6.1651,0;3.4462,-5.299,0;7.7763,-7.799,0;7.2763,-8.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;3.8122,-6.6651,0;4.3122,-5.799,0;6.9103,-7.299,0;6.4103,-8.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;4.6782,-7.1651,0;5.1782,-6.299,0;6.0442,-6.799,0;5.5442,-7.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-6.9462,1.701,0;-7.4462,.8349,0;-6.5801,.3349,0;-6.0801,1.201,0;-1.384,-2.6651,0;-.884,-1.799,0;-2.616,-.799,0;-3.116,-1.6651,0;-2.25,-2.1651,0;
Duplicates	ChEBI192332_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192332_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192332_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192332_s0.sdf