CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180661_s0 (96460)

Formula C₄₀H₈₀NO₆P

MW 702.05

InChIKey VKQPPRFFLYKMPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 39

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 12.75

logP 12.4378

PSA 84.03

MR 209.986

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.65588

PM7_Total_Energy_ev -8129.91333

PM7_Electronic_Energy_ev -101564.61971

PM7_Dipole_Debye 15.43909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.04

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 721.29

PM7_COSMO_Volue_cubic_ang 1030.29

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.04

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 2.5175807537012114

OPENEYE_Name [(2~{R})-2,3-bis[(~{Z})-hexadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC

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

InChI 1/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3

InChI_3D 1S/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3/p+1/b35-32-,36-33-/t40-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,12,13,16,17,20,21,24,25,28,29,32,33,34,35,30,31,26,27,22,23,18,19,14,15,10,11,1,2,36,3,4,37,38,39,40,41,42,43,44,45,46,47,48/E:(3,4,5)(42,43)/CRV:41+1,42-1/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31s33;;s36;;;s38s39;s7s8s9s36;;;s3s38;s4s40;s37;s39;s42d43s46s47;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s38;s39;s39;s40;/rC:;1.134,-4.2321,0;-.5,-.866,0;1.134,-3.2321,0;-7,12.1244,0;13.2583,-11.2321,0;10,-1.7321,0;9,-2.7321,0;9,-.7321,0;-.5,.866,0;2,-4.7321,0;-6.5,11.2583,0;12.3923,-10.7321,0;-1,1.7321,0;2.866,-5.2321,0;-6,10.3923,0;11.5263,-10.2321,0;-1.5,2.5981,0;3.732,-5.7321,0;-5.5,9.5263,0;10.6602,-9.7321,0;-2,3.4641,0;4.5981,-6.2321,0;-5,8.6603,0;9.7942,-9.2321,0;-2.5,4.3301,0;5.4641,-6.7321,0;-4.5,7.7942,0;8.9282,-8.7321,0;-3,5.1962,0;6.3301,-7.2321,0;-4,6.9282,0;8.0622,-8.2321,0;-3.5,6.0622,0;7.1961,-7.7321,0;8,-1.7321,0;7,-1.7321,0;1,-1.7321,0;3,-1.7321,0;2,-1.7321,0;9,-1.7321,0;5,-2.7321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;6,-1.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;.701,-4.4821,0;-1,-.866,0;.701,-2.9821,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;13.5083,-10.799,0;13.0083,-11.6651,0;13.6913,-11.4821,0;10,-1.2321,0;10,-2.2321,0;10.5,-1.7321,0;9.5,-2.7321,0;8.5,-2.7321,0;9,-3.2321,0;8.5,-.7321,0;9.5,-.7321,0;9,-.2321,0;-.933,.616,0;-.067,1.116,0;2.25,-4.299,0;1.75,-5.1651,0;-6.067,11.5083,0;-6.933,11.0083,0;12.1423,-11.1651,0;12.6423,-10.299,0;-1.433,1.4821,0;-.567,1.9821,0;3.116,-4.799,0;2.616,-5.6651,0;-5.567,10.6423,0;-6.433,10.1423,0;11.2763,-10.6651,0;11.7763,-9.799,0;-1.933,2.3481,0;-1.067,2.8481,0;3.9821,-5.299,0;3.482,-6.1651,0;-5.067,9.7763,0;-5.933,9.2763,0;10.4102,-10.1651,0;10.9102,-9.299,0;-2.433,3.2141,0;-1.567,3.7141,0;4.8481,-5.799,0;4.3481,-6.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;9.5442,-9.6651,0;10.0442,-8.799,0;-2.933,4.0801,0;-2.067,4.5801,0;5.7141,-6.299,0;5.2141,-7.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;8.6782,-9.1651,0;9.1782,-8.299,0;-3.433,4.9462,0;-2.567,5.4462,0;6.5801,-6.799,0;6.0801,-7.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;7.8122,-8.6651,0;8.3122,-7.799,0;-3.933,5.8122,0;-3.067,6.3122,0;7.4462,-7.299,0;6.9461,-8.1651,0;8,-1.2321,0;8,-2.2321,0;7,-1.2321,0;7,-2.2321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;2,-1.2321,0;

Duplicates ChEBI180661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180661_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180661_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180661_s0.sdf

Formula	C₄₀H₈₀NO₆P
MW	702.05
InChIKey	VKQPPRFFLYKMPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	39
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	12.75
logP	12.4378
PSA	84.03
MR	209.986
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.65588
PM7_Total_Energy_ev	-8129.91333
PM7_Electronic_Energy_ev	-101564.61971
PM7_Dipole_Debye	15.43909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.04
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	721.29
PM7_COSMO_Volue_cubic_ang	1030.29
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.04
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	2.5175807537012114
OPENEYE_Name	[(2~{R})-2,3-bis[(~{Z})-hexadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O/C=CCCCCCCCCCCCCCC
InChI	1/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3
InChI_3D	1S/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3/p+1/b35-32-,36-33-/t40-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,12,13,16,17,20,21,24,25,28,29,32,33,34,35,30,31,26,27,22,23,18,19,14,15,10,11,1,2,36,3,4,37,38,39,40,41,42,43,44,45,46,47,48/E:(3,4,5)(42,43)/CRV:41+1,42-1/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31s33;;s36;;;s38s39;s7s8s9s36;;;s3s38;s4s40;s37;s39;s42d43s46s47;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s38;s39;s39;s40;/rC:;1.134,-4.2321,0;-.5,-.866,0;1.134,-3.2321,0;-7,12.1244,0;13.2583,-11.2321,0;10,-1.7321,0;9,-2.7321,0;9,-.7321,0;-.5,.866,0;2,-4.7321,0;-6.5,11.2583,0;12.3923,-10.7321,0;-1,1.7321,0;2.866,-5.2321,0;-6,10.3923,0;11.5263,-10.2321,0;-1.5,2.5981,0;3.732,-5.7321,0;-5.5,9.5263,0;10.6602,-9.7321,0;-2,3.4641,0;4.5981,-6.2321,0;-5,8.6603,0;9.7942,-9.2321,0;-2.5,4.3301,0;5.4641,-6.7321,0;-4.5,7.7942,0;8.9282,-8.7321,0;-3,5.1962,0;6.3301,-7.2321,0;-4,6.9282,0;8.0622,-8.2321,0;-3.5,6.0622,0;7.1961,-7.7321,0;8,-1.7321,0;7,-1.7321,0;1,-1.7321,0;3,-1.7321,0;2,-1.7321,0;9,-1.7321,0;5,-2.7321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;6,-1.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;.701,-4.4821,0;-1,-.866,0;.701,-2.9821,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;13.5083,-10.799,0;13.0083,-11.6651,0;13.6913,-11.4821,0;10,-1.2321,0;10,-2.2321,0;10.5,-1.7321,0;9.5,-2.7321,0;8.5,-2.7321,0;9,-3.2321,0;8.5,-.7321,0;9.5,-.7321,0;9,-.2321,0;-.933,.616,0;-.067,1.116,0;2.25,-4.299,0;1.75,-5.1651,0;-6.067,11.5083,0;-6.933,11.0083,0;12.1423,-11.1651,0;12.6423,-10.299,0;-1.433,1.4821,0;-.567,1.9821,0;3.116,-4.799,0;2.616,-5.6651,0;-5.567,10.6423,0;-6.433,10.1423,0;11.2763,-10.6651,0;11.7763,-9.799,0;-1.933,2.3481,0;-1.067,2.8481,0;3.9821,-5.299,0;3.482,-6.1651,0;-5.067,9.7763,0;-5.933,9.2763,0;10.4102,-10.1651,0;10.9102,-9.299,0;-2.433,3.2141,0;-1.567,3.7141,0;4.8481,-5.799,0;4.3481,-6.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;9.5442,-9.6651,0;10.0442,-8.799,0;-2.933,4.0801,0;-2.067,4.5801,0;5.7141,-6.299,0;5.2141,-7.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;8.6782,-9.1651,0;9.1782,-8.299,0;-3.433,4.9462,0;-2.567,5.4462,0;6.5801,-6.799,0;6.0801,-7.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;7.8122,-8.6651,0;8.3122,-7.799,0;-3.933,5.8122,0;-3.067,6.3122,0;7.4462,-7.299,0;6.9461,-8.1651,0;8,-1.2321,0;8,-2.2321,0;7,-1.2321,0;7,-2.2321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;2,-1.2321,0;
Duplicates	ChEBI180661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180661_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180661_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180661_s0.sdf