CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178451_s0 (94583)

Formula C₄₂H₈₂NO₈P

MW 760.09

InChIKey DKIULVMMIRHYHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

Unbranched_Chain 16

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 12.68

logP 11.8

PSA 118.17

MR 220.474

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.48644

PM7_Total_Energy_ev -8995.10066

PM7_Electronic_Energy_ev -114411.96849

PM7_Dipole_Debye 17.75572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 798.83

PM7_COSMO_Volue_cubic_ang 1071.6

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 2.538765608034745

OPENEYE_Name [(2~{R})-3-heptadecanoyloxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,40H,6-18,20,22-39H2,1-5H3

InChI_3D 1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,40H,6-18,20,22-39H2,1-5H3/p+1/b21-19-/t40-/m1/s1

AuxInfo 1/0/N:6,5,7,8,9,15,14,21,20,27,26,30,22,32,16,34,10,36,1,37,2,35,11,33,17,31,23,29,28,24,25,18,19,12,13,38,39,40,41,42,3,4,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s7s8s9s38;;d3;d4;;s3s40;s4s42;s39;s41;s44d47s50s51;s1;s2;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;s40;s41;s41;s42;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-3.5,6.0622,0;-10.866,16.768,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-3,5.1962,0;-10.866,15.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2.5,4.3301,0;-10.866,14.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-2,3.4641,0;-10.866,13.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,12.768,0;-10.866,5.768,0;-10.866,11.768,0;-10.866,6.768,0;-10.866,10.768,0;-10.866,7.768,0;-10.866,9.768,0;-10.866,8.768,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-11.732,.268,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-11.366,16.768,0;-10.366,16.768,0;-10.866,17.268,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-10.366,15.768,0;-11.366,15.768,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-10.366,14.768,0;-11.366,14.768,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-10.366,13.768,0;-11.366,13.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,8.768,0;-10.366,8.768,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;

Duplicates ChEBI178451_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178451_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178451_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178451_s0.sdf

Formula	C₄₂H₈₂NO₈P
MW	760.09
InChIKey	DKIULVMMIRHYHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
Unbranched_Chain	16
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	12.68
logP	11.8
PSA	118.17
MR	220.474
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.48644
PM7_Total_Energy_ev	-8995.10066
PM7_Electronic_Energy_ev	-114411.96849
PM7_Dipole_Debye	17.75572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	798.83
PM7_COSMO_Volue_cubic_ang	1071.6
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	2.538765608034745
OPENEYE_Name	[(2~{R})-3-heptadecanoyloxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,40H,6-18,20,22-39H2,1-5H3
InChI_3D	1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,40H,6-18,20,22-39H2,1-5H3/p+1/b21-19-/t40-/m1/s1
AuxInfo	1/0/N:6,5,7,8,9,15,14,21,20,27,26,30,22,32,16,34,10,36,1,37,2,35,11,33,17,31,23,29,28,24,25,18,19,12,13,38,39,40,41,42,3,4,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s7s8s9s38;;d3;d4;;s3s40;s4s42;s39;s41;s44d47s50s51;s1;s2;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;s40;s41;s41;s42;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-3.5,6.0622,0;-10.866,16.768,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-3,5.1962,0;-10.866,15.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2.5,4.3301,0;-10.866,14.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-2,3.4641,0;-10.866,13.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,12.768,0;-10.866,5.768,0;-10.866,11.768,0;-10.866,6.768,0;-10.866,10.768,0;-10.866,7.768,0;-10.866,9.768,0;-10.866,8.768,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-11.732,.268,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-11.366,16.768,0;-10.366,16.768,0;-10.866,17.268,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-10.366,15.768,0;-11.366,15.768,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-10.366,14.768,0;-11.366,14.768,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-10.366,13.768,0;-11.366,13.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,8.768,0;-10.366,8.768,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;
Duplicates	ChEBI178451_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178451_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178451_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178451_s0.sdf