CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179090_s0 (95136)

Formula C₃₉H₇₄NO₈P

MW 715.99

InChIKey MNIIXLNTPVLLFH-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 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 10.14

logP 10.4057

PSA 118.17

MR 205.579

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.64191

PM7_Total_Energy_ev -8517.09976

PM7_Electronic_Energy_ev -112518.17947

PM7_Dipole_Debye 17.42338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 647.49

PM7_COSMO_Volue_cubic_ang 1101.48

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 2.613669018404908

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

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

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

InChI 1/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h13,15,18-19,37H,6-12,14,16-17,20-36H2,1-5H3

InChI_3D 1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h13,15,18-19,37H,6-12,14,16-17,20-36H2,1-5H3/p+1/b15-13-,19-18-/t37-/m1/s1

AuxInfo 1/0/N:8,7,9,10,11,19,18,26,20,32,12,27,1,22,2,14,13,3,4,15,21,23,28,29,33,34,30,31,24,25,16,17,35,36,37,38,39,5,6,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12s18;s13;s14;s15;s16;s17;s19;s22;s23;s21;s24;s25;s26s27;s28s30;s29s31;;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:;-.5,-.866,0;-10,9.268,0;-10.866,8.768,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10,16.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10,10.268,0;-10.866,7.768,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10,15.268,0;-1,1.7321,0;-2.5,-.866,0;-10,11.268,0;-10.866,6.768,0;-10.866,2.768,0;-6.5,-.866,0;-10,14.268,0;-10,12.268,0;-10.866,5.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10,13.268,0;-10.866,4.768,0;-4.5,-.866,0;-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;-9.567,9.018,0;-11.299,9.018,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,16.268,0;-9.5,16.268,0;-10,16.768,0;-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;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,10.268,0;-9.5,10.268,0;-10.366,7.768,0;-11.366,7.768,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-9.5,15.268,0;-10.5,15.268,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-10.5,11.268,0;-9.5,11.268,0;-10.366,6.768,0;-11.366,6.768,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-9.5,14.268,0;-10.5,14.268,0;-10.5,12.268,0;-9.5,12.268,0;-10.366,5.768,0;-11.366,5.768,0;-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;-9.5,13.268,0;-10.5,13.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-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 ChEBI179090_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179090_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179090_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179090_s0.sdf

Formula	C₃₉H₇₄NO₈P
MW	715.99
InChIKey	MNIIXLNTPVLLFH-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	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	10.14
logP	10.4057
PSA	118.17
MR	205.579
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.64191
PM7_Total_Energy_ev	-8517.09976
PM7_Electronic_Energy_ev	-112518.17947
PM7_Dipole_Debye	17.42338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	647.49
PM7_COSMO_Volue_cubic_ang	1101.48
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	2.613669018404908
OPENEYE_Name	[(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h13,15,18-19,37H,6-12,14,16-17,20-36H2,1-5H3
InChI_3D	1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h13,15,18-19,37H,6-12,14,16-17,20-36H2,1-5H3/p+1/b15-13-,19-18-/t37-/m1/s1
AuxInfo	1/0/N:8,7,9,10,11,19,18,26,20,32,12,27,1,22,2,14,13,3,4,15,21,23,28,29,33,34,30,31,24,25,16,17,35,36,37,38,39,5,6,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12s18;s13;s14;s15;s16;s17;s19;s22;s23;s21;s24;s25;s26s27;s28s30;s29s31;;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:;-.5,-.866,0;-10,9.268,0;-10.866,8.768,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10,16.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10,10.268,0;-10.866,7.768,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10,15.268,0;-1,1.7321,0;-2.5,-.866,0;-10,11.268,0;-10.866,6.768,0;-10.866,2.768,0;-6.5,-.866,0;-10,14.268,0;-10,12.268,0;-10.866,5.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10,13.268,0;-10.866,4.768,0;-4.5,-.866,0;-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;-9.567,9.018,0;-11.299,9.018,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,16.268,0;-9.5,16.268,0;-10,16.768,0;-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;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,10.268,0;-9.5,10.268,0;-10.366,7.768,0;-11.366,7.768,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-9.5,15.268,0;-10.5,15.268,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-10.5,11.268,0;-9.5,11.268,0;-10.366,6.768,0;-11.366,6.768,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-9.5,14.268,0;-10.5,14.268,0;-10.5,12.268,0;-9.5,12.268,0;-10.366,5.768,0;-11.366,5.768,0;-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;-9.5,13.268,0;-10.5,13.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-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	ChEBI179090_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179090_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179090_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179090_s0.sdf