CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178369_s0 (94503)

Formula C₃₇H₇₂NO₈P

MW 689.95

InChIKey DTUMSOBOXIHQFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 37

Unbranched_Chain 15

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 10.21

logP 9.8495

PSA 118.17

MR 196.439

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.50597

PM7_Total_Energy_ev -8244.90698

PM7_Electronic_Energy_ev -103374.049

PM7_Dipole_Debye 19.28548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 661.67

PM7_COSMO_Volue_cubic_ang 967.11

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 2.8292028222996515

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

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

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

InChI 1/C37H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h16,18,35H,6-15,17,19-34H2,1-5H3

InChI_3D 1S/C37H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h16,18,35H,6-15,17,19-34H2,1-5H3/p+1/b18-16-/t35-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,14,15,20,21,22,26,16,29,10,31,1,32,2,11,17,30,23,28,27,24,25,18,19,12,13,33,34,35,36,37,3,4,38,40,41,39,42,43,45,46,44,47/E:(3,4,5)(41,42)/CRV:38+1,41-1/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s21;s23s25;s24;s26;s28;s29;s30s31;;s33;;;s35s36;s7s8s9s33;;d3;d4;;s3s35;s4s37;s34;s36;s39d42s45s46;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;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-3,5.1962,0;-10.866,12.768,0;-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;-2.5,4.3301,0;-10.866,11.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2,3.4641,0;-10.866,10.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,9.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,8.768,0;-10.866,5.768,0;-10.866,7.768,0;-10.866,6.768,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.366,12.768,0;-10.366,12.768,0;-10.866,13.268,0;-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;-2.933,4.0801,0;-2.067,4.5801,0;-10.366,11.768,0;-11.366,11.768,0;-.567,1.9821,0;-1.433,1.4821,0;-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;-2.433,3.2141,0;-1.567,3.7141,0;-10.366,10.768,0;-11.366,10.768,0;-1.067,2.8481,0;-1.933,2.3481,0;-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;-10.366,9.768,0;-11.366,9.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,7.768,0;-11.366,7.768,0;-11.366,6.768,0;-10.366,6.768,0;-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 ChEBI178369_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178369_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178369_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178369_s0.sdf

Formula	C₃₇H₇₂NO₈P
MW	689.95
InChIKey	DTUMSOBOXIHQFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	37
Unbranched_Chain	15
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	10.21
logP	9.8495
PSA	118.17
MR	196.439
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.50597
PM7_Total_Energy_ev	-8244.90698
PM7_Electronic_Energy_ev	-103374.049
PM7_Dipole_Debye	19.28548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	661.67
PM7_COSMO_Volue_cubic_ang	967.11
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	2.8292028222996515
OPENEYE_Name	[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C37H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h16,18,35H,6-15,17,19-34H2,1-5H3
InChI_3D	1S/C37H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h16,18,35H,6-15,17,19-34H2,1-5H3/p+1/b18-16-/t35-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,14,15,20,21,22,26,16,29,10,31,1,32,2,11,17,30,23,28,27,24,25,18,19,12,13,33,34,35,36,37,3,4,38,40,41,39,42,43,45,46,44,47/E:(3,4,5)(41,42)/CRV:38+1,41-1/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s21;s23s25;s24;s26;s28;s29;s30s31;;s33;;;s35s36;s7s8s9s33;;d3;d4;;s3s35;s4s37;s34;s36;s39d42s45s46;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;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-3,5.1962,0;-10.866,12.768,0;-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;-2.5,4.3301,0;-10.866,11.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2,3.4641,0;-10.866,10.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,9.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,8.768,0;-10.866,5.768,0;-10.866,7.768,0;-10.866,6.768,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.366,12.768,0;-10.366,12.768,0;-10.866,13.268,0;-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;-2.933,4.0801,0;-2.067,4.5801,0;-10.366,11.768,0;-11.366,11.768,0;-.567,1.9821,0;-1.433,1.4821,0;-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;-2.433,3.2141,0;-1.567,3.7141,0;-10.366,10.768,0;-11.366,10.768,0;-1.067,2.8481,0;-1.933,2.3481,0;-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;-10.366,9.768,0;-11.366,9.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,7.768,0;-11.366,7.768,0;-11.366,6.768,0;-10.366,6.768,0;-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	ChEBI178369_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178369_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178369_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178369_s0.sdf