CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178378_s0_p0 (94515)

Formula C₃₇H₇₂NO₈P

MW 689.95

InChIKey XQGMVKXCPNCRIP-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 39

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.32

logP 10.9726

PSA 144.19

MR 196.772

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.49176

PM7_Total_Energy_ev -8246.84712

PM7_Electronic_Energy_ev -103810.71386

PM7_Dipole_Debye 4.85428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 660.42

PM7_COSMO_Volue_cubic_ang 1039.32

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.759121425476603

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] heptadecanoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,35H,3-11,13,15-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,35H,3-11,13,15-34,38H2,1-2H3,(H,41,42)/b14-12-/t35-/m1/s1

AuxInfo 1/1/N:6,5,12,11,18,17,22,13,25,7,27,1,29,2,31,8,32,30,14,28,26,19,24,23,20,21,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:6,5,12,11,18,17,22,13,25,7,27,1,29,2,31,8,32,30,14,28,26,19,24,23,20,21,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s15;s16;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s38;s38;s42;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10.866,16.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10.866,15.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10.866,14.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-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;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-11.366,16.768,0;-10.366,16.768,0;-10.866,17.268,0;-.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;-1.567,3.7141,0;-2.433,3.2141,0;-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;-1.067,2.8481,0;-1.933,2.3481,0;-10.366,14.768,0;-11.366,14.768,0;-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;-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;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;

Duplicates ChEBI178378_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178378_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178378_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178378_s0_p0.sdf

Formula	C₃₇H₇₂NO₈P
MW	689.95
InChIKey	XQGMVKXCPNCRIP-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	39
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.32
logP	10.9726
PSA	144.19
MR	196.772
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.49176
PM7_Total_Energy_ev	-8246.84712
PM7_Electronic_Energy_ev	-103810.71386
PM7_Dipole_Debye	4.85428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	660.42
PM7_COSMO_Volue_cubic_ang	1039.32
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.759121425476603
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] heptadecanoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,35H,3-11,13,15-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,35H,3-11,13,15-34,38H2,1-2H3,(H,41,42)/b14-12-/t35-/m1/s1
AuxInfo	1/1/N:6,5,12,11,18,17,22,13,25,7,27,1,29,2,31,8,32,30,14,28,26,19,24,23,20,21,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:6,5,12,11,18,17,22,13,25,7,27,1,29,2,31,8,32,30,14,28,26,19,24,23,20,21,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s15;s16;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s38;s38;s42;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10.866,16.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10.866,15.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10.866,14.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-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;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-11.366,16.768,0;-10.366,16.768,0;-10.866,17.268,0;-.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;-1.567,3.7141,0;-2.433,3.2141,0;-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;-1.067,2.8481,0;-1.933,2.3481,0;-10.366,14.768,0;-11.366,14.768,0;-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;-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;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
Duplicates	ChEBI178378_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178378_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178378_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178378_s0_p0.sdf