CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178377_s0_p0 (94514)

Formula C₃₇H₇₂NO₈P

MW 689.95

InChIKey GVNQNKPKRJLYHA-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 -538.08503

PM7_Total_Energy_ev -8246.76591

PM7_Electronic_Energy_ev -105154.54332

PM7_Dipole_Debye 4.51065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 656.03

PM7_COSMO_Volue_cubic_ang 988.01

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 2.73696902344172

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] (~{Z})-heptadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC

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

InChI 1/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,35H,3-14,16,18-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,35H,3-14,16,18-34,38H2,1-2H3,(H,41,42)/b17-15-/t35-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,19,27,13,29,7,31,1,32,2,8,30,14,28,20,26,25,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:5,6,11,12,17,18,23,24,19,27,13,29,7,31,1,32,2,8,30,14,28,20,26,25,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s20s22;s21;s24;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;-3.5,6.0622,0;-10.866,14.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-3,5.1962,0;-10.866,13.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2.5,4.3301,0;-10.866,12.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-2,3.4641,0;-10.866,11.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,10.768,0;-10.866,5.768,0;-10.866,9.768,0;-10.866,6.768,0;-10.866,8.768,0;-10.866,7.768,0;-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;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-11.366,14.768,0;-10.366,14.768,0;-10.866,15.268,0;-.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;-2.567,5.4462,0;-3.433,4.9462,0;-10.366,13.768,0;-11.366,13.768,0;-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;-10.366,12.768,0;-11.366,12.768,0;-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;-10.366,11.768,0;-11.366,11.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,7.768,0;-10.366,7.768,0;-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 ChEBI178377_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178377_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178377_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178377_s0_p0.sdf

Formula	C₃₇H₇₂NO₈P
MW	689.95
InChIKey	GVNQNKPKRJLYHA-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	-538.08503
PM7_Total_Energy_ev	-8246.76591
PM7_Electronic_Energy_ev	-105154.54332
PM7_Dipole_Debye	4.51065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	656.03
PM7_COSMO_Volue_cubic_ang	988.01
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	2.73696902344172
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,35H,3-14,16,18-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,35H,3-14,16,18-34,38H2,1-2H3,(H,41,42)/b17-15-/t35-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,19,27,13,29,7,31,1,32,2,8,30,14,28,20,26,25,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:5,6,11,12,17,18,23,24,19,27,13,29,7,31,1,32,2,8,30,14,28,20,26,25,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s20s22;s21;s24;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;-3.5,6.0622,0;-10.866,14.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-3,5.1962,0;-10.866,13.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2.5,4.3301,0;-10.866,12.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-2,3.4641,0;-10.866,11.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,10.768,0;-10.866,5.768,0;-10.866,9.768,0;-10.866,6.768,0;-10.866,8.768,0;-10.866,7.768,0;-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;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-11.366,14.768,0;-10.366,14.768,0;-10.866,15.268,0;-.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;-2.567,5.4462,0;-3.433,4.9462,0;-10.366,13.768,0;-11.366,13.768,0;-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;-10.366,12.768,0;-11.366,12.768,0;-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;-10.366,11.768,0;-11.366,11.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,7.768,0;-10.366,7.768,0;-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	ChEBI178377_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178377_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178377_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178377_s0_p0.sdf