CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187450_s0_p0 (101871)

Formula C₃₇H₆₆NO₁₀P

MW 715.9

InChIKey MTFSVAVBGUEVLT-BLHHPTNJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.06

logP 9.5877

PSA 181.49

MR 197.596

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.99625

PM7_Total_Energy_ev -8755.21635

PM7_Electronic_Energy_ev -105121.20065

PM7_Dipole_Debye 3.138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 686.9

PM7_COSMO_Volue_cubic_ang 984.62

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.884677881412392

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC

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

InChI 1/C37H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,33-34H,3-4,6,8-10,12,14-15,18-32,38H2,1-2H3,(H,41,42)(H,43,44)/f/h41,43H

InChI_3D 1S/C37H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,33-34H,3-4,6,8-10,12,14-15,18-32,38H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,13-11-,17-16-/t33-,34+/m1/s1

AuxInfo 1/1/N:10,11,14,18,5,22,3,26,12,29,1,31,2,32,13,4,6,15,19,30,23,28,27,24,25,20,21,16,17,34,35,33,37,36,7,8,9,38,39,40,41,43,42,44,45,48,47,46,49/E:(41,42)(43,44)/F:10,11,14,18,5,22,3,26,12,29,1,31,2,32,13,4,6,15,19,30,23,28,27,24,25,20,21,16,17,34,35,33,37,36,7,8,9,38,39,40,43,41,44,42,45,48,47,46,49/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30s31;;;;s9s33;s34s35;s36;d7;d8;d9;;s9;;s7s34;s8s37;s33;s35;d42s44s47s48;s1;s2;s3;s4;s5;s6;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;s37;s38;s38;s43;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-3.366,0;-11,-1.7321,0;-9.5,1.134,0;-1.5,4.3301,0;-13.366,-15.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-14.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-13.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-12.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-11.366,0;-13.366,-8.366,0;-13.366,-10.366,0;-13.366,-9.366,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-8.634,.634,0;-12.5,3.134,0;-10.366,.634,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-15.366,0;-12.866,-15.366,0;-13.366,-15.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-14.366,0;-13.866,-14.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-13.366,0;-13.866,-13.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-12.366,0;-13.866,-12.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-9.5,2.634,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-10.366,.134,0;-13.75,2.567,0;

Duplicates ChEBI187450_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187450_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187450_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187450_s0_p0.sdf

Formula	C₃₇H₆₆NO₁₀P
MW	715.9
InChIKey	MTFSVAVBGUEVLT-BLHHPTNJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.06
logP	9.5877
PSA	181.49
MR	197.596
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.99625
PM7_Total_Energy_ev	-8755.21635
PM7_Electronic_Energy_ev	-105121.20065
PM7_Dipole_Debye	3.138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	686.9
PM7_COSMO_Volue_cubic_ang	984.62
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.884677881412392
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C37H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,33-34H,3-4,6,8-10,12,14-15,18-32,38H2,1-2H3,(H,41,42)(H,43,44)/f/h41,43H
InChI_3D	1S/C37H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,33-34H,3-4,6,8-10,12,14-15,18-32,38H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,13-11-,17-16-/t33-,34+/m1/s1
AuxInfo	1/1/N:10,11,14,18,5,22,3,26,12,29,1,31,2,32,13,4,6,15,19,30,23,28,27,24,25,20,21,16,17,34,35,33,37,36,7,8,9,38,39,40,41,43,42,44,45,48,47,46,49/E:(41,42)(43,44)/F:10,11,14,18,5,22,3,26,12,29,1,31,2,32,13,4,6,15,19,30,23,28,27,24,25,20,21,16,17,34,35,33,37,36,7,8,9,38,39,40,43,41,44,42,45,48,47,46,49/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30s31;;;;s9s33;s34s35;s36;d7;d8;d9;;s9;;s7s34;s8s37;s33;s35;d42s44s47s48;s1;s2;s3;s4;s5;s6;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;s37;s38;s38;s43;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-3.366,0;-11,-1.7321,0;-9.5,1.134,0;-1.5,4.3301,0;-13.366,-15.366,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-13.366,-14.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-13.366,-13.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-13.366,-12.366,0;-7,-1.7321,0;-13.366,-7.366,0;-13.366,-11.366,0;-13.366,-8.366,0;-13.366,-10.366,0;-13.366,-9.366,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-8.634,.634,0;-12.5,3.134,0;-10.366,.634,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,-15.366,0;-12.866,-15.366,0;-13.366,-15.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12.866,-14.366,0;-13.866,-14.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12.866,-13.366,0;-13.866,-13.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-12.866,-12.366,0;-13.866,-12.366,0;-7,-1.2321,0;-7,-2.2321,0;-13.866,-7.366,0;-12.866,-7.366,0;-12.866,-11.366,0;-13.866,-11.366,0;-13.866,-8.366,0;-12.866,-8.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-9.366,0;-12.866,-9.366,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-9.5,2.634,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-10.366,.134,0;-13.75,2.567,0;
Duplicates	ChEBI187450_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187450_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187450_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187450_s0_p0.sdf