CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186890_s0_p0 (101371)

Formula C₃₈H₆₄NO₁₀P

MW 725.9

InChIKey QWDOCUAIGXSZGT-YUWAKPQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 37

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 2

XLogP3 0

XLogP 4.84

logP 9.5298

PSA 181.49

MR 201.455

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.50911

PM7_Total_Energy_ev -8849.69389

PM7_Electronic_Energy_ev -107068.39352

PM7_Dipole_Debye 3.79696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 691.17

PM7_COSMO_Volue_cubic_ang 975.3

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 2.8656568961663127

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N

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

InChI 1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H

InChI_3D 1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,22-20-/t34-,35+/m1/s1

AuxInfo 1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,31,8,33,20,32,26,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,31,8,33,20,32,26,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,44,42,45,43,46,49,48,47,50/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23;s24s26;s28;s29;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s39;s39;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,13.5981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;5.5,.5981,0;-2,-3.4641,0;8.5,17.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,14.5981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,16.5981,0;4,3.4641,0;8.5,15.5981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;9.366,10.0981,0;9.366,8.0981,0;9.366,9.0981,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;4.634,1.0981,0;8.5,-1.4019,0;6.366,1.0981,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,13.3481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,17.5981,0;8,17.5981,0;8.5,18.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,14.5981,0;8,14.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,16.5981,0;9,16.5981,0;4,2.9641,0;4,3.9641,0;9,15.5981,0;8,15.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,9.0981,0;9.866,9.0981,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;5.5,-.9019,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;6.366,1.5981,0;9.75,-.8349,0;

Duplicates ChEBI186890_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p0.sdf

Formula	C₃₈H₆₄NO₁₀P
MW	725.9
InChIKey	QWDOCUAIGXSZGT-YUWAKPQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	37
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	2
XLogP3	0
XLogP	4.84
logP	9.5298
PSA	181.49
MR	201.455
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.50911
PM7_Total_Energy_ev	-8849.69389
PM7_Electronic_Energy_ev	-107068.39352
PM7_Dipole_Debye	3.79696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	691.17
PM7_COSMO_Volue_cubic_ang	975.3
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	2.8656568961663127
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,22-20-/t34-,35+/m1/s1
AuxInfo	1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,31,8,33,20,32,26,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,31,8,33,20,32,26,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,44,42,45,43,46,49,48,47,50/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23;s24s26;s28;s29;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s39;s39;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,13.5981,0;9.366,13.0981,0;9.366,5.0981,0;7,3.4641,0;5.5,.5981,0;-2,-3.4641,0;8.5,17.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,14.5981,0;9.366,12.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,16.5981,0;4,3.4641,0;8.5,15.5981,0;9.366,11.0981,0;9.366,7.0981,0;5,3.4641,0;9.366,10.0981,0;9.366,8.0981,0;9.366,9.0981,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;4.634,1.0981,0;8.5,-1.4019,0;6.366,1.0981,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,13.3481,0;9.799,13.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,17.5981,0;8,17.5981,0;8.5,18.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,14.5981,0;8,14.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,16.5981,0;9,16.5981,0;4,2.9641,0;4,3.9641,0;9,15.5981,0;8,15.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,10.0981,0;9.866,10.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,9.0981,0;9.866,9.0981,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;5.5,-.9019,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;6.366,1.5981,0;9.75,-.8349,0;
Duplicates	ChEBI186890_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p0.sdf