CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187317_s0_p0 (101747)

Formula C₄₂H₆₈NO₁₀P

MW 777.97

InChIKey YXCSDRIKCDJNEX-SBINUIPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 21

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 5.51

logP 10.6422

PSA 181.49

MR 219.735

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.08001

PM7_Total_Energy_ev -9394.03235

PM7_Electronic_Energy_ev -118831.48328

PM7_Dipole_Debye 3.36142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 725.83

PM7_COSMO_Volue_cubic_ang 1073.67

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 2.906530188157167

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

InChI 1/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H

InChI_3D 1S/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t38-,39+/m1/s1

AuxInfo 1/1/N:18,19,25,31,11,32,9,27,23,13,7,14,5,28,21,3,1,20,2,4,22,6,33,8,35,24,37,10,36,12,34,26,29,30,39,40,38,42,41,15,16,17,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:18,19,25,31,11,32,9,27,23,13,7,14,5,28,21,3,1,20,2,4,22,6,33,8,35,24,37,10,36,12,34,26,29,30,39,40,38,42,41,15,16,17,43,44,45,48,46,49,47,50,53,52,51,54/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s16s26;s19;s27s31;s28;s29;s33;s34;s35s36;;;;s17s38;s39s40;s41;d15;d16;d17;;s17;;s15s39;s16s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,14.4641,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;9,18.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9,15.4641,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,17.4641,0;9,16.4641,0;9.866,11.9641,0;9.866,7.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;8.567,14.2141,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,18.4641,0;8.5,18.4641,0;9,18.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,15.4641,0;8.5,15.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,17.4641,0;9.5,17.4641,0;9.5,16.4641,0;8.5,16.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;

Duplicates ChEBI187317_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p0.sdf

Formula	C₄₂H₆₈NO₁₀P
MW	777.97
InChIKey	YXCSDRIKCDJNEX-SBINUIPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	21
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	5.51
logP	10.6422
PSA	181.49
MR	219.735
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.08001
PM7_Total_Energy_ev	-9394.03235
PM7_Electronic_Energy_ev	-118831.48328
PM7_Dipole_Debye	3.36142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	725.83
PM7_COSMO_Volue_cubic_ang	1073.67
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	2.906530188157167
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=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)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D	1S/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t38-,39+/m1/s1
AuxInfo	1/1/N:18,19,25,31,11,32,9,27,23,13,7,14,5,28,21,3,1,20,2,4,22,6,33,8,35,24,37,10,36,12,34,26,29,30,39,40,38,42,41,15,16,17,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:18,19,25,31,11,32,9,27,23,13,7,14,5,28,21,3,1,20,2,4,22,6,33,8,35,24,37,10,36,12,34,26,29,30,39,40,38,42,41,15,16,17,43,44,45,48,46,49,47,50,53,52,51,54/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s16s26;s19;s27s31;s28;s29;s33;s34;s35s36;;;;s17s38;s39s40;s41;d15;d16;d17;;s17;;s15s39;s16s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,14.4641,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;9,18.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9,15.4641,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,17.4641,0;9,16.4641,0;9.866,11.9641,0;9.866,7.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;8.567,14.2141,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,18.4641,0;8.5,18.4641,0;9,18.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,15.4641,0;8.5,15.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,17.4641,0;9.5,17.4641,0;9.5,16.4641,0;8.5,16.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;
Duplicates	ChEBI187317_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187317_s0_p0.sdf