CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192325_s0_p7 (105961)

Formula C₃₈H₆₉NO₁₀P

MW 730.94

InChIKey SYAYTZJXUCQTMJ-QIXQHPHINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 121

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 40

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.85

logP 8.7847

PSA 183.11

MR 204.134

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -650.12305

PM7_Total_Energy_ev -8921.4362

PM7_Electronic_Energy_ev -113707.65691

PM7_Dipole_Debye 26.72175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.935

PM7_LUMO_Energy_ev 2.252

PM7_COSMO_Area_square_ang 663.94

PM7_COSMO_Volue_cubic_ang 960.38

PM7_Electron_Affinity_ev -2.252

PM7_Ionization_Energy_ev 5.935

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -1.8415

PM7_Electronigativity_ev 1.8415

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 0.4142081653841456

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-bis[[(~{Z})-hexadec-9-enoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCC)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C38H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35H,3-12,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H69NO10P/h39H/q-1

InChI_3D 1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35H,3-12,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b15-13-,16-14-/t34-,35+/m1/s1

AuxInfo 1/1/N:8,9,16,17,24,25,26,27,18,19,10,11,1,2,3,4,12,13,20,21,28,29,32,33,30,31,22,23,14,15,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s24;s19s25;s20;s21;s22;s23;s28s30;s29s31;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s8;s8;s8;s9;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;s39;s39;s39;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-3,5.1962,0;-11,-17.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-2.5,4.3301,0;-11,-16.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-2,3.4641,0;-11,-15.7321,0;-1.5,2.5981,0;-11,-14.7321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-16.134,-.2321,0;-14,-2.7321,0;-17.866,-.2321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-11,-18.2321,0;-.933,.616,0;-.067,1.116,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-17,-2.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;

Duplicates ChEBI192325_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192325_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192325_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192325_s0_p7.sdf

Formula	C₃₈H₆₉NO₁₀P
MW	730.94
InChIKey	SYAYTZJXUCQTMJ-QIXQHPHINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	121
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	40
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.85
logP	8.7847
PSA	183.11
MR	204.134
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-650.12305
PM7_Total_Energy_ev	-8921.4362
PM7_Electronic_Energy_ev	-113707.65691
PM7_Dipole_Debye	26.72175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.935
PM7_LUMO_Energy_ev	2.252
PM7_COSMO_Area_square_ang	663.94
PM7_COSMO_Volue_cubic_ang	960.38
PM7_Electron_Affinity_ev	-2.252
PM7_Ionization_Energy_ev	5.935
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-1.8415
PM7_Electronigativity_ev	1.8415
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	0.4142081653841456
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-bis[[(~{Z})-hexadec-9-enoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCC)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C38H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35H,3-12,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H69NO10P/h39H/q-1
InChI_3D	1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35H,3-12,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b15-13-,16-14-/t34-,35+/m1/s1
AuxInfo	1/1/N:8,9,16,17,24,25,26,27,18,19,10,11,1,2,3,4,12,13,20,21,28,29,32,33,30,31,22,23,14,15,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s24;s19s25;s20;s21;s22;s23;s28s30;s29s31;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s8;s8;s8;s9;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;s39;s39;s39;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-17,-.7321,0;-3,5.1962,0;-11,-17.7321,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-2.5,4.3301,0;-11,-16.7321,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-2,3.4641,0;-11,-15.7321,0;-1.5,2.5981,0;-11,-14.7321,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-16.134,-.2321,0;-14,-2.7321,0;-17.866,-.2321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-11,-18.2321,0;-.933,.616,0;-.067,1.116,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-6.5,-1.366,0;-6.5,-.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-5.5,-1.366,0;-5.5,-.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-17,-2.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
Duplicates	ChEBI192325_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192325_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192325_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192325_s0_p7.sdf