CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187357_s0_p7 (101788)

Formula C₃₈H₆₃NO₁₀P

MW 724.89

InChIKey YUVCLPLTQJUHDO-HGELEDQQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 115

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 17

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 2

XLogP3 0

XLogP 4.88

logP 8.1127

PSA 183.11

MR 202.712

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -582.17438

PM7_Total_Energy_ev -8838.47415

PM7_Electronic_Energy_ev -110043.60041

PM7_Dipole_Debye 17.82784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.929

PM7_LUMO_Energy_ev 2.147

PM7_COSMO_Area_square_ang 667.02

PM7_COSMO_Volue_cubic_ang 975.24

PM7_Electron_Affinity_ev -2.147

PM7_Ionization_Energy_ev 5.929

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -1.891

PM7_Electronigativity_ev 1.891

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 0.4427787270926201

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H63NO10P/h39H/q-1

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

AuxInfo 1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23s26;s24;s28;s30;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;s39;/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;-11.1603,4.5263,0;-10.2942,4.0263,0;-.5,7.7942,0;-3.366,8.0263,0;-4.634,15.2224,0;-2,-3.4641,0;-14.6244,2.5263,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;1.5,4.3301,0;-12.0263,4.0263,0;-9.4282,4.5263,0;0,6.9282,0;-4.232,7.5263,0;-13.7583,3.0263,0;1,5.1962,0;-12.8923,3.5263,0;-8.5622,5.0263,0;.5,6.0622,0;-5.0981,7.0263,0;-7.6962,5.5263,0;-5.9641,6.5263,0;-6.8301,6.0263,0;-5,13.8564,0;-2,8.6603,0;-3,10.3923,0;-5.5,14.7224,0;-2.5,9.5263,0;-6,15.5885,0;0,8.6603,0;-2.5,7.5263,0;-3.7679,14.7224,0;-4.866,11.6244,0;-4.634,16.2224,0;-3.134,12.6244,0;-1.5,7.7942,0;-3.366,9.0263,0;-4.5,12.9904,0;-3.5,11.2583,0;-4,12.1244,0;.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;2.5,3.4641,0;-11.1603,5.0263,0;-10.2942,3.5263,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.3744,2.0933,0;-14.8744,2.9593,0;-15.0574,2.2763,0;-.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;1.067,4.0801,0;1.933,4.5801,0;-11.7763,3.5933,0;-12.2763,4.4593,0;-9.6782,4.9593,0;-9.1782,4.0933,0;.433,7.1782,0;-.433,6.6782,0;-3.982,7.0933,0;-4.482,7.9593,0;-14.0083,3.4593,0;-13.5083,2.5933,0;.567,4.9462,0;1.433,5.4462,0;-12.6423,3.0933,0;-13.1423,3.9593,0;-8.8122,5.4593,0;-8.3122,4.5933,0;.933,6.3122,0;.067,5.8122,0;-4.8481,6.5933,0;-5.3481,7.4593,0;-7.9462,5.9593,0;-7.4462,5.0933,0;-5.7141,6.0933,0;-6.2141,6.9593,0;-7.0801,6.4593,0;-6.5801,5.5933,0;-4.567,14.1064,0;-5.433,13.6064,0;-1.567,8.9103,0;-2.433,8.4103,0;-3.433,10.1423,0;-2.567,10.6423,0;-5.933,14.4724,0;-2.067,9.7763,0;-6.433,15.3385,0;-5.567,15.8385,0;-6.25,16.0215,0;

Duplicates ChEBI187357_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p7.sdf

Formula	C₃₈H₆₃NO₁₀P
MW	724.89
InChIKey	YUVCLPLTQJUHDO-HGELEDQQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	115
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	17
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	2
XLogP3	0
XLogP	4.88
logP	8.1127
PSA	183.11
MR	202.712
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-582.17438
PM7_Total_Energy_ev	-8838.47415
PM7_Electronic_Energy_ev	-110043.60041
PM7_Dipole_Debye	17.82784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.929
PM7_LUMO_Energy_ev	2.147
PM7_COSMO_Area_square_ang	667.02
PM7_COSMO_Volue_cubic_ang	975.24
PM7_Electron_Affinity_ev	-2.147
PM7_Ionization_Energy_ev	5.929
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-1.891
PM7_Electronigativity_ev	1.891
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	0.4427787270926201
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H63NO10P/h39H/q-1
InChI_3D	1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,12-10-,13-11-,17-16-,21-20-/t34-,35+/m1/s1
AuxInfo	1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23s26;s24;s28;s30;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;s39;/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;-11.1603,4.5263,0;-10.2942,4.0263,0;-.5,7.7942,0;-3.366,8.0263,0;-4.634,15.2224,0;-2,-3.4641,0;-14.6244,2.5263,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;1.5,4.3301,0;-12.0263,4.0263,0;-9.4282,4.5263,0;0,6.9282,0;-4.232,7.5263,0;-13.7583,3.0263,0;1,5.1962,0;-12.8923,3.5263,0;-8.5622,5.0263,0;.5,6.0622,0;-5.0981,7.0263,0;-7.6962,5.5263,0;-5.9641,6.5263,0;-6.8301,6.0263,0;-5,13.8564,0;-2,8.6603,0;-3,10.3923,0;-5.5,14.7224,0;-2.5,9.5263,0;-6,15.5885,0;0,8.6603,0;-2.5,7.5263,0;-3.7679,14.7224,0;-4.866,11.6244,0;-4.634,16.2224,0;-3.134,12.6244,0;-1.5,7.7942,0;-3.366,9.0263,0;-4.5,12.9904,0;-3.5,11.2583,0;-4,12.1244,0;.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;2.5,3.4641,0;-11.1603,5.0263,0;-10.2942,3.5263,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.3744,2.0933,0;-14.8744,2.9593,0;-15.0574,2.2763,0;-.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;1.067,4.0801,0;1.933,4.5801,0;-11.7763,3.5933,0;-12.2763,4.4593,0;-9.6782,4.9593,0;-9.1782,4.0933,0;.433,7.1782,0;-.433,6.6782,0;-3.982,7.0933,0;-4.482,7.9593,0;-14.0083,3.4593,0;-13.5083,2.5933,0;.567,4.9462,0;1.433,5.4462,0;-12.6423,3.0933,0;-13.1423,3.9593,0;-8.8122,5.4593,0;-8.3122,4.5933,0;.933,6.3122,0;.067,5.8122,0;-4.8481,6.5933,0;-5.3481,7.4593,0;-7.9462,5.9593,0;-7.4462,5.0933,0;-5.7141,6.0933,0;-6.2141,6.9593,0;-7.0801,6.4593,0;-6.5801,5.5933,0;-4.567,14.1064,0;-5.433,13.6064,0;-1.567,8.9103,0;-2.433,8.4103,0;-3.433,10.1423,0;-2.567,10.6423,0;-5.933,14.4724,0;-2.067,9.7763,0;-6.433,15.3385,0;-5.567,15.8385,0;-6.25,16.0215,0;
Duplicates	ChEBI187357_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187357_s0_p7.sdf