CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178300_s0_p0 (94435)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey XZOBZHDYQANGIV-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.83

logP 10.5825

PSA 144.19

MR 191.965

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.93214

PM7_Total_Energy_ev -8096.94811

PM7_Electronic_Energy_ev -97467.67261

PM7_Dipole_Debye 1.95673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 698.41

PM7_COSMO_Volue_cubic_ang 967.5

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 2.8251947368421053

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCCCCCCC

InChI 1/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;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;s37;s37;s41;/rC:;-.5,-.866,0;-4,6.9282,0;-2.7679,9.5263,0;4,-8.6603,0;6.7583,15.0263,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1.9019,10.0263,0;3.5,-7.7942,0;5.8923,14.5263,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.0359,10.5263,0;3,-6.9282,0;5.0263,14.0263,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-.1699,11.0263,0;2.5,-6.0622,0;4.1603,13.5263,0;-2,3.4641,0;1.5,-4.3301,0;.6962,11.5263,0;2,-5.1962,0;3.2942,13.0263,0;1.5622,12.0263,0;2.4282,12.5263,0;-3.4019,13.6244,0;-4.268,13.1244,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2.5359,14.1244,0;-5,6.9282,0;-2.7679,8.5263,0;-6.5,12.9904,0;-6.866,11.6244,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.134,12.6244,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;7.0083,14.5933,0;6.5083,15.4593,0;7.1913,15.2763,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;3.067,-8.0442,0;3.933,-7.5442,0;5.6423,14.9593,0;6.1423,14.0933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;2.567,-7.1782,0;3.433,-6.6782,0;4.7763,14.4593,0;5.2763,13.5933,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;2.067,-6.3122,0;2.933,-5.8122,0;3.9103,13.9593,0;4.4103,13.0933,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;.9462,11.0933,0;.4462,11.9593,0;1.567,-5.4462,0;2.433,-4.9462,0;3.0442,13.4593,0;3.5442,12.5933,0;1.8122,11.5933,0;1.3122,12.4593,0;2.1782,12.9593,0;2.6782,12.0933,0;-3.1519,13.1913,0;-3.6519,14.0574,0;-4.518,13.5574,0;-4.018,12.6913,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-2.1029,13.8744,0;-2.5359,14.6244,0;-7.299,11.8744,0;

Duplicates ChEBI178300_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178300_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178300_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178300_s0_p0.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	XZOBZHDYQANGIV-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.83
logP	10.5825
PSA	144.19
MR	191.965
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.93214
PM7_Total_Energy_ev	-8096.94811
PM7_Electronic_Energy_ev	-97467.67261
PM7_Dipole_Debye	1.95673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	698.41
PM7_COSMO_Volue_cubic_ang	967.5
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	2.8251947368421053
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI	1/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,14,8,2,1,7,13,30,19,25,27,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;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;s37;s37;s41;/rC:;-.5,-.866,0;-4,6.9282,0;-2.7679,9.5263,0;4,-8.6603,0;6.7583,15.0263,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1.9019,10.0263,0;3.5,-7.7942,0;5.8923,14.5263,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.0359,10.5263,0;3,-6.9282,0;5.0263,14.0263,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-.1699,11.0263,0;2.5,-6.0622,0;4.1603,13.5263,0;-2,3.4641,0;1.5,-4.3301,0;.6962,11.5263,0;2,-5.1962,0;3.2942,13.0263,0;1.5622,12.0263,0;2.4282,12.5263,0;-3.4019,13.6244,0;-4.268,13.1244,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2.5359,14.1244,0;-5,6.9282,0;-2.7679,8.5263,0;-6.5,12.9904,0;-6.866,11.6244,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.134,12.6244,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;7.0083,14.5933,0;6.5083,15.4593,0;7.1913,15.2763,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;3.067,-8.0442,0;3.933,-7.5442,0;5.6423,14.9593,0;6.1423,14.0933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;2.567,-7.1782,0;3.433,-6.6782,0;4.7763,14.4593,0;5.2763,13.5933,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;2.067,-6.3122,0;2.933,-5.8122,0;3.9103,13.9593,0;4.4103,13.0933,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;.9462,11.0933,0;.4462,11.9593,0;1.567,-5.4462,0;2.433,-4.9462,0;3.0442,13.4593,0;3.5442,12.5933,0;1.8122,11.5933,0;1.3122,12.4593,0;2.1782,12.9593,0;2.6782,12.0933,0;-3.1519,13.1913,0;-3.6519,14.0574,0;-4.518,13.5574,0;-4.018,12.6913,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-2.1029,13.8744,0;-2.5359,14.6244,0;-7.299,11.8744,0;
Duplicates	ChEBI178300_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178300_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178300_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178300_s0_p0.sdf