CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189598_s0_t0 (103787)

Formula C₃₀H₅₇NO₇P

MW 574.76

InChIKey SOPYYXJROBESIT-DFWLFVLENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 29

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.94

logP 6.8802

PSA 112.1

MR 161.719

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.22288

PM7_Total_Energy_ev -6880.37815

PM7_Electronic_Energy_ev -77285.7421

PM7_Dipole_Debye 9.41016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.219

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 566.58

PM7_COSMO_Volue_cubic_ang 806.02

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 12.219

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -7.9705

PM7_Electronigativity_ev 7.9705

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 7.476623543603625

OPENEYE_Name 2-[[(2~{R})-3-[(3~{E},6~{E},9~{E})-docosa-3,6,9-trienoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=CCC=CCCCCCCCCCCCC)CC=CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C30H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h16-17,19-20,22-23,29,32H,5-15,18,21,24-28H2,1-4H3/p+1/fC30H57NO7P/h34H/q+1

InChI_3D 1S/C30H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h16-17,19-20,22-23,29,32H,5-15,18,21,24-28H2,1-4H3/p+1/b17-16+,20-19+,23-22+/t29-/m1/s1

AuxInfo 1/1/N:8,9,10,11,16,18,20,22,24,25,23,21,19,17,15,6,4,13,2,1,12,3,5,14,26,27,28,29,30,7,31,34,32,33,35,36,37,38,39/E:(2,3,4)(34,35)/F:8,9,10,11,16,18,20,22,24,25,23,21,19,17,15,6,4,13,2,1,12,3,5,14,26,27,28,29,30,7,31,34,32,35,33,36,37,38,39/E:(2,3,4)/CRV:31+1,35-1/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s7;s6;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s26;;;s28s29;s9s10s11s26;d7;;s30;;s7s28;s27;s29;d33s35s37s38;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s34;s35;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;6,-13.8564,0;7,8.4641,0;8,7.4641,0;6,7.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;5.5,-12.9904,0;1,-5.1962,0;5,-12.1244,0;1.5,-6.0622,0;4.5,-11.2583,0;2,-6.9282,0;4,-10.3923,0;2.5,-7.7942,0;3.5,-9.5263,0;3,-8.6603,0;7,6.4641,0;7,5.4641,0;3,3.4641,0;5,3.4641,0;4,3.4641,0;7,7.4641,0;2,1.7321,0;8,3.4641,0;4,4.4641,0;7,2.4641,0;2,3.4641,0;7,4.4641,0;6,3.4641,0;7,3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;6.433,-13.6064,0;5.567,-14.1064,0;6.25,-14.2894,0;6.5,8.4641,0;7.5,8.4641,0;7,8.9641,0;8,7.9641,0;8,6.9641,0;8.5,7.4641,0;6,6.9641,0;6,7.9641,0;5.5,7.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;5.067,-13.2404,0;5.933,-12.7404,0;1.433,-4.9462,0;.567,-5.4462,0;4.567,-12.3744,0;5.433,-11.8744,0;1.933,-5.8122,0;1.067,-6.3122,0;4.067,-11.5083,0;4.933,-11.0083,0;2.433,-6.6782,0;1.567,-7.1782,0;3.567,-10.6423,0;4.433,-10.1423,0;2.933,-7.5442,0;2.067,-8.0442,0;3.067,-9.7763,0;3.933,-9.2763,0;3.433,-8.4103,0;2.567,-8.9103,0;6.5,6.4641,0;7.5,6.4641,0;7.5,5.4641,0;6.5,5.4641,0;3,2.9641,0;3,3.9641,0;5,3.9641,0;5,2.9641,0;4,2.9641,0;3.567,4.7141,0;7.433,2.2141,0;

Duplicates ChEBI189598_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t0.sdf

Formula	C₃₀H₅₇NO₇P
MW	574.76
InChIKey	SOPYYXJROBESIT-DFWLFVLENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	29
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.94
logP	6.8802
PSA	112.1
MR	161.719
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.22288
PM7_Total_Energy_ev	-6880.37815
PM7_Electronic_Energy_ev	-77285.7421
PM7_Dipole_Debye	9.41016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.219
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	566.58
PM7_COSMO_Volue_cubic_ang	806.02
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	12.219
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-7.9705
PM7_Electronigativity_ev	7.9705
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	7.476623543603625
OPENEYE_Name	2-[[(2~{R})-3-[(3~{E},6~{E},9~{E})-docosa-3,6,9-trienoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=CCC=CCCCCCCCCCCCC)CC=CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C30H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h16-17,19-20,22-23,29,32H,5-15,18,21,24-28H2,1-4H3/p+1/fC30H57NO7P/h34H/q+1
InChI_3D	1S/C30H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h16-17,19-20,22-23,29,32H,5-15,18,21,24-28H2,1-4H3/p+1/b17-16+,20-19+,23-22+/t29-/m1/s1
AuxInfo	1/1/N:8,9,10,11,16,18,20,22,24,25,23,21,19,17,15,6,4,13,2,1,12,3,5,14,26,27,28,29,30,7,31,34,32,33,35,36,37,38,39/E:(2,3,4)(34,35)/F:8,9,10,11,16,18,20,22,24,25,23,21,19,17,15,6,4,13,2,1,12,3,5,14,26,27,28,29,30,7,31,34,32,35,33,36,37,38,39/E:(2,3,4)/CRV:31+1,35-1/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s7;s6;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s26;;;s28s29;s9s10s11s26;d7;;s30;;s7s28;s27;s29;d33s35s37s38;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s34;s35;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;6,-13.8564,0;7,8.4641,0;8,7.4641,0;6,7.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;5.5,-12.9904,0;1,-5.1962,0;5,-12.1244,0;1.5,-6.0622,0;4.5,-11.2583,0;2,-6.9282,0;4,-10.3923,0;2.5,-7.7942,0;3.5,-9.5263,0;3,-8.6603,0;7,6.4641,0;7,5.4641,0;3,3.4641,0;5,3.4641,0;4,3.4641,0;7,7.4641,0;2,1.7321,0;8,3.4641,0;4,4.4641,0;7,2.4641,0;2,3.4641,0;7,4.4641,0;6,3.4641,0;7,3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;6.433,-13.6064,0;5.567,-14.1064,0;6.25,-14.2894,0;6.5,8.4641,0;7.5,8.4641,0;7,8.9641,0;8,7.9641,0;8,6.9641,0;8.5,7.4641,0;6,6.9641,0;6,7.9641,0;5.5,7.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;5.067,-13.2404,0;5.933,-12.7404,0;1.433,-4.9462,0;.567,-5.4462,0;4.567,-12.3744,0;5.433,-11.8744,0;1.933,-5.8122,0;1.067,-6.3122,0;4.067,-11.5083,0;4.933,-11.0083,0;2.433,-6.6782,0;1.567,-7.1782,0;3.567,-10.6423,0;4.433,-10.1423,0;2.933,-7.5442,0;2.067,-8.0442,0;3.067,-9.7763,0;3.933,-9.2763,0;3.433,-8.4103,0;2.567,-8.9103,0;6.5,6.4641,0;7.5,6.4641,0;7.5,5.4641,0;6.5,5.4641,0;3,2.9641,0;3,3.9641,0;5,3.9641,0;5,2.9641,0;4,2.9641,0;3.567,4.7141,0;7.433,2.2141,0;
Duplicates	ChEBI189598_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t0.sdf