CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189598_s0_t1 (103788)

Formula C₃₀H₅₆NO₇P

MW 573.75

InChIKey NKJBZGZPQJSGJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 6.8802

PSA 112.1

MR 161.719

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.95973

PM7_Total_Energy_ev -6871.55286

PM7_Electronic_Energy_ev -78124.52369

PM7_Dipole_Debye 16.86393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 548.89

PM7_COSMO_Volue_cubic_ang 803.25

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 2.5461330479224746

OPENEYE_Name [(2~{R})-3-[(2~{E},6~{E},9~{E})-docosa-2,6,9-trienoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCCCCCCCC/C=C/C/C=C/CC/C=C/C(=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/h16-17,19-20,23-24,29,32H,5-15,18,21-22,25-28H2,1-4H3

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/h16-17,19-20,23-24,29,32H,5-15,18,21-22,25-28H2,1-4H3/p+1/b17-16+,20-19+,24-23+/t29-/m1/s1

AuxInfo 1/0/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)/CRV:31+1,35-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;w4;;;;;;s1s3;s2s4;w5s7;s6;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s26;;;s28s29;s9s10s11s26;d7;;s30;;s7s28;s27;s29;d33s35s37s38;s1;s2;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;0,-3.4641,0;-3,3.4641,0;6,-13.8564,0;-9,12.1244,0;-7.634,11.7583,0;-9.366,10.7583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.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;-8,10.3923,0;-7.5,9.5263,0;-4.5,4.3301,0;-5.5,6.0622,0;-5,5.1962,0;-8.5,11.2583,0;-2.5,4.3301,0;-7.366,7.2942,0;-5.866,4.6962,0;-5.634,8.2942,0;-4,3.4641,0;-7,8.6603,0;-6,6.9282,0;-6.5,7.7942,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;1,-2.5981,0;-1.25,3.0311,0;-.5,-3.4641,0;6.433,-13.6064,0;5.567,-14.1064,0;6.25,-14.2894,0;-9.433,11.8744,0;-8.567,12.3744,0;-9.25,12.5574,0;-7.884,12.1913,0;-7.384,11.3253,0;-7.201,12.0083,0;-9.116,10.3253,0;-9.616,11.1913,0;-9.799,10.5083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,2.1651,0;.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;-8.433,10.1423,0;-7.567,10.6423,0;-7.067,9.7763,0;-7.933,9.2763,0;-4.067,4.5801,0;-4.933,4.0801,0;-5.933,5.8122,0;-5.067,6.3122,0;-4.567,5.4462,0;-5.866,4.1962,0;

Duplicates ChEBI189598_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t1.sdf

Formula	C₃₀H₅₆NO₇P
MW	573.75
InChIKey	NKJBZGZPQJSGJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	6.8802
PSA	112.1
MR	161.719
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.95973
PM7_Total_Energy_ev	-6871.55286
PM7_Electronic_Energy_ev	-78124.52369
PM7_Dipole_Debye	16.86393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	548.89
PM7_COSMO_Volue_cubic_ang	803.25
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	2.5461330479224746
OPENEYE_Name	[(2~{R})-3-[(2~{E},6~{E},9~{E})-docosa-2,6,9-trienoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCCCCCCCCC)CCC=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCC/C=C/C/C=C/CC/C=C/C(=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/h16-17,19-20,23-24,29,32H,5-15,18,21-22,25-28H2,1-4H3
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/h16-17,19-20,23-24,29,32H,5-15,18,21-22,25-28H2,1-4H3/p+1/b17-16+,20-19+,24-23+/t29-/m1/s1
AuxInfo	1/0/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)/CRV:31+1,35-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;w4;;;;;;s1s3;s2s4;w5s7;s6;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;s26;;;s28s29;s9s10s11s26;d7;;s30;;s7s28;s27;s29;d33s35s37s38;s1;s2;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;0,-3.4641,0;-3,3.4641,0;6,-13.8564,0;-9,12.1244,0;-7.634,11.7583,0;-9.366,10.7583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.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;-8,10.3923,0;-7.5,9.5263,0;-4.5,4.3301,0;-5.5,6.0622,0;-5,5.1962,0;-8.5,11.2583,0;-2.5,4.3301,0;-7.366,7.2942,0;-5.866,4.6962,0;-5.634,8.2942,0;-4,3.4641,0;-7,8.6603,0;-6,6.9282,0;-6.5,7.7942,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;1,-2.5981,0;-1.25,3.0311,0;-.5,-3.4641,0;6.433,-13.6064,0;5.567,-14.1064,0;6.25,-14.2894,0;-9.433,11.8744,0;-8.567,12.3744,0;-9.25,12.5574,0;-7.884,12.1913,0;-7.384,11.3253,0;-7.201,12.0083,0;-9.116,10.3253,0;-9.616,11.1913,0;-9.799,10.5083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,2.1651,0;.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;-8.433,10.1423,0;-7.567,10.6423,0;-7.067,9.7763,0;-7.933,9.2763,0;-4.067,4.5801,0;-4.933,4.0801,0;-5.933,5.8122,0;-5.067,6.3122,0;-4.567,5.4462,0;-5.866,4.1962,0;
Duplicates	ChEBI189598_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189598_s0_t1.sdf