CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184273_s0 (99009)

Formula C₃₀H₆₀NO₇P

MW 577.78

InChIKey DNYZTHZOYQPAPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 31

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 7.17

logP 7.3282

PSA 112.1

MR 162.667

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.31018

PM7_Total_Energy_ev -6927.05232

PM7_Electronic_Energy_ev -77480.39328

PM7_Dipole_Debye 20.03588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.859

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 579.23

PM7_COSMO_Volue_cubic_ang 813.6

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 7.859

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 2.936980701237478

OPENEYE_Name [(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

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

InChI 1/C30H60NO7P/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/h14-15,29,32H,5-13,16-28H2,1-4H3

InChI_3D 1S/C30H60NO7P/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/h14-15,29,32H,5-13,16-28H2,1-4H3/p+1/b15-14-/t29-/m1/s1

AuxInfo 1/0/N:4,5,6,7,11,15,19,23,25,21,17,13,9,2,1,8,12,16,20,24,22,18,14,10,26,27,28,29,30,3,31,35,33,32,34,36,37,38,39/E:(2,3,4)(34,35)/CRV:31+1,34-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21s23;;s26;;;s28s29;s5s6s7s26;;d3;;s30;s3s28;s27;s29;s32d34s37s38;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s35;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-12.0981,13.2224,0;-11.732,14.5885,0;-10.732,12.8564,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-10.366,14.2224,0;-9.5,14.7224,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-11.232,13.7224,0;-9.366,12.4904,0;-4.5,9.5263,0;-7.634,13.4904,0;-7.866,9.8923,0;-6,8.6603,0;-9,13.8564,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-11.8481,12.7894,0;-12.3481,13.6554,0;-12.5311,12.9724,0;-12.1651,14.3385,0;-11.299,14.8385,0;-11.982,15.0215,0;-10.299,13.1064,0;-11.1651,12.6064,0;-10.482,12.4234,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.116,13.7894,0;-10.616,14.6554,0;-9.067,14.9724,0;-9.75,15.1554,0;-6.067,9.7763,0;-6.933,9.2763,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.567,10.6423,0;-7.866,9.3923,0;

Duplicates ChEBI184273_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184273_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184273_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184273_s0.sdf

Formula	C₃₀H₆₀NO₇P
MW	577.78
InChIKey	DNYZTHZOYQPAPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	31
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	7.17
logP	7.3282
PSA	112.1
MR	162.667
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.31018
PM7_Total_Energy_ev	-6927.05232
PM7_Electronic_Energy_ev	-77480.39328
PM7_Dipole_Debye	20.03588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.859
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	579.23
PM7_COSMO_Volue_cubic_ang	813.6
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	7.859
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	2.936980701237478
OPENEYE_Name	[(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C30H60NO7P/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/h14-15,29,32H,5-13,16-28H2,1-4H3
InChI_3D	1S/C30H60NO7P/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/h14-15,29,32H,5-13,16-28H2,1-4H3/p+1/b15-14-/t29-/m1/s1
AuxInfo	1/0/N:4,5,6,7,11,15,19,23,25,21,17,13,9,2,1,8,12,16,20,24,22,18,14,10,26,27,28,29,30,3,31,35,33,32,34,36,37,38,39/E:(2,3,4)(34,35)/CRV:31+1,34-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21s23;;s26;;;s28s29;s5s6s7s26;;d3;;s30;s3s28;s27;s29;s32d34s37s38;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s35;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-12.0981,13.2224,0;-11.732,14.5885,0;-10.732,12.8564,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-10.366,14.2224,0;-9.5,14.7224,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-11.232,13.7224,0;-9.366,12.4904,0;-4.5,9.5263,0;-7.634,13.4904,0;-7.866,9.8923,0;-6,8.6603,0;-9,13.8564,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-11.8481,12.7894,0;-12.3481,13.6554,0;-12.5311,12.9724,0;-12.1651,14.3385,0;-11.299,14.8385,0;-11.982,15.0215,0;-10.299,13.1064,0;-11.1651,12.6064,0;-10.482,12.4234,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.116,13.7894,0;-10.616,14.6554,0;-9.067,14.9724,0;-9.75,15.1554,0;-6.067,9.7763,0;-6.933,9.2763,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.567,10.6423,0;-7.866,9.3923,0;
Duplicates	ChEBI184273_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184273_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184273_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184273_s0.sdf