CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186942_s0 (101414)

Formula C₃₄H₆₂NO₁₁P

MW 691.84

InChIKey ORJJIZYMQMCWMN-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.56

logP 6.4907

PSA 175.7

MR 184.477

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -591.7392

PM7_Total_Energy_ev -8626.95533

PM7_Electronic_Energy_ev -108011.56782

PM7_Dipole_Debye 15.4033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 593.73

PM7_COSMO_Volue_cubic_ang 920.18

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.5671885535967056

OPENEYE_Name [(2~{R})-2-[(~{E},5~{R})-7-carboxy-5-hydroxy-hept-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O)C(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C34H62NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,30-31,36H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/f/h37H

InChI_3D 1S/C34H62NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,30-31,36H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/p+1/b13-12-,25-24+/t30-,31-/m1/s1

AuxInfo 1/2/N:8,9,10,11,16,21,25,27,23,18,13,4,3,12,17,22,26,24,19,20,28,14,15,2,1,29,30,31,32,33,34,5,6,7,35,42,37,41,38,39,36,40,43,45,46,44,47/E:(2,3,4)(37,38)(41,42)/F:8,9,10,11,16,21,25,27,23,18,13,4,3,12,17,22,26,24,19,20,28,14,15,2,1,29,30,31,32,33,34,5,6,7,35,42,41,37,38,39,36,40,43,45,46,44,47/E:(2,3,4)(41,42)/CRV:35+1,41-1/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;;;s3;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22s24;s23s25;s20;;s29;;;s2s28;s31s32;s9s10s11s29;;d5;d6;d7;;s5;s33;s6s31;s7s34;s30;s32;s36d40s45s46;s1;s2;s3;s4;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;s30;s31;s31;s32;s32;s33;s34;s41;s42;/rC:;-.5,-.866,0;-7.866,-10.5,0;-7,-11,0;-.5,.866,0;-7.866,-2.5,0;-5.5,-.866,0;-7,-19,0;-7,8,0;-8,7,0;-6,7,0;-7.866,-9.5,0;-7,-12,0;-7.866,-3.5,0;-4.5,-.866,0;-7,-18,0;-7.866,-8.5,0;-7,-13,0;-7.866,-4.5,0;-3.5,-.866,0;-7,-17,0;-7.866,-7.5,0;-7,-14,0;-7.866,-5.5,0;-7,-16,0;-7.866,-6.5,0;-7,-15,0;-2.5,-.866,0;-7,6,0;-7,5,0;-7,-1,0;-7,1,0;-1.5,-.866,0;-7,0,0;-7,7,0;-6,3,0;-1.5,.866,0;-8.7321,-2,0;-6,-1.7321,0;-8,3,0;0,1.7321,0;-1.5,-1.866,0;-7,-2,0;-6,0,0;-7,4,0;-7,2,0;-7,3,0;.5,0,0;-.25,-1.299,0;-8.299,-10.75,0;-6.567,-10.75,0;-7.5,-19,0;-6.5,-19,0;-7,-19.5,0;-6.5,8,0;-7.5,8,0;-7,8.5,0;-8,7.5,0;-8,6.5,0;-8.5,7,0;-6,6.5,0;-6,7.5,0;-5.5,7,0;-7.366,-9.5,0;-8.366,-9.5,0;-7.5,-12,0;-6.5,-12,0;-8.366,-3.5,0;-7.366,-3.5,0;-4.5,-1.366,0;-4.5,-.366,0;-6.5,-18,0;-7.5,-18,0;-7.366,-8.5,0;-8.366,-8.5,0;-7.5,-13,0;-6.5,-13,0;-8.366,-4.5,0;-7.366,-4.5,0;-3.5,-.366,0;-3.5,-1.366,0;-6.5,-17,0;-7.5,-17,0;-7.366,-7.5,0;-8.366,-7.5,0;-7.5,-14,0;-6.5,-14,0;-8.366,-5.5,0;-7.366,-5.5,0;-6.5,-16,0;-7.5,-16,0;-7.366,-6.5,0;-8.366,-6.5,0;-7.5,-15,0;-6.5,-15,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,6,0;-7.5,6,0;-7.5,5,0;-6.5,5,0;-7.5,-1,0;-6.5,-1,0;-6.5,1,0;-7.5,1,0;-1.5,-.366,0;-7.5,0,0;-.25,2.1651,0;-1.067,-2.116,0;

Duplicates ChEBI186942_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186942_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186942_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186942_s0.sdf

Formula	C₃₄H₆₂NO₁₁P
MW	691.84
InChIKey	ORJJIZYMQMCWMN-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.56
logP	6.4907
PSA	175.7
MR	184.477
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-591.7392
PM7_Total_Energy_ev	-8626.95533
PM7_Electronic_Energy_ev	-108011.56782
PM7_Dipole_Debye	15.4033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	593.73
PM7_COSMO_Volue_cubic_ang	920.18
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.5671885535967056
OPENEYE_Name	[(2~{R})-2-[(~{E},5~{R})-7-carboxy-5-hydroxy-hept-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O)C(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C34H62NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,30-31,36H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/f/h37H
InChI_3D	1S/C34H62NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,30-31,36H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/p+1/b13-12-,25-24+/t30-,31-/m1/s1
AuxInfo	1/2/N:8,9,10,11,16,21,25,27,23,18,13,4,3,12,17,22,26,24,19,20,28,14,15,2,1,29,30,31,32,33,34,5,6,7,35,42,37,41,38,39,36,40,43,45,46,44,47/E:(2,3,4)(37,38)(41,42)/F:8,9,10,11,16,21,25,27,23,18,13,4,3,12,17,22,26,24,19,20,28,14,15,2,1,29,30,31,32,33,34,5,6,7,35,42,41,37,38,39,36,40,43,45,46,44,47/E:(2,3,4)(41,42)/CRV:35+1,41-1/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;;;s3;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22s24;s23s25;s20;;s29;;;s2s28;s31s32;s9s10s11s29;;d5;d6;d7;;s5;s33;s6s31;s7s34;s30;s32;s36d40s45s46;s1;s2;s3;s4;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;s30;s31;s31;s32;s32;s33;s34;s41;s42;/rC:;-.5,-.866,0;-7.866,-10.5,0;-7,-11,0;-.5,.866,0;-7.866,-2.5,0;-5.5,-.866,0;-7,-19,0;-7,8,0;-8,7,0;-6,7,0;-7.866,-9.5,0;-7,-12,0;-7.866,-3.5,0;-4.5,-.866,0;-7,-18,0;-7.866,-8.5,0;-7,-13,0;-7.866,-4.5,0;-3.5,-.866,0;-7,-17,0;-7.866,-7.5,0;-7,-14,0;-7.866,-5.5,0;-7,-16,0;-7.866,-6.5,0;-7,-15,0;-2.5,-.866,0;-7,6,0;-7,5,0;-7,-1,0;-7,1,0;-1.5,-.866,0;-7,0,0;-7,7,0;-6,3,0;-1.5,.866,0;-8.7321,-2,0;-6,-1.7321,0;-8,3,0;0,1.7321,0;-1.5,-1.866,0;-7,-2,0;-6,0,0;-7,4,0;-7,2,0;-7,3,0;.5,0,0;-.25,-1.299,0;-8.299,-10.75,0;-6.567,-10.75,0;-7.5,-19,0;-6.5,-19,0;-7,-19.5,0;-6.5,8,0;-7.5,8,0;-7,8.5,0;-8,7.5,0;-8,6.5,0;-8.5,7,0;-6,6.5,0;-6,7.5,0;-5.5,7,0;-7.366,-9.5,0;-8.366,-9.5,0;-7.5,-12,0;-6.5,-12,0;-8.366,-3.5,0;-7.366,-3.5,0;-4.5,-1.366,0;-4.5,-.366,0;-6.5,-18,0;-7.5,-18,0;-7.366,-8.5,0;-8.366,-8.5,0;-7.5,-13,0;-6.5,-13,0;-8.366,-4.5,0;-7.366,-4.5,0;-3.5,-.366,0;-3.5,-1.366,0;-6.5,-17,0;-7.5,-17,0;-7.366,-7.5,0;-8.366,-7.5,0;-7.5,-14,0;-6.5,-14,0;-8.366,-5.5,0;-7.366,-5.5,0;-6.5,-16,0;-7.5,-16,0;-7.366,-6.5,0;-8.366,-6.5,0;-7.5,-15,0;-6.5,-15,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,6,0;-7.5,6,0;-7.5,5,0;-6.5,5,0;-7.5,-1,0;-6.5,-1,0;-6.5,1,0;-7.5,1,0;-1.5,-.366,0;-7.5,0,0;-.25,2.1651,0;-1.067,-2.116,0;
Duplicates	ChEBI186942_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186942_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186942_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186942_s0.sdf