CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185378_s0 (100010)

Formula C₃₄H₆₀NO₁₁P

MW 689.82

InChIKey WBZDEIQBKMWQFC-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.58

logP 6.6989

PSA 172.54

MR 183.516

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.88355

PM7_Total_Energy_ev -8599.55296

PM7_Electronic_Energy_ev -103335.44571

PM7_Dipole_Debye 14.67375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 611.18

PM7_COSMO_Volue_cubic_ang 931.87

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 6.591

PM7_Global_Hardness_ev 3.2955

PM7_Global_Softness_ev 0.30344409042633896

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.823875

PM7_Electrophilicity_ev 3.422508003337885

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

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

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

InChI 1/C34H60NO11P/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/h12-13,24-25,31H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/f/h37H

InChI_3D 1S/C34H60NO11P/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/h12-13,24-25,31H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/p+1/b13-12-,25-24+/t31-/m1/s1

AuxInfo 1/2/N:9,10,11,12,18,23,27,29,25,20,14,4,3,13,19,24,28,26,22,21,15,16,17,1,2,30,31,32,33,5,34,6,7,8,35,37,38,42,39,40,36,41,43,45,46,44,47/E:(2,3,4)(37,38)(41,42)/F:9,10,11,12,18,23,27,29,25,20,14,4,3,13,19,24,28,26,22,21,15,16,17,1,2,30,31,32,33,5,34,6,7,8,35,37,42,38,39,40,36,41,43,45,46,44,47/E:(2,3,4)(41,42)/CRV:35+1,41-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;;;s3;s4;s5;s7;s8;s9;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24s26;s25s27;;s30;;;s32s33;s10s11s12s30;;d5;d6;d7;d8;;s6;s7s32;s8s34;s31;s33;s36d41s45s46;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s42;/rC:;-.5,-.866,0;-6.866,10.5,0;-6,11,0;-.5,.866,0;0,-1.7321,0;-6.866,2.5,0;-4.5,.866,0;-6,19,0;-6,-8,0;-7,-7,0;-5,-7,0;-6.866,9.5,0;-6,12,0;-1.5,.866,0;-6.866,3.5,0;-3.5,.866,0;-6,18,0;-6.866,8.5,0;-6,13,0;-2.5,.866,0;-6.866,4.5,0;-6,17,0;-6.866,7.5,0;-6,14,0;-6.866,5.5,0;-6,16,0;-6.866,6.5,0;-6,15,0;-6,-6,0;-6,-5,0;-6,1,0;-6,-1,0;-6,0,0;-6,-7,0;-5,-3,0;0,1.7321,0;1,-1.7321,0;-7.7321,2,0;-5,1.7321,0;-7,-3,0;-.5,-2.5981,0;-6,2,0;-5,0,0;-6,-4,0;-6,-2,0;-6,-3,0;.5,0,0;-1,-.866,0;-7.299,10.75,0;-5.567,10.75,0;-6.5,19,0;-5.5,19,0;-6,19.5,0;-5.5,-8,0;-6.5,-8,0;-6,-8.5,0;-7,-7.5,0;-7,-6.5,0;-7.5,-7,0;-5,-6.5,0;-5,-7.5,0;-4.5,-7,0;-6.366,9.5,0;-7.366,9.5,0;-6.5,12,0;-5.5,12,0;-1.5,.366,0;-1.5,1.366,0;-7.366,3.5,0;-6.366,3.5,0;-3.5,1.366,0;-3.5,.366,0;-5.5,18,0;-6.5,18,0;-6.366,8.5,0;-7.366,8.5,0;-6.5,13,0;-5.5,13,0;-2.5,.366,0;-2.5,1.366,0;-7.366,4.5,0;-6.366,4.5,0;-5.5,17,0;-6.5,17,0;-6.366,7.5,0;-7.366,7.5,0;-6.5,14,0;-5.5,14,0;-7.366,5.5,0;-6.366,5.5,0;-5.5,16,0;-6.5,16,0;-6.366,6.5,0;-7.366,6.5,0;-6.5,15,0;-5.5,15,0;-5.5,-6,0;-6.5,-6,0;-6.5,-5,0;-5.5,-5,0;-6.5,1,0;-5.5,1,0;-5.5,-1,0;-6.5,-1,0;-6.5,0,0;-.25,-3.0311,0;

Duplicates ChEBI185378_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185378_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185378_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185378_s0.sdf

Formula	C₃₄H₆₀NO₁₁P
MW	689.82
InChIKey	WBZDEIQBKMWQFC-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.58
logP	6.6989
PSA	172.54
MR	183.516
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.88355
PM7_Total_Energy_ev	-8599.55296
PM7_Electronic_Energy_ev	-103335.44571
PM7_Dipole_Debye	14.67375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	611.18
PM7_COSMO_Volue_cubic_ang	931.87
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	6.591
PM7_Global_Hardness_ev	3.2955
PM7_Global_Softness_ev	0.30344409042633896
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.823875
PM7_Electrophilicity_ev	3.422508003337885
OPENEYE_Name	[(2~{R})-2-[(~{E})-7-carboxy-5-oxo-hept-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C34H60NO11P/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/h12-13,24-25,31H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/f/h37H
InChI_3D	1S/C34H60NO11P/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/h12-13,24-25,31H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/p+1/b13-12-,25-24+/t31-/m1/s1
AuxInfo	1/2/N:9,10,11,12,18,23,27,29,25,20,14,4,3,13,19,24,28,26,22,21,15,16,17,1,2,30,31,32,33,5,34,6,7,8,35,37,38,42,39,40,36,41,43,45,46,44,47/E:(2,3,4)(37,38)(41,42)/F:9,10,11,12,18,23,27,29,25,20,14,4,3,13,19,24,28,26,22,21,15,16,17,1,2,30,31,32,33,5,34,6,7,8,35,37,42,38,39,40,36,41,43,45,46,44,47/E:(2,3,4)(41,42)/CRV:35+1,41-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;;;s3;s4;s5;s7;s8;s9;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24s26;s25s27;;s30;;;s32s33;s10s11s12s30;;d5;d6;d7;d8;;s6;s7s32;s8s34;s31;s33;s36d41s45s46;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s42;/rC:;-.5,-.866,0;-6.866,10.5,0;-6,11,0;-.5,.866,0;0,-1.7321,0;-6.866,2.5,0;-4.5,.866,0;-6,19,0;-6,-8,0;-7,-7,0;-5,-7,0;-6.866,9.5,0;-6,12,0;-1.5,.866,0;-6.866,3.5,0;-3.5,.866,0;-6,18,0;-6.866,8.5,0;-6,13,0;-2.5,.866,0;-6.866,4.5,0;-6,17,0;-6.866,7.5,0;-6,14,0;-6.866,5.5,0;-6,16,0;-6.866,6.5,0;-6,15,0;-6,-6,0;-6,-5,0;-6,1,0;-6,-1,0;-6,0,0;-6,-7,0;-5,-3,0;0,1.7321,0;1,-1.7321,0;-7.7321,2,0;-5,1.7321,0;-7,-3,0;-.5,-2.5981,0;-6,2,0;-5,0,0;-6,-4,0;-6,-2,0;-6,-3,0;.5,0,0;-1,-.866,0;-7.299,10.75,0;-5.567,10.75,0;-6.5,19,0;-5.5,19,0;-6,19.5,0;-5.5,-8,0;-6.5,-8,0;-6,-8.5,0;-7,-7.5,0;-7,-6.5,0;-7.5,-7,0;-5,-6.5,0;-5,-7.5,0;-4.5,-7,0;-6.366,9.5,0;-7.366,9.5,0;-6.5,12,0;-5.5,12,0;-1.5,.366,0;-1.5,1.366,0;-7.366,3.5,0;-6.366,3.5,0;-3.5,1.366,0;-3.5,.366,0;-5.5,18,0;-6.5,18,0;-6.366,8.5,0;-7.366,8.5,0;-6.5,13,0;-5.5,13,0;-2.5,.366,0;-2.5,1.366,0;-7.366,4.5,0;-6.366,4.5,0;-5.5,17,0;-6.5,17,0;-6.366,7.5,0;-7.366,7.5,0;-6.5,14,0;-5.5,14,0;-7.366,5.5,0;-6.366,5.5,0;-5.5,16,0;-6.5,16,0;-6.366,6.5,0;-7.366,6.5,0;-6.5,15,0;-5.5,15,0;-5.5,-6,0;-6.5,-6,0;-6.5,-5,0;-5.5,-5,0;-6.5,1,0;-5.5,1,0;-5.5,-1,0;-6.5,-1,0;-6.5,0,0;-.25,-3.0311,0;
Duplicates	ChEBI185378_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185378_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185378_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185378_s0.sdf