CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186717_s0_p0_t1 (101215)

Formula C₃₀H₅₁NO₁₁P

MW 632.71

InChIKey QTBJDFHFKRDWHQ-VGBHTGBPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.76

logP 4.8445

PSA 200.18

MR 165.878

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -624.09166

PM7_Total_Energy_ev -7989.3135

PM7_Electronic_Energy_ev -92579.14065

PM7_Dipole_Debye 5.70258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.568

PM7_LUMO_Energy_ev 1.321

PM7_COSMO_Area_square_ang 529.38

PM7_COSMO_Volue_cubic_ang 814.53

PM7_Electron_Affinity_ev -1.321

PM7_Ionization_Energy_ev 5.568

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -2.1235

PM7_Electronigativity_ev 2.1235

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 0.6545583176077805

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-5-enoate

SMILES C(=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])C(=O)CCC(=O)[O-]

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=O)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,19,21,27H,2-8,11-18,20,22-25,31H2,1H3,(H,33,34)(H,37,38)/p-1/fC30H51NO11P/h31H/q-1

InChI_3D 1S/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,19,21,27H,2-8,11-18,20,22-25,31H2,1H3,(H,33,34)(H,37,38)/p+1/b10-9-,21-19+/t27-/m1/s1

AuxInfo 1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,14,12,1,13,2,26,27,28,29,5,30,7,8,6,31,34,32,36,37,35,33,38,40,41,42,39,43/E:(33,34)(37,38)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7s12;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20s22;s21s23;;s26;;;s28s29;s26;s7;;d5;d6;d7;d8;;s6s30;s8s28;s27;s29;s33d38s41s42;s1;s2;s3;s4;s9;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;s31;s31;s31;/rC:;-.5,-.866,0;-3.866,10.5,0;-3,11,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;-3.866,2.5,0;-3,19,0;-3.866,9.5,0;-3,12,0;0,1.7321,0;.5,2.5981,0;-3.866,3.5,0;-3,18,0;-3.866,8.5,0;-3,13,0;-3.866,4.5,0;-3,17,0;-3.866,7.5,0;-3,14,0;-3.866,5.5,0;-3,16,0;-3.866,6.5,0;-3,15,0;-3,-6,0;-3,-5,0;-3,1,0;-3,-1,0;-3,0,0;-3,-7,0;.5,4.3301,0;-2,-3,0;-1.5,.866,0;-2,-1.7321,0;2,3.4641,0;-4.7321,2,0;-4,-3,0;-2,0,0;-3,2,0;-3,-4,0;-3,-2,0;-3,-3,0;.5,0,0;-.25,-1.299,0;-4.299,10.75,0;-2.567,10.75,0;-3.5,19,0;-2.5,19,0;-3,19.5,0;-3.366,9.5,0;-4.366,9.5,0;-3.5,12,0;-2.5,12,0;-.433,1.9821,0;.433,1.4821,0;.933,2.3481,0;.067,2.8481,0;-4.366,3.5,0;-3.366,3.5,0;-2.5,18,0;-3.5,18,0;-3.366,8.5,0;-4.366,8.5,0;-3.5,13,0;-2.5,13,0;-4.366,4.5,0;-3.366,4.5,0;-2.5,17,0;-3.5,17,0;-3.366,7.5,0;-4.366,7.5,0;-3.5,14,0;-2.5,14,0;-4.366,5.5,0;-3.366,5.5,0;-2.5,16,0;-3.5,16,0;-3.366,6.5,0;-4.366,6.5,0;-3.5,15,0;-2.5,15,0;-2.5,-6,0;-3.5,-6,0;-3.5,-5,0;-2.5,-5,0;-3.5,1,0;-2.5,1,0;-2.5,-1,0;-3.5,-1,0;-3.5,0,0;-2.5,-7,0;-3.5,-7,0;-3,-7.5,0;

Duplicates ChEBI186717_s0_p0_t1;ChEBI186717_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t1.sdf

Formula	C₃₀H₅₁NO₁₁P
MW	632.71
InChIKey	QTBJDFHFKRDWHQ-VGBHTGBPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.76
logP	4.8445
PSA	200.18
MR	165.878
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-624.09166
PM7_Total_Energy_ev	-7989.3135
PM7_Electronic_Energy_ev	-92579.14065
PM7_Dipole_Debye	5.70258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.568
PM7_LUMO_Energy_ev	1.321
PM7_COSMO_Area_square_ang	529.38
PM7_COSMO_Volue_cubic_ang	814.53
PM7_Electron_Affinity_ev	-1.321
PM7_Ionization_Energy_ev	5.568
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-2.1235
PM7_Electronigativity_ev	2.1235
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	0.6545583176077805
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])C(=O)CCC(=O)[O-]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,19,21,27H,2-8,11-18,20,22-25,31H2,1H3,(H,33,34)(H,37,38)/p-1/fC30H51NO11P/h31H/q-1
InChI_3D	1S/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,19,21,27H,2-8,11-18,20,22-25,31H2,1H3,(H,33,34)(H,37,38)/p+1/b10-9-,21-19+/t27-/m1/s1
AuxInfo	1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,14,12,1,13,2,26,27,28,29,5,30,7,8,6,31,34,32,36,37,35,33,38,40,41,42,39,43/E:(33,34)(37,38)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7s12;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20s22;s21s23;;s26;;;s28s29;s26;s7;;d5;d6;d7;d8;;s6s30;s8s28;s27;s29;s33d38s41s42;s1;s2;s3;s4;s9;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;s31;s31;s31;/rC:;-.5,-.866,0;-3.866,10.5,0;-3,11,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;-3.866,2.5,0;-3,19,0;-3.866,9.5,0;-3,12,0;0,1.7321,0;.5,2.5981,0;-3.866,3.5,0;-3,18,0;-3.866,8.5,0;-3,13,0;-3.866,4.5,0;-3,17,0;-3.866,7.5,0;-3,14,0;-3.866,5.5,0;-3,16,0;-3.866,6.5,0;-3,15,0;-3,-6,0;-3,-5,0;-3,1,0;-3,-1,0;-3,0,0;-3,-7,0;.5,4.3301,0;-2,-3,0;-1.5,.866,0;-2,-1.7321,0;2,3.4641,0;-4.7321,2,0;-4,-3,0;-2,0,0;-3,2,0;-3,-4,0;-3,-2,0;-3,-3,0;.5,0,0;-.25,-1.299,0;-4.299,10.75,0;-2.567,10.75,0;-3.5,19,0;-2.5,19,0;-3,19.5,0;-3.366,9.5,0;-4.366,9.5,0;-3.5,12,0;-2.5,12,0;-.433,1.9821,0;.433,1.4821,0;.933,2.3481,0;.067,2.8481,0;-4.366,3.5,0;-3.366,3.5,0;-2.5,18,0;-3.5,18,0;-3.366,8.5,0;-4.366,8.5,0;-3.5,13,0;-2.5,13,0;-4.366,4.5,0;-3.366,4.5,0;-2.5,17,0;-3.5,17,0;-3.366,7.5,0;-4.366,7.5,0;-3.5,14,0;-2.5,14,0;-4.366,5.5,0;-3.366,5.5,0;-2.5,16,0;-3.5,16,0;-3.366,6.5,0;-4.366,6.5,0;-3.5,15,0;-2.5,15,0;-2.5,-6,0;-3.5,-6,0;-3.5,-5,0;-2.5,-5,0;-3.5,1,0;-2.5,1,0;-2.5,-1,0;-3.5,-1,0;-3.5,0,0;-2.5,-7,0;-3.5,-7,0;-3,-7.5,0;
Duplicates	ChEBI186717_s0_p0_t1;ChEBI186717_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t1.sdf