CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183520_s0_p7 (98333)

Formula C₃₂H₅₉NO₁₀P

MW 648.79

InChIKey KHCDOGCXPPEYDV-TUUANUGUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.93

logP 6.6697

PSA 183.11

MR 175.766

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.16121

PM7_Total_Energy_ev -8049.68435

PM7_Electronic_Energy_ev -96177.27983

PM7_Dipole_Debye 13.97045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.671

PM7_LUMO_Energy_ev 2.977

PM7_COSMO_Area_square_ang 570.33

PM7_COSMO_Volue_cubic_ang 867.81

PM7_Electron_Affinity_ev -2.977

PM7_Ionization_Energy_ev 5.671

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -1.347

PM7_Electronigativity_ev 1.347

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 0.20980677613321

OPENEYE_Name 9-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-9-oxo-nonanoate

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

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

InChI 1/C32H60NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)40-27-29(28-42-44(38,39)41-26-25-33)43-32(37)24-21-18-15-16-19-22-30(34)35/h9-10,29H,2-8,11-28,33H2,1H3,(H,34,35)(H,38,39)/p-1/fC32H59NO10P/h33H/q-1

InChI_3D 1S/C32H60NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)40-27-29(28-42-44(38,39)41-26-25-33)43-32(37)24-21-18-15-16-19-22-30(34)35/h9-10,29H,2-8,11-28,33H2,1H3,(H,34,35)(H,38,39)/p+1/b10-9-/t29-/m1/s1

AuxInfo 1/1/N:6,12,18,24,26,20,14,8,2,1,7,13,19,25,27,21,22,23,15,16,17,9,10,11,28,29,30,31,32,3,4,5,33,34,38,35,36,37,39,40,42,43,41,44/E:(34,35)(38,39)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s24;s21s23;;s28;;;s30s31;s28;d3;d4;d5;;s3;;s4s30;s5s32;s29;s31;d37s39s42s43;s1;s2;s6;s6;s6;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;s30;s31;s31;s32;s33;s33;s33;/rC:;-.5,-.866,0;-13.7942,3.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-12.9282,3.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.0622,4.1603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-11.1962,4.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-14.6603,3.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8.366,10.7583,0;-13.7942,2.1603,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5801,5.5933,0;-10.0801,4.7272,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;

Duplicates ChEBI183520_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183520_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183520_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183520_s0_p7.sdf

Formula	C₃₂H₅₉NO₁₀P
MW	648.79
InChIKey	KHCDOGCXPPEYDV-TUUANUGUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.93
logP	6.6697
PSA	183.11
MR	175.766
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.16121
PM7_Total_Energy_ev	-8049.68435
PM7_Electronic_Energy_ev	-96177.27983
PM7_Dipole_Debye	13.97045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.671
PM7_LUMO_Energy_ev	2.977
PM7_COSMO_Area_square_ang	570.33
PM7_COSMO_Volue_cubic_ang	867.81
PM7_Electron_Affinity_ev	-2.977
PM7_Ionization_Energy_ev	5.671
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-1.347
PM7_Electronigativity_ev	1.347
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	0.20980677613321
OPENEYE_Name	9-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-9-oxo-nonanoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C32H60NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)40-27-29(28-42-44(38,39)41-26-25-33)43-32(37)24-21-18-15-16-19-22-30(34)35/h9-10,29H,2-8,11-28,33H2,1H3,(H,34,35)(H,38,39)/p-1/fC32H59NO10P/h33H/q-1
InChI_3D	1S/C32H60NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)40-27-29(28-42-44(38,39)41-26-25-33)43-32(37)24-21-18-15-16-19-22-30(34)35/h9-10,29H,2-8,11-28,33H2,1H3,(H,34,35)(H,38,39)/p+1/b10-9-/t29-/m1/s1
AuxInfo	1/1/N:6,12,18,24,26,20,14,8,2,1,7,13,19,25,27,21,22,23,15,16,17,9,10,11,28,29,30,31,32,3,4,5,33,34,38,35,36,37,39,40,42,43,41,44/E:(34,35)(38,39)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s24;s21s23;;s28;;;s30s31;s28;d3;d4;d5;;s3;;s4s30;s5s32;s29;s31;d37s39s42s43;s1;s2;s6;s6;s6;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;s30;s31;s31;s32;s33;s33;s33;/rC:;-.5,-.866,0;-13.7942,3.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-12.9282,3.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.0622,4.1603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-11.1962,4.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-14.6603,3.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8.366,10.7583,0;-13.7942,2.1603,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5801,5.5933,0;-10.0801,4.7272,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;
Duplicates	ChEBI183520_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183520_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183520_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183520_s0_p7.sdf