CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186356_s0 (100895)

Formula C₂₀H₄₀NO₇P

MW 437.51

InChIKey BPFZLUFVUFISLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.6912

PSA 101.1

MR 114.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.60767

PM7_Total_Energy_ev -5426.85213

PM7_Electronic_Energy_ev -45966.29089

PM7_Dipole_Debye 16.56435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 508.7

PM7_COSMO_Volue_cubic_ang 559.42

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 2.6045633798004646

OPENEYE_Name [(2~{R})-2-acetoxy-3-dec-9-enoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

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

InChI 1/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3

InChI_3D 1S/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3/p+1/t20-/m1/s1

AuxInfo 1/0/N:1,4,5,6,7,2,8,9,10,11,12,13,14,15,16,17,18,19,3,20,21,23,22,24,26,27,28,25,29/E:(3,4,5)(23,24)/CRV:21+1,23-1/rA:69cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s2;s8;s9;s10;s11;s12;s13;;s14;s15;;;s18s19;s5s6s7s15;;d3;;s3s20;s16s18;s17;s19;s22d24s27s28;s1;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;/rC:;1,0,0;-7.1603,4.134,0;-7.6603,3.2679,0;-14.0885,9.866,0;-12.7224,10.2321,0;-13.7224,8.5,0;1.5,.866,0;.634,1.366,0;-.2321,1.866,0;-1.0981,2.366,0;-1.9641,2.866,0;-2.8301,3.366,0;-3.6962,3.866,0;-12.3564,8.866,0;-4.5622,4.366,0;-11.4904,8.366,0;-6.2942,5.366,0;-8.0263,6.366,0;-7.1603,5.866,0;-13.2224,9.366,0;-10.2583,6.5,0;-6.1603,4.134,0;-9.2583,8.232,0;-7.6603,5,0;-5.4282,4.866,0;-10.6244,7.866,0;-8.8923,6.866,0;-9.7583,7.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-8.0933,3.5179,0;-7.2272,3.0179,0;-7.9103,2.8349,0;-14.3385,9.433,0;-13.8385,10.299,0;-14.5215,10.116,0;-13.1554,10.4821,0;-12.2894,9.9821,0;-12.4724,10.6651,0;-13.2894,8.25,0;-14.1554,8.75,0;-13.9724,8.067,0;1.933,.616,0;1.75,1.299,0;.884,1.799,0;.384,.933,0;.0179,2.299,0;-.4821,1.433,0;-.8481,2.799,0;-1.3481,1.933,0;-1.7141,3.299,0;-2.2141,2.433,0;-2.5801,3.799,0;-3.0801,2.933,0;-3.9462,3.433,0;-3.4462,4.299,0;-12.6064,8.433,0;-12.1064,9.299,0;-4.8122,3.933,0;-4.3122,4.799,0;-11.2404,8.799,0;-11.7404,7.933,0;-6.0442,5.799,0;-6.5442,4.933,0;-8.2763,5.933,0;-7.7763,6.799,0;-6.9103,6.299,0;

Duplicates ChEBI186356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186356_s0.sdf

Formula	C₂₀H₄₀NO₇P
MW	437.51
InChIKey	BPFZLUFVUFISLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.6912
PSA	101.1
MR	114.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.60767
PM7_Total_Energy_ev	-5426.85213
PM7_Electronic_Energy_ev	-45966.29089
PM7_Dipole_Debye	16.56435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	508.7
PM7_COSMO_Volue_cubic_ang	559.42
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	2.6045633798004646
OPENEYE_Name	[(2~{R})-2-acetoxy-3-dec-9-enoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Canonical_SMILES	C=CCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3
InChI_3D	1S/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3/p+1/t20-/m1/s1
AuxInfo	1/0/N:1,4,5,6,7,2,8,9,10,11,12,13,14,15,16,17,18,19,3,20,21,23,22,24,26,27,28,25,29/E:(3,4,5)(23,24)/CRV:21+1,23-1/rA:69cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s2;s8;s9;s10;s11;s12;s13;;s14;s15;;;s18s19;s5s6s7s15;;d3;;s3s20;s16s18;s17;s19;s22d24s27s28;s1;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;/rC:;1,0,0;-7.1603,4.134,0;-7.6603,3.2679,0;-14.0885,9.866,0;-12.7224,10.2321,0;-13.7224,8.5,0;1.5,.866,0;.634,1.366,0;-.2321,1.866,0;-1.0981,2.366,0;-1.9641,2.866,0;-2.8301,3.366,0;-3.6962,3.866,0;-12.3564,8.866,0;-4.5622,4.366,0;-11.4904,8.366,0;-6.2942,5.366,0;-8.0263,6.366,0;-7.1603,5.866,0;-13.2224,9.366,0;-10.2583,6.5,0;-6.1603,4.134,0;-9.2583,8.232,0;-7.6603,5,0;-5.4282,4.866,0;-10.6244,7.866,0;-8.8923,6.866,0;-9.7583,7.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-8.0933,3.5179,0;-7.2272,3.0179,0;-7.9103,2.8349,0;-14.3385,9.433,0;-13.8385,10.299,0;-14.5215,10.116,0;-13.1554,10.4821,0;-12.2894,9.9821,0;-12.4724,10.6651,0;-13.2894,8.25,0;-14.1554,8.75,0;-13.9724,8.067,0;1.933,.616,0;1.75,1.299,0;.884,1.799,0;.384,.933,0;.0179,2.299,0;-.4821,1.433,0;-.8481,2.799,0;-1.3481,1.933,0;-1.7141,3.299,0;-2.2141,2.433,0;-2.5801,3.799,0;-3.0801,2.933,0;-3.9462,3.433,0;-3.4462,4.299,0;-12.6064,8.433,0;-12.1064,9.299,0;-4.8122,3.933,0;-4.3122,4.799,0;-11.2404,8.799,0;-11.7404,7.933,0;-6.0442,5.799,0;-6.5442,4.933,0;-8.2763,5.933,0;-7.7763,6.799,0;-6.9103,6.299,0;
Duplicates	ChEBI186356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186356_s0.sdf