CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187186_s0 (101628)

Formula C₁₈H₃₈NO₆P

MW 395.48

InChIKey XNDMKOYJBQLIFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.1204

PSA 95.03

MR 104.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.27595

PM7_Total_Energy_ev -4858.62427

PM7_Electronic_Energy_ev -39473.5463

PM7_Dipole_Debye 16.15267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.902

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 456.13

PM7_COSMO_Volue_cubic_ang 515.14

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 7.902

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 2.514706743353079

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

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

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

InChI 1/C18H38NO6P/c1-5-6-7-8-9-10-11-12-14-23-16-18(20)17-25-26(21,22)24-15-13-19(2,3)4/h5,18,20H,1,6-17H2,2-4H3

InChI_3D 1S/C18H38NO6P/c1-5-6-7-8-9-10-11-12-14-23-16-18(20)17-25-26(21,22)24-15-13-19(2,3)4/h5,18,20H,1,6-17H2,2-4H3/p+1/t18-/m1/s1

AuxInfo 1/0/N:1,3,4,5,2,6,7,8,9,10,11,12,13,14,15,16,17,18,19,22,20,21,23,24,25,26/E:(2,3,4)(21,22)/CRV:19+1,21-1/rA:64cCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2;s6;s7;s8;s9;s10;s11;;s12;s13;;;s16s17;s3s4s5s13;;;s18;s14s16;s15;s17;s20d21s24s25;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s22;/rC:;1,0,0;-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;-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;-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;-7.4103,4.567,0;

Duplicates ChEBI187186_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187186_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187186_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187186_s0.sdf

Formula	C₁₈H₃₈NO₆P
MW	395.48
InChIKey	XNDMKOYJBQLIFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.1204
PSA	95.03
MR	104.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.27595
PM7_Total_Energy_ev	-4858.62427
PM7_Electronic_Energy_ev	-39473.5463
PM7_Dipole_Debye	16.15267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.902
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	456.13
PM7_COSMO_Volue_cubic_ang	515.14
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	7.902
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	2.514706743353079
OPENEYE_Name	[(2~{R})-3-dec-9-enoxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	C=CCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C18H38NO6P/c1-5-6-7-8-9-10-11-12-14-23-16-18(20)17-25-26(21,22)24-15-13-19(2,3)4/h5,18,20H,1,6-17H2,2-4H3
InChI_3D	1S/C18H38NO6P/c1-5-6-7-8-9-10-11-12-14-23-16-18(20)17-25-26(21,22)24-15-13-19(2,3)4/h5,18,20H,1,6-17H2,2-4H3/p+1/t18-/m1/s1
AuxInfo	1/0/N:1,3,4,5,2,6,7,8,9,10,11,12,13,14,15,16,17,18,19,22,20,21,23,24,25,26/E:(2,3,4)(21,22)/CRV:19+1,21-1/rA:64cCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2;s6;s7;s8;s9;s10;s11;;s12;s13;;;s16s17;s3s4s5s13;;;s18;s14s16;s15;s17;s20d21s24s25;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s22;/rC:;1,0,0;-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;-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;-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;-7.4103,4.567,0;
Duplicates	ChEBI187186_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187186_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187186_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187186_s0.sdf