CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184242_s0 (98974)

Formula C₂₇H₅₆NO₇P

MW 537.72

InChIKey NKQXYSXRVZRIRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 28

Unbranched_Chain 19

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 2

XLogP3 0

XLogP 7.04

logP 6.6459

PSA 101.1

MR 148.643

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.76589

PM7_Total_Energy_ev -6504.54716

PM7_Electronic_Energy_ev -65146.21489

PM7_Dipole_Debye 17.89472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 606.39

PM7_COSMO_Volue_cubic_ang 759.55

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 2.604875476320087

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

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

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

InChI 1/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(35-26(2)29)25-34-36(30,31)33-23-21-28(3,4)5/h27H,6-25H2,1-5H3

InChI_3D 1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(35-26(2)29)25-34-36(30,31)33-23-21-28(3,4)5/h27H,6-25H2,1-5H3/p+1/t27-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,27,28,30,29,31,33,34,35,32,36/E:(3,4,5)(30,31)/CRV:28+1,30-1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s4s5s6s22;;d1;;s1s27;s23s25;s24;s26;s29d31s34s35;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;/rC:;-.5,-.866,0;-20.5,.866,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-19.5,.866,0;-18.5,.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;3.5,1.866,0;-4.5,.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;.5,2.866,0;-.5,.866,0;-3.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-20.5,1.366,0;-20.5,.366,0;-21,.866,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-19.5,.366,0;-19.5,1.366,0;-18.5,1.366,0;-18.5,.366,0;-17.5,1.366,0;-17.5,.366,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-10.5,.366,0;-10.5,1.366,0;-9.5,.366,0;-9.5,1.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;3.5,2.366,0;3.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;

Duplicates ChEBI184242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184242_s0.sdf

Formula	C₂₇H₅₆NO₇P
MW	537.72
InChIKey	NKQXYSXRVZRIRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	28
Unbranched_Chain	19
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	2
XLogP3	0
XLogP	7.04
logP	6.6459
PSA	101.1
MR	148.643
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.76589
PM7_Total_Energy_ev	-6504.54716
PM7_Electronic_Energy_ev	-65146.21489
PM7_Dipole_Debye	17.89472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	606.39
PM7_COSMO_Volue_cubic_ang	759.55
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	2.604875476320087
OPENEYE_Name	[(2~{R})-2-acetoxy-3-heptadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(35-26(2)29)25-34-36(30,31)33-23-21-28(3,4)5/h27H,6-25H2,1-5H3
InChI_3D	1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(35-26(2)29)25-34-36(30,31)33-23-21-28(3,4)5/h27H,6-25H2,1-5H3/p+1/t27-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,27,28,30,29,31,33,34,35,32,36/E:(3,4,5)(30,31)/CRV:28+1,30-1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s4s5s6s22;;d1;;s1s27;s23s25;s24;s26;s29d31s34s35;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;/rC:;-.5,-.866,0;-20.5,.866,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-19.5,.866,0;-18.5,.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;3.5,1.866,0;-4.5,.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;.5,2.866,0;-.5,.866,0;-3.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-20.5,1.366,0;-20.5,.366,0;-21,.866,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-19.5,.366,0;-19.5,1.366,0;-18.5,1.366,0;-18.5,.366,0;-17.5,1.366,0;-17.5,.366,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-10.5,.366,0;-10.5,1.366,0;-9.5,.366,0;-9.5,1.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;3.5,2.366,0;3.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;
Duplicates	ChEBI184242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184242_s0.sdf