CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187964_s0 (102329)

Formula C₂₃H₄₈NO₇P

MW 481.61

InChIKey NDLORRZUDRJBPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 9

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 4.93

logP 5.0855

PSA 101.1

MR 129.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.90769

PM7_Total_Energy_ev -5904.53795

PM7_Electronic_Energy_ev -60959.25832

PM7_Dipole_Debye 14.80274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.907

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 459.49

PM7_COSMO_Volue_cubic_ang 653.84

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 7.907

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.2255

PM7_Electronigativity_ev 4.2255

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 2.424942312915931

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

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

Canonical_SMILES CCCCCCCCO[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCC

InChI 1/C23H48NO7P/c1-6-8-10-12-13-15-18-28-22(20-29-23(25)16-14-11-9-7-2)21-31-32(26,27)30-19-17-24(3,4)5/h22H,6-21H2,1-5H3

InChI_3D 1S/C23H48NO7P/c1-6-8-10-12-13-15-18-28-22(20-29-23(25)16-14-11-9-7-2)21-31-32(26,27)30-19-17-24(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,9,8,12,11,14,13,15,16,10,17,7,18,19,20,21,22,23,1,24,26,25,27,29,28,30,31,32/E:(3,4,5)(26,27)/CRV:24+1,26-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s10s11;s12;s14;s15;s16;;s17;s18;;;s21s22;s4s5s6s18;;d1;;s1s21;s19s23;s20;s22;s25d27s30s31;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;/rC:;-3,-5.1962,0;-11.5,.866,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-2.5,-4.3301,0;-10.5,.866,0;-1,-1.7321,0;-2,-3.4641,0;-9.5,.866,0;-1.5,-2.5981,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;-2.5,6.866,0;-4.5,.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-11.5,.366,0;-11.5,1.366,0;-12,.866,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10.5,1.366,0;-10.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9.5,1.366,0;-9.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8.5,1.366,0;-8.5,.366,0;-7.5,1.366,0;-7.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;-2,6.866,0;-3,6.866,0;-4.5,.366,0;-4.5,1.366,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;

Duplicates ChEBI187964_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187964_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187964_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187964_s0.sdf

Formula	C₂₃H₄₈NO₇P
MW	481.61
InChIKey	NDLORRZUDRJBPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	9
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	4.93
logP	5.0855
PSA	101.1
MR	129.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.90769
PM7_Total_Energy_ev	-5904.53795
PM7_Electronic_Energy_ev	-60959.25832
PM7_Dipole_Debye	14.80274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.907
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	459.49
PM7_COSMO_Volue_cubic_ang	653.84
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	7.907
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.2255
PM7_Electronigativity_ev	4.2255
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	2.424942312915931
OPENEYE_Name	[(2~{R})-3-heptanoyloxy-2-octoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC
Canonical_SMILES	CCCCCCCCO[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCC
InChI	1/C23H48NO7P/c1-6-8-10-12-13-15-18-28-22(20-29-23(25)16-14-11-9-7-2)21-31-32(26,27)30-19-17-24(3,4)5/h22H,6-21H2,1-5H3
InChI_3D	1S/C23H48NO7P/c1-6-8-10-12-13-15-18-28-22(20-29-23(25)16-14-11-9-7-2)21-31-32(26,27)30-19-17-24(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,9,8,12,11,14,13,15,16,10,17,7,18,19,20,21,22,23,1,24,26,25,27,29,28,30,31,32/E:(3,4,5)(26,27)/CRV:24+1,26-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s10s11;s12;s14;s15;s16;;s17;s18;;;s21s22;s4s5s6s18;;d1;;s1s21;s19s23;s20;s22;s25d27s30s31;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;/rC:;-3,-5.1962,0;-11.5,.866,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-2.5,-4.3301,0;-10.5,.866,0;-1,-1.7321,0;-2,-3.4641,0;-9.5,.866,0;-1.5,-2.5981,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;-2.5,6.866,0;-4.5,.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-11.5,.366,0;-11.5,1.366,0;-12,.866,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10.5,1.366,0;-10.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9.5,1.366,0;-9.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8.5,1.366,0;-8.5,.366,0;-7.5,1.366,0;-7.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;-2,6.866,0;-3,6.866,0;-4.5,.366,0;-4.5,1.366,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;
Duplicates	ChEBI187964_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187964_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187964_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187964_s0.sdf