CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183990_s0 (98727)

Formula C₂₃H₄₈NO₅PS

MW 481.67

InChIKey BDPQVGIMLZYZQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 24

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 6.5673

PSA 107.94

MR 134.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.65779

PM7_Total_Energy_ev -5491.03637

PM7_Electronic_Energy_ev -54000.95763

PM7_Dipole_Debye 17.89113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 494.9

PM7_COSMO_Volue_cubic_ang 654

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 2.824311831318605

OPENEYE_Name 2-hexadecanoylsulfanylethyl 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)SCCOP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)SCCO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22-21-29-30(26,27)28-20-19-24(2,3)4/h5-22H2,1-4H3

InChI_3D 1S/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22-21-29-30(26,27)28-20-19-24(2,3)4/h5-22H2,1-4H3/p+1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,1,24,26,25,27,28,29,30,31/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;;s22;s3s4s5s20;;d1;;s21;s22;s25d27s28s29;s1s23;s2;s2;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-7.5,-12.9904,0;-2.5,7.866,0;-3.5,6.866,0;-1.5,6.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2.5,5.866,0;-2.5,4.866,0;-2.5,.866,0;-1.5,.866,0;-2.5,6.866,0;-1.5,2.866,0;1,0,0;-3.5,2.866,0;-2.5,3.866,0;-2.5,1.866,0;-2.5,2.866,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2,7.866,0;-3,7.866,0;-2.5,8.366,0;-3.5,7.366,0;-4,6.866,0;-3.5,6.366,0;-1.5,6.366,0;-1.5,7.366,0;-1,6.866,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2,5.866,0;-3,5.866,0;-3,4.866,0;-2,4.866,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI183990_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183990_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183990_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183990_s0.sdf

Formula	C₂₃H₄₈NO₅PS
MW	481.67
InChIKey	BDPQVGIMLZYZQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	24
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	6.5673
PSA	107.94
MR	134.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.65779
PM7_Total_Energy_ev	-5491.03637
PM7_Electronic_Energy_ev	-54000.95763
PM7_Dipole_Debye	17.89113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	494.9
PM7_COSMO_Volue_cubic_ang	654
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	2.824311831318605
OPENEYE_Name	2-hexadecanoylsulfanylethyl 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)SCCOP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)SCCO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22-21-29-30(26,27)28-20-19-24(2,3)4/h5-22H2,1-4H3
InChI_3D	1S/C23H48NO5PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)31-22-21-29-30(26,27)28-20-19-24(2,3)4/h5-22H2,1-4H3/p+1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,21,22,23,1,24,26,25,27,28,29,30,31/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;;s22;s3s4s5s20;;d1;;s21;s22;s25d27s28s29;s1s23;s2;s2;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-7.5,-12.9904,0;-2.5,7.866,0;-3.5,6.866,0;-1.5,6.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2.5,5.866,0;-2.5,4.866,0;-2.5,.866,0;-1.5,.866,0;-2.5,6.866,0;-1.5,2.866,0;1,0,0;-3.5,2.866,0;-2.5,3.866,0;-2.5,1.866,0;-2.5,2.866,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2,7.866,0;-3,7.866,0;-2.5,8.366,0;-3.5,7.366,0;-4,6.866,0;-3.5,6.366,0;-1.5,6.366,0;-1.5,7.366,0;-1,6.866,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2,5.866,0;-3,5.866,0;-3,4.866,0;-2,4.866,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI183990_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183990_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183990_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183990_s0.sdf