CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188200_s0_p0 (102556)

Formula C₂₄H₄₈NO₆P

MW 477.62

InChIKey QKXTUVCRMVYDML-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 26

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 6.7077

PSA 121.05

MR 133.483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.80535

PM7_Total_Energy_ev -5732.6603

PM7_Electronic_Energy_ev -55665.8137

PM7_Dipole_Debye 3.98869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 508.37

PM7_COSMO_Volue_cubic_ang 664.76

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.6778311673762043

OPENEYE_Name 2-aminoethyl [(2~{R})-2-hydroxy-3-[(1~{Z},12~{Z})-nonadeca-1,12-dienoxy]propyl] hydrogen phosphate

SMILES C(=CCCCCCCCCCC=COCC(COP(=O)(O)OCCN)O)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OCCN)O)O

InChI 1/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/b8-7-,20-18-/t24-/m1/s1

AuxInfo 1/1/N:5,9,13,14,10,6,1,2,7,11,15,17,19,18,16,12,8,3,20,4,21,22,23,24,25,27,26,28,29,30,31,32/E:(27,28)/F:5,9,13,14,10,6,1,2,7,11,15,17,19,18,16,12,8,3,20,4,21,22,23,24,25,27,28,26,29,30,31,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s2;s3;s5;s6;s7;s8;s9;s10s13;s11;s12;s15;s16;s17s18;;s20;;;s22s23;s20;;s24;;s4s22;s21;s23;d26s28s30s31;s1;s2;s3;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;s24;s25;s25;s27;s28;/rC:;-.5,-.866,0;4.5,-9.5263,0;4,-10.3923,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4.5981,-17.0885,0;3.732,-16.5885,0;4,-12.1244,0;3,-13.8564,0;3.5,-12.9904,0;5.4641,-17.5885,0;1.5,-16.4545,0;4.366,-13.4904,0;1.134,-15.0885,0;4.5,-11.2583,0;2.866,-16.0885,0;2.5,-14.7224,0;2,-15.5885,0;.5,0,0;-1,-.866,0;5,-9.5263,0;3.5,-10.3923,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;4.8481,-16.6554,0;4.3481,-17.5215,0;3.482,-17.0215,0;3.982,-16.1554,0;3.567,-11.8744,0;4.433,-12.3744,0;3.433,-14.1064,0;2.567,-13.6064,0;3.067,-12.7404,0;5.8971,-17.3385,0;5.4641,-18.0885,0;4.799,-13.2404,0;.701,-15.3385,0;

Duplicates ChEBI188200_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p0.sdf

Formula	C₂₄H₄₈NO₆P
MW	477.62
InChIKey	QKXTUVCRMVYDML-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	26
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	6.7077
PSA	121.05
MR	133.483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.80535
PM7_Total_Energy_ev	-5732.6603
PM7_Electronic_Energy_ev	-55665.8137
PM7_Dipole_Debye	3.98869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	508.37
PM7_COSMO_Volue_cubic_ang	664.76
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.6778311673762043
OPENEYE_Name	2-aminoethyl [(2~{R})-2-hydroxy-3-[(1~{Z},12~{Z})-nonadeca-1,12-dienoxy]propyl] hydrogen phosphate
SMILES	C(=CCCCCCCCCCC=COCC(COP(=O)(O)OCCN)O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCC/C=COC[C@H](CO[P@](=O)(OCCN)O)O
InChI	1/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25/h7-8,18,20,24,26H,2-6,9-17,19,21-23,25H2,1H3,(H,27,28)/b8-7-,20-18-/t24-/m1/s1
AuxInfo	1/1/N:5,9,13,14,10,6,1,2,7,11,15,17,19,18,16,12,8,3,20,4,21,22,23,24,25,27,26,28,29,30,31,32/E:(27,28)/F:5,9,13,14,10,6,1,2,7,11,15,17,19,18,16,12,8,3,20,4,21,22,23,24,25,27,28,26,29,30,31,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s2;s3;s5;s6;s7;s8;s9;s10s13;s11;s12;s15;s16;s17s18;;s20;;;s22s23;s20;;s24;;s4s22;s21;s23;d26s28s30s31;s1;s2;s3;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;s24;s25;s25;s27;s28;/rC:;-.5,-.866,0;4.5,-9.5263,0;4,-10.3923,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4.5981,-17.0885,0;3.732,-16.5885,0;4,-12.1244,0;3,-13.8564,0;3.5,-12.9904,0;5.4641,-17.5885,0;1.5,-16.4545,0;4.366,-13.4904,0;1.134,-15.0885,0;4.5,-11.2583,0;2.866,-16.0885,0;2.5,-14.7224,0;2,-15.5885,0;.5,0,0;-1,-.866,0;5,-9.5263,0;3.5,-10.3923,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;4.8481,-16.6554,0;4.3481,-17.5215,0;3.482,-17.0215,0;3.982,-16.1554,0;3.567,-11.8744,0;4.433,-12.3744,0;3.433,-14.1064,0;2.567,-13.6064,0;3.067,-12.7404,0;5.8971,-17.3385,0;5.4641,-18.0885,0;4.799,-13.2404,0;.701,-15.3385,0;
Duplicates	ChEBI188200_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188200_s0_p0.sdf