CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193227_s0_p7 (106595)

Formula C₂₆H₅₃NO₉P

MW 554.68

InChIKey PMNIPCXKCBLOJO-RLJAPAAZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.15

logP 4.4691

PSA 169.2

MR 148.16

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.87307

PM7_Total_Energy_ev -6935.02817

PM7_Electronic_Energy_ev -68353.46868

PM7_Dipole_Debye 16.35397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.961

PM7_LUMO_Energy_ev 3.598

PM7_COSMO_Area_square_ang 618.32

PM7_COSMO_Volue_cubic_ang 731.1

PM7_Electron_Affinity_ev -3.598

PM7_Ionization_Energy_ev 5.961

PM7_Energy_Gap_ev 9.559

PM7_Global_Hardness_ev 4.7795

PM7_Global_Softness_ev 0.20922690658018622

PM7_Chemical_Potential_ev -1.1815

PM7_Electronigativity_ev 1.1815

PM7_Back_Donation_Energy_ev -1.194875

PM7_Electrophilicity_ev 0.14603433936604246

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxynonadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCCCCCCC)OC)O)[NH3+])[O-]

Canonical_SMILES CCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC

InChI 1/C26H54NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33-2)21-34-19-23(28)20-35-37(31,32)36-22-25(27)26(29)30/h23-25,28H,3-22,27H2,1-2H3,(H,29,30)(H,31,32)/p-1/fC26H53NO9P/h27H/q-1

InChI_3D 1S/C26H54NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33-2)21-34-19-23(28)20-35-37(31,32)36-22-25(27)26(29)30/h23-25,28H,3-22,27H2,1-2H3,(H,29,30)(H,31,32)/p+1/t23-,24+,25+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,22,23,21,20,26,25,24,1,27,31,28,30,29,32,33,34,36,35,37/E:(29,30)(31,32)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;;;s1s20;s19s21;s22s23;s24;d1;;s1;s26;;s3s25;s21s22;s20;s23;d29s32s35s36;s2;s2;s2;s3;s3;s3;s4;s4;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;s26;s27;s27;s31;s27;/rC:;-12.634,-23.8827,0;-5.866,-8.1603,0;-12.134,-23.0167,0;-11.634,-22.1506,0;-11.134,-21.2846,0;-10.634,-20.4186,0;-10.134,-19.5526,0;-9.634,-18.6865,0;-9.134,-17.8205,0;-8.634,-16.9545,0;-8.134,-16.0885,0;-7.634,-15.2224,0;-7.134,-14.3564,0;-6.634,-13.4904,0;-6.134,-12.6244,0;-5.634,-11.7583,0;-5.134,-10.8923,0;-4.634,-10.0263,0;.366,-1.366,0;-3.634,-8.2942,0;-2.634,-6.5622,0;-1.634,-4.8301,0;-.5,-.866,0;-4.134,-9.1603,0;-2.134,-5.6962,0;-1.366,-.366,0;1,0,0;-1.5,-2.5981,0;-.5,.866,0;-3,-5.1962,0;.2321,-3.5981,0;-5,-8.6603,0;-3.134,-7.4282,0;-.134,-2.2321,0;-1.134,-3.9641,0;-.634,-3.0981,0;-13.067,-23.6327,0;-12.2009,-24.1327,0;-12.884,-24.3157,0;-6.116,-8.5933,0;-5.616,-7.7272,0;-6.299,-7.9103,0;-11.7009,-23.2667,0;-12.567,-22.7667,0;-11.201,-22.4006,0;-12.067,-21.9006,0;-10.701,-21.5346,0;-11.567,-21.0346,0;-10.201,-20.6686,0;-11.067,-20.1686,0;-9.701,-19.8026,0;-10.567,-19.3026,0;-10.067,-18.4365,0;-9.201,-18.9365,0;-9.567,-17.5705,0;-8.701,-18.0705,0;-9.067,-16.7045,0;-8.201,-17.2045,0;-8.567,-15.8385,0;-7.701,-16.3385,0;-8.067,-14.9724,0;-7.201,-15.4724,0;-7.567,-14.1064,0;-6.701,-14.6064,0;-7.067,-13.2404,0;-6.201,-13.7404,0;-6.567,-12.3744,0;-5.701,-12.8744,0;-6.067,-11.5083,0;-5.201,-12.0083,0;-5.567,-10.6423,0;-4.701,-11.1423,0;-5.067,-9.7763,0;-4.201,-10.2763,0;.799,-1.616,0;.616,-.933,0;-4.067,-8.0442,0;-3.201,-8.5442,0;-2.201,-6.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-1.201,-5.0801,0;-.75,-1.299,0;-3.701,-9.4103,0;-1.701,-5.9462,0;-1.616,-.799,0;-1.116,.067,0;-3.433,-5.4462,0;-1.799,-.116,0;

Duplicates ChEBI193227_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193227_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193227_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193227_s0_p7.sdf

Formula	C₂₆H₅₃NO₉P
MW	554.68
InChIKey	PMNIPCXKCBLOJO-RLJAPAAZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.15
logP	4.4691
PSA	169.2
MR	148.16
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.87307
PM7_Total_Energy_ev	-6935.02817
PM7_Electronic_Energy_ev	-68353.46868
PM7_Dipole_Debye	16.35397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.961
PM7_LUMO_Energy_ev	3.598
PM7_COSMO_Area_square_ang	618.32
PM7_COSMO_Volue_cubic_ang	731.1
PM7_Electron_Affinity_ev	-3.598
PM7_Ionization_Energy_ev	5.961
PM7_Energy_Gap_ev	9.559
PM7_Global_Hardness_ev	4.7795
PM7_Global_Softness_ev	0.20922690658018622
PM7_Chemical_Potential_ev	-1.1815
PM7_Electronigativity_ev	1.1815
PM7_Back_Donation_Energy_ev	-1.194875
PM7_Electrophilicity_ev	0.14603433936604246
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxynonadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCCCCCCC)OC)O)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC
InChI	1/C26H54NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33-2)21-34-19-23(28)20-35-37(31,32)36-22-25(27)26(29)30/h23-25,28H,3-22,27H2,1-2H3,(H,29,30)(H,31,32)/p-1/fC26H53NO9P/h27H/q-1
InChI_3D	1S/C26H54NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33-2)21-34-19-23(28)20-35-37(31,32)36-22-25(27)26(29)30/h23-25,28H,3-22,27H2,1-2H3,(H,29,30)(H,31,32)/p+1/t23-,24+,25+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,22,23,21,20,26,25,24,1,27,31,28,30,29,32,33,34,36,35,37/E:(29,30)(31,32)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;;;s1s20;s19s21;s22s23;s24;d1;;s1;s26;;s3s25;s21s22;s20;s23;d29s32s35s36;s2;s2;s2;s3;s3;s3;s4;s4;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;s26;s27;s27;s31;s27;/rC:;-12.634,-23.8827,0;-5.866,-8.1603,0;-12.134,-23.0167,0;-11.634,-22.1506,0;-11.134,-21.2846,0;-10.634,-20.4186,0;-10.134,-19.5526,0;-9.634,-18.6865,0;-9.134,-17.8205,0;-8.634,-16.9545,0;-8.134,-16.0885,0;-7.634,-15.2224,0;-7.134,-14.3564,0;-6.634,-13.4904,0;-6.134,-12.6244,0;-5.634,-11.7583,0;-5.134,-10.8923,0;-4.634,-10.0263,0;.366,-1.366,0;-3.634,-8.2942,0;-2.634,-6.5622,0;-1.634,-4.8301,0;-.5,-.866,0;-4.134,-9.1603,0;-2.134,-5.6962,0;-1.366,-.366,0;1,0,0;-1.5,-2.5981,0;-.5,.866,0;-3,-5.1962,0;.2321,-3.5981,0;-5,-8.6603,0;-3.134,-7.4282,0;-.134,-2.2321,0;-1.134,-3.9641,0;-.634,-3.0981,0;-13.067,-23.6327,0;-12.2009,-24.1327,0;-12.884,-24.3157,0;-6.116,-8.5933,0;-5.616,-7.7272,0;-6.299,-7.9103,0;-11.7009,-23.2667,0;-12.567,-22.7667,0;-11.201,-22.4006,0;-12.067,-21.9006,0;-10.701,-21.5346,0;-11.567,-21.0346,0;-10.201,-20.6686,0;-11.067,-20.1686,0;-9.701,-19.8026,0;-10.567,-19.3026,0;-10.067,-18.4365,0;-9.201,-18.9365,0;-9.567,-17.5705,0;-8.701,-18.0705,0;-9.067,-16.7045,0;-8.201,-17.2045,0;-8.567,-15.8385,0;-7.701,-16.3385,0;-8.067,-14.9724,0;-7.201,-15.4724,0;-7.567,-14.1064,0;-6.701,-14.6064,0;-7.067,-13.2404,0;-6.201,-13.7404,0;-6.567,-12.3744,0;-5.701,-12.8744,0;-6.067,-11.5083,0;-5.201,-12.0083,0;-5.567,-10.6423,0;-4.701,-11.1423,0;-5.067,-9.7763,0;-4.201,-10.2763,0;.799,-1.616,0;.616,-.933,0;-4.067,-8.0442,0;-3.201,-8.5442,0;-2.201,-6.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-1.201,-5.0801,0;-.75,-1.299,0;-3.701,-9.4103,0;-1.701,-5.9462,0;-1.616,-.799,0;-1.116,.067,0;-3.433,-5.4462,0;-1.799,-.116,0;
Duplicates	ChEBI193227_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193227_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193227_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193227_s0_p7.sdf