CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184966_s0_p7 (99653)

Formula C₂₃H₄₇NO₉P

MW 512.6

InChIKey XUZBBCVOLRBWDH-FJYQHUHZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 27

Unbranched_Chain 11

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 1.43

logP 3.1547

PSA 169.2

MR 133.739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.04272

PM7_Total_Energy_ev -6485.11166

PM7_Electronic_Energy_ev -61386.55749

PM7_Dipole_Debye 7.74107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.1

PM7_LUMO_Energy_ev 3.034

PM7_COSMO_Area_square_ang 532.26

PM7_COSMO_Volue_cubic_ang 654.09

PM7_Electron_Affinity_ev -3.034

PM7_Ionization_Energy_ev 6.1

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -1.533

PM7_Electronigativity_ev 1.533

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 0.2572902342894679

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-14-methyl-pentadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/p-1/fC23H47NO9P/h24H/q-1

InChI_3D 1S/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/p+1/t20-,21+,22+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,21,23,22,20,1,24,28,25,27,26,29,30,31,33,32,34/E:(1,2)(26,27)(28,29)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s16;s2s3s14;s15s17;s18s19;s20;d1;;s1;s23;;s4s22;s17s18;s16;s19;d26s29s32s33;s2;s2;s2;s3;s3;s3;s4;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;s21;s22;s23;s24;s24;s28;s24;/rC:;11.2224,-14.5622,0;9.8564,-14.9282,0;7.1603,-7.5981,0;13.3564,-8.866,0;12.8564,-9.732,0;12.4904,-8.366,0;12.3564,-10.5981,0;11.6244,-7.866,0;11.8564,-11.4641,0;10.7583,-7.366,0;11.3564,-12.3301,0;9.8923,-6.866,0;10.8564,-13.1962,0;9.0263,-6.366,0;.366,-1.366,0;7.2942,-5.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;10.3564,-14.0622,0;8.1603,-5.866,0;4.6962,-3.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;4.1962,-4.7321,0;2.5981,-1.5,0;7.6603,-6.7321,0;6.4282,-4.866,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;11.4724,-14.1292,0;10.9724,-14.9952,0;11.6555,-14.8122,0;10.2894,-15.1782,0;9.4234,-14.6782,0;9.6064,-15.3612,0;7.5933,-7.8481,0;6.7272,-7.3481,0;6.9103,-8.0311,0;13.6064,-8.433,0;13.7894,-9.116,0;13.2894,-9.982,0;12.4234,-9.482,0;12.2404,-8.799,0;12.7404,-7.933,0;12.7894,-10.8481,0;11.9234,-10.3481,0;11.3744,-8.299,0;11.8744,-7.433,0;12.2894,-11.7141,0;11.4234,-11.2141,0;10.5083,-7.799,0;11.0083,-6.933,0;11.7894,-12.5801,0;10.9234,-12.0801,0;9.6423,-7.299,0;10.1423,-6.433,0;11.2894,-13.4462,0;10.4234,-12.9462,0;8.7763,-6.799,0;9.2763,-5.933,0;.116,-1.799,0;.616,-.933,0;7.0442,-5.799,0;7.5442,-4.933,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;9.9234,-13.8122,0;8.4103,-5.433,0;4.9462,-3.433,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;-1.799,-.116,0;

Duplicates ChEBI184966_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p7.sdf

Formula	C₂₃H₄₇NO₉P
MW	512.6
InChIKey	XUZBBCVOLRBWDH-FJYQHUHZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	27
Unbranched_Chain	11
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	1.43
logP	3.1547
PSA	169.2
MR	133.739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.04272
PM7_Total_Energy_ev	-6485.11166
PM7_Electronic_Energy_ev	-61386.55749
PM7_Dipole_Debye	7.74107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.1
PM7_LUMO_Energy_ev	3.034
PM7_COSMO_Area_square_ang	532.26
PM7_COSMO_Volue_cubic_ang	654.09
PM7_Electron_Affinity_ev	-3.034
PM7_Ionization_Energy_ev	6.1
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-1.533
PM7_Electronigativity_ev	1.533
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	0.2572902342894679
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-14-methyl-pentadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCC(C)C)OC)O)[NH3+])[O-]
Canonical_SMILES	CO[C@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)CCCCCCCCCCCC(C)C
InChI	1/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/p-1/fC23H47NO9P/h24H/q-1
InChI_3D	1S/C23H48NO9P/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-21(30-3)17-31-15-20(25)16-32-34(28,29)33-18-22(24)23(26)27/h19-22,25H,4-18,24H2,1-3H3,(H,26,27)(H,28,29)/p+1/t20-,21+,22+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,21,23,22,20,1,24,28,25,27,26,29,30,31,33,32,34/E:(1,2)(26,27)(28,29)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s16;s2s3s14;s15s17;s18s19;s20;d1;;s1;s23;;s4s22;s17s18;s16;s19;d26s29s32s33;s2;s2;s2;s3;s3;s3;s4;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;s21;s22;s23;s24;s24;s28;s24;/rC:;11.2224,-14.5622,0;9.8564,-14.9282,0;7.1603,-7.5981,0;13.3564,-8.866,0;12.8564,-9.732,0;12.4904,-8.366,0;12.3564,-10.5981,0;11.6244,-7.866,0;11.8564,-11.4641,0;10.7583,-7.366,0;11.3564,-12.3301,0;9.8923,-6.866,0;10.8564,-13.1962,0;9.0263,-6.366,0;.366,-1.366,0;7.2942,-5.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;10.3564,-14.0622,0;8.1603,-5.866,0;4.6962,-3.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;4.1962,-4.7321,0;2.5981,-1.5,0;7.6603,-6.7321,0;6.4282,-4.866,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;11.4724,-14.1292,0;10.9724,-14.9952,0;11.6555,-14.8122,0;10.2894,-15.1782,0;9.4234,-14.6782,0;9.6064,-15.3612,0;7.5933,-7.8481,0;6.7272,-7.3481,0;6.9103,-8.0311,0;13.6064,-8.433,0;13.7894,-9.116,0;13.2894,-9.982,0;12.4234,-9.482,0;12.2404,-8.799,0;12.7404,-7.933,0;12.7894,-10.8481,0;11.9234,-10.3481,0;11.3744,-8.299,0;11.8744,-7.433,0;12.2894,-11.7141,0;11.4234,-11.2141,0;10.5083,-7.799,0;11.0083,-6.933,0;11.7894,-12.5801,0;10.9234,-12.0801,0;9.6423,-7.299,0;10.1423,-6.433,0;11.2894,-13.4462,0;10.4234,-12.9462,0;8.7763,-6.799,0;9.2763,-5.933,0;.116,-1.799,0;.616,-.933,0;7.0442,-5.799,0;7.5442,-4.933,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;9.9234,-13.8122,0;8.4103,-5.433,0;4.9462,-3.433,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;-1.799,-.116,0;
Duplicates	ChEBI184966_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184966_s0_p7.sdf