CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186611_s0_p7 (101123)

Formula C₂₂H₄₅NO₉P

MW 498.57

InChIKey WXIBAJRNOKRURD-HZUBZNJVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 26

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 0.94

logP 2.7646

PSA 169.2

MR 128.932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.54183

PM7_Total_Energy_ev -6335.10926

PM7_Electronic_Energy_ev -63845.08819

PM7_Dipole_Debye 15.19164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.287

PM7_LUMO_Energy_ev 3.415

PM7_COSMO_Area_square_ang 444.54

PM7_COSMO_Volue_cubic_ang 622.72

PM7_Electron_Affinity_ev -3.415

PM7_Ionization_Energy_ev 6.287

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -1.436

PM7_Electronigativity_ev 1.436

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 0.21254339311482168

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-13-methyl-tetradecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCC(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)CCCCCCCCCCC(C)C

InChI 1/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/p-1/fC22H45NO9P/h23H/q-1

InChI_3D 1S/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/p+1/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,20,22,21,19,1,23,27,24,26,25,28,29,30,32,31,33/E:(1,2)(25,26)(27,28)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s1s15;s2s3s13;s14s16;s17s18;s19;d1;;s1;s22;;s4s21;s16s17;s15;s18;d25s28s31s32;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;s20;s21;s22;s23;s23;s27;s23;/rC:;11.7224,-13.6962,0;10.3564,-14.0622,0;7.1603,-7.5981,0;13.3564,-8.866,0;12.4904,-8.366,0;12.8564,-9.7321,0;11.6244,-7.866,0;12.3564,-10.5981,0;10.7583,-7.366,0;11.8564,-11.4641,0;9.8923,-6.866,0;11.3564,-12.3301,0;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;10.8564,-13.1962,0;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;11.9724,-13.2631,0;11.4724,-14.1292,0;12.1554,-13.9462,0;10.7894,-14.3122,0;9.9234,-13.8122,0;10.1064,-14.4952,0;7.5933,-7.8481,0;6.7272,-7.3481,0;6.9103,-8.0311,0;13.7894,-9.116,0;13.6064,-8.433,0;12.7404,-7.933,0;12.2404,-8.799,0;13.2894,-9.9821,0;12.4234,-9.4821,0;11.3744,-8.299,0;11.8744,-7.433,0;12.7894,-10.8481,0;11.9234,-10.3481,0;10.5083,-7.799,0;11.0083,-6.933,0;12.2894,-11.7141,0;11.4234,-11.2141,0;9.6423,-7.299,0;10.1423,-6.433,0;11.7894,-12.5801,0;10.9234,-12.0801,0;8.7763,-6.799,0;9.2763,-5.933,0;.616,-.933,0;.116,-1.799,0;7.0442,-5.799,0;7.5442,-4.933,0;5.8122,-3.933,0;5.3122,-4.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-.75,-1.299,0;10.4234,-12.9462,0;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 ChEBI186611_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p7.sdf

Formula	C₂₂H₄₅NO₉P
MW	498.57
InChIKey	WXIBAJRNOKRURD-HZUBZNJVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	26
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	0.94
logP	2.7646
PSA	169.2
MR	128.932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.54183
PM7_Total_Energy_ev	-6335.10926
PM7_Electronic_Energy_ev	-63845.08819
PM7_Dipole_Debye	15.19164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.287
PM7_LUMO_Energy_ev	3.415
PM7_COSMO_Area_square_ang	444.54
PM7_COSMO_Volue_cubic_ang	622.72
PM7_Electron_Affinity_ev	-3.415
PM7_Ionization_Energy_ev	6.287
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-1.436
PM7_Electronigativity_ev	1.436
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	0.21254339311482168
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-13-methyl-tetradecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCC(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)CCCCCCCCCCC(C)C
InChI	1/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/p-1/fC22H45NO9P/h23H/q-1
InChI_3D	1S/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/p+1/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,20,22,21,19,1,23,27,24,26,25,28,29,30,32,31,33/E:(1,2)(25,26)(27,28)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s1s15;s2s3s13;s14s16;s17s18;s19;d1;;s1;s22;;s4s21;s16s17;s15;s18;d25s28s31s32;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;s20;s21;s22;s23;s23;s27;s23;/rC:;11.7224,-13.6962,0;10.3564,-14.0622,0;7.1603,-7.5981,0;13.3564,-8.866,0;12.4904,-8.366,0;12.8564,-9.7321,0;11.6244,-7.866,0;12.3564,-10.5981,0;10.7583,-7.366,0;11.8564,-11.4641,0;9.8923,-6.866,0;11.3564,-12.3301,0;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;10.8564,-13.1962,0;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;11.9724,-13.2631,0;11.4724,-14.1292,0;12.1554,-13.9462,0;10.7894,-14.3122,0;9.9234,-13.8122,0;10.1064,-14.4952,0;7.5933,-7.8481,0;6.7272,-7.3481,0;6.9103,-8.0311,0;13.7894,-9.116,0;13.6064,-8.433,0;12.7404,-7.933,0;12.2404,-8.799,0;13.2894,-9.9821,0;12.4234,-9.4821,0;11.3744,-8.299,0;11.8744,-7.433,0;12.7894,-10.8481,0;11.9234,-10.3481,0;10.5083,-7.799,0;11.0083,-6.933,0;12.2894,-11.7141,0;11.4234,-11.2141,0;9.6423,-7.299,0;10.1423,-6.433,0;11.7894,-12.5801,0;10.9234,-12.0801,0;8.7763,-6.799,0;9.2763,-5.933,0;.616,-.933,0;.116,-1.799,0;7.0442,-5.799,0;7.5442,-4.933,0;5.8122,-3.933,0;5.3122,-4.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-.75,-1.299,0;10.4234,-12.9462,0;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	ChEBI186611_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p7.sdf