CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185162_s0_p7 (99821)

Formula C₂₂H₄₅NO₈P

MW 482.57

InChIKey OKDHAHLLVBYLHA-JFMYPOBDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 27

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.6739

PSA 159.97

MR 127.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.01906

PM7_Total_Energy_ev -6040.69479

PM7_Electronic_Energy_ev -50145.86487

PM7_Dipole_Debye 27.35129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.149

PM7_LUMO_Energy_ev 3.562

PM7_COSMO_Area_square_ang 549.07

PM7_COSMO_Volue_cubic_ang 611.43

PM7_Electron_Affinity_ev -3.562

PM7_Ionization_Energy_ev 6.149

PM7_Energy_Gap_ev 9.711

PM7_Global_Hardness_ev 4.8555

PM7_Global_Softness_ev 0.20595201318092884

PM7_Chemical_Potential_ev -1.2935

PM7_Electronigativity_ev 1.2935

PM7_Back_Donation_Energy_ev -1.213875

PM7_Electrophilicity_ev 0.17229350736278448

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

SMILES C(=O)(C(COP(=O)([O-])OCC(COCCCCCCCCCCCCCCCC)O)[NH3+])[O-]

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

InChI 1/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/p-1/fC22H45NO8P/h23H/q-1

InChI_3D 1S/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/p+1/t20-,21+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,20,18,22,21,1,23,27,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;;;s1s18;s19s20;s21;d1;;s1;s22;;s17s19;s18;s20;d25s28s30s31;s2;s2;s2;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;s22;s23;s23;s27;s23;/rC:;20.2846,-12.866,0;19.4186,-12.366,0;18.5526,-11.866,0;17.6865,-11.366,0;16.8205,-10.866,0;15.9545,-10.366,0;15.0885,-9.866,0;14.2224,-9.366,0;13.3564,-8.866,0;12.4904,-8.366,0;11.6244,-7.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;.366,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.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;6.4282,-4.866,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;20.0346,-13.299,0;20.5346,-12.433,0;20.7176,-13.116,0;19.6686,-11.933,0;19.1686,-12.799,0;18.8026,-11.433,0;18.3026,-12.299,0;17.9365,-10.933,0;17.4365,-11.799,0;16.5705,-11.299,0;17.0705,-10.433,0;15.7045,-10.799,0;16.2045,-9.933,0;14.8385,-10.299,0;15.3385,-9.433,0;13.9724,-9.799,0;14.4724,-8.933,0;13.1064,-9.299,0;13.6064,-8.433,0;12.2404,-8.799,0;12.7404,-7.933,0;11.3744,-8.299,0;11.8744,-7.433,0;10.5083,-7.799,0;11.0083,-6.933,0;9.6423,-7.299,0;10.1423,-6.433,0;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;.616,-.933,0;.116,-1.799,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;4.9462,-3.433,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;-1.799,-.116,0;

Duplicates ChEBI185162_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185162_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185162_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185162_s0_p7.sdf

Formula	C₂₂H₄₅NO₈P
MW	482.57
InChIKey	OKDHAHLLVBYLHA-JFMYPOBDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	27
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.6739
PSA	159.97
MR	127.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.01906
PM7_Total_Energy_ev	-6040.69479
PM7_Electronic_Energy_ev	-50145.86487
PM7_Dipole_Debye	27.35129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.149
PM7_LUMO_Energy_ev	3.562
PM7_COSMO_Area_square_ang	549.07
PM7_COSMO_Volue_cubic_ang	611.43
PM7_Electron_Affinity_ev	-3.562
PM7_Ionization_Energy_ev	6.149
PM7_Energy_Gap_ev	9.711
PM7_Global_Hardness_ev	4.8555
PM7_Global_Softness_ev	0.20595201318092884
PM7_Chemical_Potential_ev	-1.2935
PM7_Electronigativity_ev	1.2935
PM7_Back_Donation_Energy_ev	-1.213875
PM7_Electrophilicity_ev	0.17229350736278448
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecoxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCCCCCCCCCCCCCCCC)O)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/p-1/fC22H45NO8P/h23H/q-1
InChI_3D	1S/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/p+1/t20-,21+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,20,18,22,21,1,23,27,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;;;s1s18;s19s20;s21;d1;;s1;s22;;s17s19;s18;s20;d25s28s30s31;s2;s2;s2;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;s22;s23;s23;s27;s23;/rC:;20.2846,-12.866,0;19.4186,-12.366,0;18.5526,-11.866,0;17.6865,-11.366,0;16.8205,-10.866,0;15.9545,-10.366,0;15.0885,-9.866,0;14.2224,-9.366,0;13.3564,-8.866,0;12.4904,-8.366,0;11.6244,-7.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;.366,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.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;6.4282,-4.866,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;20.0346,-13.299,0;20.5346,-12.433,0;20.7176,-13.116,0;19.6686,-11.933,0;19.1686,-12.799,0;18.8026,-11.433,0;18.3026,-12.299,0;17.9365,-10.933,0;17.4365,-11.799,0;16.5705,-11.299,0;17.0705,-10.433,0;15.7045,-10.799,0;16.2045,-9.933,0;14.8385,-10.299,0;15.3385,-9.433,0;13.9724,-9.799,0;14.4724,-8.933,0;13.1064,-9.299,0;13.6064,-8.433,0;12.2404,-8.799,0;12.7404,-7.933,0;11.3744,-8.299,0;11.8744,-7.433,0;10.5083,-7.799,0;11.0083,-6.933,0;9.6423,-7.299,0;10.1423,-6.433,0;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;.616,-.933,0;.116,-1.799,0;5.8122,-3.933,0;5.3122,-4.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;4.9462,-3.433,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;-1.799,-.116,0;
Duplicates	ChEBI185162_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185162_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185162_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185162_s0_p7.sdf