CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187369_s0_p7 (101800)

Formula C₃₁H₆₃NO₉P

MW 624.81

InChIKey KPHVBANFYWEWRP-HJMDBSKMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 107

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 36

Unbranched_Chain 22

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 2

XLogP3 0

XLogP 5.62

logP 6.4196

PSA 169.2

MR 172.195

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.18742

PM7_Total_Energy_ev -7684.56087

PM7_Electronic_Energy_ev -75805.49993

PM7_Dipole_Debye 19.40447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.21

PM7_LUMO_Energy_ev 2.657

PM7_COSMO_Area_square_ang 702.57

PM7_COSMO_Volue_cubic_ang 820.03

PM7_Electron_Affinity_ev -2.657

PM7_Ionization_Energy_ev 6.21

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -1.7765

PM7_Electronigativity_ev 1.7765

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 0.35592108379384235

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

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

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

InChI 1/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/p-1/fC31H63NO9P/h32H/q-1

InChI_3D 1S/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/p+1/t28-,29+,30+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,26,25,31,30,29,1,32,36,33,35,34,37,38,39,41,40,42/E:(34,35)(36,37)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;;;s1s25;s24s26;s27s28;s29;d1;;s1;s31;;s3s30;s26s27;s25;s28;d34s37s40s41;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s32;s36;s32;/rC:;27.2128,-16.866,0;7.1603,-7.5981,0;26.3468,-16.366,0;25.4808,-15.866,0;24.6147,-15.366,0;23.7487,-14.866,0;22.8827,-14.366,0;22.0167,-13.866,0;21.1506,-13.366,0;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;.366,-1.366,0;7.2942,-5.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;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;27.4628,-16.433,0;26.9628,-17.299,0;27.6458,-17.116,0;7.5933,-7.8481,0;6.7272,-7.3481,0;6.9103,-8.0311,0;26.0968,-16.799,0;26.5968,-15.933,0;25.2308,-16.299,0;25.7308,-15.433,0;24.3647,-15.799,0;24.8647,-14.933,0;23.4987,-15.299,0;23.9987,-14.433,0;22.6327,-14.799,0;23.1327,-13.933,0;21.7667,-14.299,0;22.2667,-13.433,0;20.9006,-13.799,0;21.4006,-12.933,0;20.0346,-13.299,0;20.5346,-12.433,0;19.1686,-12.799,0;19.6686,-11.933,0;18.3026,-12.299,0;18.8026,-11.433,0;17.4365,-11.799,0;17.9365,-10.933,0;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;.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;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 ChEBI187369_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p7.sdf

Formula	C₃₁H₆₃NO₉P
MW	624.81
InChIKey	KPHVBANFYWEWRP-HJMDBSKMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	107
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	36
Unbranched_Chain	22
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	2
XLogP3	0
XLogP	5.62
logP	6.4196
PSA	169.2
MR	172.195
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.18742
PM7_Total_Energy_ev	-7684.56087
PM7_Electronic_Energy_ev	-75805.49993
PM7_Dipole_Debye	19.40447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.21
PM7_LUMO_Energy_ev	2.657
PM7_COSMO_Area_square_ang	702.57
PM7_COSMO_Volue_cubic_ang	820.03
PM7_Electron_Affinity_ev	-2.657
PM7_Ionization_Energy_ev	6.21
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-1.7765
PM7_Electronigativity_ev	1.7765
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	0.35592108379384235
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetracosoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCCCCCCCCCCCC)OC)O)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC
InChI	1/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/p-1/fC31H63NO9P/h32H/q-1
InChI_3D	1S/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/p+1/t28-,29+,30+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,26,25,31,30,29,1,32,36,33,35,34,37,38,39,41,40,42/E:(34,35)(36,37)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;;;s1s25;s24s26;s27s28;s29;d1;;s1;s31;;s3s30;s26s27;s25;s28;d34s37s40s41;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s32;s36;s32;/rC:;27.2128,-16.866,0;7.1603,-7.5981,0;26.3468,-16.366,0;25.4808,-15.866,0;24.6147,-15.366,0;23.7487,-14.866,0;22.8827,-14.366,0;22.0167,-13.866,0;21.1506,-13.366,0;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;.366,-1.366,0;7.2942,-5.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-.5,-.866,0;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;27.4628,-16.433,0;26.9628,-17.299,0;27.6458,-17.116,0;7.5933,-7.8481,0;6.7272,-7.3481,0;6.9103,-8.0311,0;26.0968,-16.799,0;26.5968,-15.933,0;25.2308,-16.299,0;25.7308,-15.433,0;24.3647,-15.799,0;24.8647,-14.933,0;23.4987,-15.299,0;23.9987,-14.433,0;22.6327,-14.799,0;23.1327,-13.933,0;21.7667,-14.299,0;22.2667,-13.433,0;20.9006,-13.799,0;21.4006,-12.933,0;20.0346,-13.299,0;20.5346,-12.433,0;19.1686,-12.799,0;19.6686,-11.933,0;18.3026,-12.299,0;18.8026,-11.433,0;17.4365,-11.799,0;17.9365,-10.933,0;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;.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;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	ChEBI187369_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p7.sdf