CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187993_s0_p7 (102358)

Formula C₂₇H₅₃NO₉P

MW 566.69

InChIKey IFZCAKDVWKLKEK-UCZMMAOFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 93

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 32

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 5.151

PSA 177.04

MR 152.082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.82541

PM7_Total_Energy_ev -7059.27284

PM7_Electronic_Energy_ev -62747.36243

PM7_Dipole_Debye 37.49554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.936

PM7_LUMO_Energy_ev 2.984

PM7_COSMO_Area_square_ang 641.37

PM7_COSMO_Volue_cubic_ang 728.37

PM7_Electron_Affinity_ev -2.984

PM7_Ionization_Energy_ev 5.936

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -1.476

PM7_Electronigativity_ev 1.476

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 0.24423497757847534

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

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

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

InChI 1/C27H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h24-25,29H,2-23,28H2,1H3,(H,31,32)(H,33,34)/p-1/fC27H53NO9P/h28H/q-1

InChI_3D 1S/C27H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h24-25,29H,2-23,28H2,1H3,(H,31,32)(H,33,34)/p+1/t24-,25+/m1/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,6,4,24,25,23,27,26,1,2,28,33,29,30,32,31,34,35,37,36,38/E:(31,32)(33,34)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;s2s23;s24s25;s26;d1;d2;;s2;s27;;s1s24;s23;s25;d31s34s36s37;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;s27;s28;s28;s33;s28;/rC:;4.366,7.2942,0;14.5884,-10.7321,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;-.799,2.8481,0;4.25,9.0933,0;

Duplicates ChEBI187993_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187993_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187993_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187993_s0_p7.sdf

Formula	C₂₇H₅₃NO₉P
MW	566.69
InChIKey	IFZCAKDVWKLKEK-UCZMMAOFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	93
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	32
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	5.151
PSA	177.04
MR	152.082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.82541
PM7_Total_Energy_ev	-7059.27284
PM7_Electronic_Energy_ev	-62747.36243
PM7_Dipole_Debye	37.49554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.936
PM7_LUMO_Energy_ev	2.984
PM7_COSMO_Area_square_ang	641.37
PM7_COSMO_Volue_cubic_ang	728.37
PM7_Electron_Affinity_ev	-2.984
PM7_Ionization_Energy_ev	5.936
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-1.476
PM7_Electronigativity_ev	1.476
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	0.24423497757847534
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-henicosanoyloxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C27H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h24-25,29H,2-23,28H2,1H3,(H,31,32)(H,33,34)/p-1/fC27H53NO9P/h28H/q-1
InChI_3D	1S/C27H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h24-25,29H,2-23,28H2,1H3,(H,31,32)(H,33,34)/p+1/t24-,25+/m1/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,6,4,24,25,23,27,26,1,2,28,33,29,30,32,31,34,35,37,36,38/E:(31,32)(33,34)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;s2s23;s24s25;s26;d1;d2;;s2;s27;;s1s24;s23;s25;d31s34s36s37;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;s27;s28;s28;s33;s28;/rC:;4.366,7.2942,0;14.5884,-10.7321,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;-.799,2.8481,0;4.25,9.0933,0;
Duplicates	ChEBI187993_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187993_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187993_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187993_s0_p7.sdf