CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187679_s0_p0 (102086)

Formula C₂₁H₄₀NO₉P

MW 481.52

InChIKey OOFVILSDFIYUCR-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 25

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 4.0035

PSA 175.42

MR 121.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.10038

PM7_Total_Energy_ev -6142.94938

PM7_Electronic_Energy_ev -58107.15581

PM7_Dipole_Debye 3.42898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 449.99

PM7_COSMO_Volue_cubic_ang 633.12

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.8720384447356926

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/b7-6-/t18-,19+/m1/s1

AuxInfo 1/1/N:5,9,13,10,6,1,2,7,11,14,16,15,12,8,18,19,17,21,20,3,4,22,27,23,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:5,9,13,10,6,1,2,7,11,14,16,15,12,8,18,19,17,21,20,3,4,22,27,23,26,24,28,25,29,31,30,32/rA:72cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9s10;s11;s12;s14s15;;;;s4s17;s18s19;s20;d3;d4;;s4;s21;;s3s18;s17;s19;d25s28s30s31;s1;s2;s5;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;s22;s26;s27;s28;/rC:;-.5,-.866,0;3.5,-7.7942,0;9.0981,-9.7583,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;9.5981,-10.6244,0;5.5,-9.5263,0;10.4641,-10.1244,0;3,-8.6603,0;9.5981,-8.8923,0;7.5,-12.9904,0;8.0981,-9.7583,0;6.366,-9.0263,0;6.134,-12.6244,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;9.8481,-11.0574,0;5.067,-9.7763,0;10.4641,-9.6244,0;10.8971,-10.3744,0;7.8481,-9.3253,0;6.366,-8.5263,0;6.134,-13.1244,0;

Duplicates ChEBI187679_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p0.sdf

Formula	C₂₁H₄₀NO₉P
MW	481.52
InChIKey	OOFVILSDFIYUCR-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	25
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	4.0035
PSA	175.42
MR	121.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.10038
PM7_Total_Energy_ev	-6142.94938
PM7_Electronic_Energy_ev	-58107.15581
PM7_Dipole_Debye	3.42898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	449.99
PM7_COSMO_Volue_cubic_ang	633.12
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.8720384447356926
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/b7-6-/t18-,19+/m1/s1
AuxInfo	1/1/N:5,9,13,10,6,1,2,7,11,14,16,15,12,8,18,19,17,21,20,3,4,22,27,23,24,26,25,28,29,31,30,32/E:(25,26)(27,28)/F:5,9,13,10,6,1,2,7,11,14,16,15,12,8,18,19,17,21,20,3,4,22,27,23,26,24,28,25,29,31,30,32/rA:72cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9s10;s11;s12;s14s15;;;;s4s17;s18s19;s20;d3;d4;;s4;s21;;s3s18;s17;s19;d25s28s30s31;s1;s2;s5;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;s22;s26;s27;s28;/rC:;-.5,-.866,0;3.5,-7.7942,0;9.0981,-9.7583,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;9.5981,-10.6244,0;5.5,-9.5263,0;10.4641,-10.1244,0;3,-8.6603,0;9.5981,-8.8923,0;7.5,-12.9904,0;8.0981,-9.7583,0;6.366,-9.0263,0;6.134,-12.6244,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;9.8481,-11.0574,0;5.067,-9.7763,0;10.4641,-9.6244,0;10.8971,-10.3744,0;7.8481,-9.3253,0;6.366,-8.5263,0;6.134,-13.1244,0;
Duplicates	ChEBI187679_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187679_s0_p0.sdf