CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185877_s0_p7 (100463)

Formula C₂₃H₄₁NO₉P

MW 506.55

InChIKey MROAHXOXGSRKRS-DSDQYQBXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

Unbranched_Chain 16

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 0.27

logP 3.1426

PSA 177.04

MR 131.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.63592

PM7_Total_Energy_ev -6404.00007

PM7_Electronic_Energy_ev -59311.8222

PM7_Dipole_Debye 18.3051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.993

PM7_LUMO_Energy_ev 2.463

PM7_COSMO_Area_square_ang 496.58

PM7_COSMO_Volue_cubic_ang 644.58

PM7_Electron_Affinity_ev -2.463

PM7_Ionization_Energy_ev 5.993

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -1.765

PM7_Electronigativity_ev 1.765

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 0.368404091769158

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C23H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h5-6,8-9,20-21,25H,2-4,7,10-19,24H2,1H3,(H,27,28)(H,29,30)/p-1/fC23H41NO9P/h24H/q-1

InChI_3D 1S/C23H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h5-6,8-9,20-21,25H,2-4,7,10-19,24H2,1H3,(H,27,28)(H,29,30)/p+1/b6-5-,9-8-/t20-,21+/m1/s1

AuxInfo 1/1/N:7,12,13,9,3,1,8,2,4,10,14,16,18,17,15,11,20,21,19,23,22,5,6,24,29,25,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9s12;s10;s11;s14;s15;s16s17;;;;s6s19;s20s21;s22;d5;d6;;s6;s23;;s5s20;s19;s21;d27s30s32s33;s1;s2;s3;s4;s7;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;s23;s24;s24;s29;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-8.634,2.0981,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-9,3.4641,0;-6,8.6603,0;-7,6.9282,0;-9.5,2.5981,0;-6.5,7.7942,0;-10,1.7321,0;-4,10.3923,0;-7.7679,2.5981,0;-8.866,5.6962,0;-8.634,1.0981,0;-7.366,8.2942,0;-7.134,4.6962,0;-5.5,9.5263,0;-8.5,4.3301,0;-7.5,6.0622,0;-8,5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-8.567,3.2141,0;-9.433,3.7141,0;-5.567,8.4103,0;-6.433,8.9103,0;-7.433,7.1782,0;-6.567,6.6782,0;-9.933,2.8481,0;-6.067,7.5442,0;-10.433,1.9821,0;-9.567,1.4821,0;-7.366,8.7942,0;-10.25,1.299,0;

Duplicates ChEBI185877_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185877_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185877_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185877_s0_p7.sdf

Formula	C₂₃H₄₁NO₉P
MW	506.55
InChIKey	MROAHXOXGSRKRS-DSDQYQBXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
Unbranched_Chain	16
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	0.27
logP	3.1426
PSA	177.04
MR	131.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.63592
PM7_Total_Energy_ev	-6404.00007
PM7_Electronic_Energy_ev	-59311.8222
PM7_Dipole_Debye	18.3051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.993
PM7_LUMO_Energy_ev	2.463
PM7_COSMO_Area_square_ang	496.58
PM7_COSMO_Volue_cubic_ang	644.58
PM7_Electron_Affinity_ev	-2.463
PM7_Ionization_Energy_ev	5.993
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-1.765
PM7_Electronigativity_ev	1.765
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	0.368404091769158
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C23H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h5-6,8-9,20-21,25H,2-4,7,10-19,24H2,1H3,(H,27,28)(H,29,30)/p-1/fC23H41NO9P/h24H/q-1
InChI_3D	1S/C23H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h5-6,8-9,20-21,25H,2-4,7,10-19,24H2,1H3,(H,27,28)(H,29,30)/p+1/b6-5-,9-8-/t20-,21+/m1/s1
AuxInfo	1/1/N:7,12,13,9,3,1,8,2,4,10,14,16,18,17,15,11,20,21,19,23,22,5,6,24,29,25,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9s12;s10;s11;s14;s15;s16s17;;;;s6s19;s20s21;s22;d5;d6;;s6;s23;;s5s20;s19;s21;d27s30s32s33;s1;s2;s3;s4;s7;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;s23;s24;s24;s29;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-8.634,2.0981,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-9,3.4641,0;-6,8.6603,0;-7,6.9282,0;-9.5,2.5981,0;-6.5,7.7942,0;-10,1.7321,0;-4,10.3923,0;-7.7679,2.5981,0;-8.866,5.6962,0;-8.634,1.0981,0;-7.366,8.2942,0;-7.134,4.6962,0;-5.5,9.5263,0;-8.5,4.3301,0;-7.5,6.0622,0;-8,5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-8.567,3.2141,0;-9.433,3.7141,0;-5.567,8.4103,0;-6.433,8.9103,0;-7.433,7.1782,0;-6.567,6.6782,0;-9.933,2.8481,0;-6.067,7.5442,0;-10.433,1.9821,0;-9.567,1.4821,0;-7.366,8.7942,0;-10.25,1.299,0;
Duplicates	ChEBI185877_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185877_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185877_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185877_s0_p7.sdf