CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187429_s0_p7 (101851)

Formula C₂₁H₄₃NO₉P

MW 484.55

InChIKey IIMDTAKPHKFRFY-HBMSNKTFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

Unbranched_Chain 12

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 0

XLogP3 0

XLogP 0.68

logP 2.5186

PSA 169.2

MR 124.125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.25751

PM7_Total_Energy_ev -6185.08832

PM7_Electronic_Energy_ev -57600.15598

PM7_Dipole_Debye 15.90549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.898

PM7_LUMO_Energy_ev 3.654

PM7_COSMO_Area_square_ang 506.23

PM7_COSMO_Volue_cubic_ang 617.12

PM7_Electron_Affinity_ev -3.654

PM7_Ionization_Energy_ev 5.898

PM7_Energy_Gap_ev 9.552

PM7_Global_Hardness_ev 4.776

PM7_Global_Softness_ev 0.20938023450586266

PM7_Chemical_Potential_ev -1.122

PM7_Electronigativity_ev 1.122

PM7_Back_Donation_Energy_ev -1.194

PM7_Electrophilicity_ev 0.1317927135678392

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

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

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

InChI 1/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/p-1/fC21H43NO9P/h22H/q-1

InChI_3D 1S/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/p+1/t18-,19+,20+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,21,20,19,1,22,26,23,25,24,27,28,29,31,30,32/E:(24,25)(26,27)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s15;s14s16;s17s18;s19;d1;;s1;s21;;s3s20;s16s17;s15;s18;d24s27s30s31;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;s20;s21;s22;s22;s26;s22;/rC:;12.6961,9.9904,0;8.4282,-1.4019,0;12.1961,9.1244,0;11.6961,8.2583,0;11.1961,7.3923,0;10.6961,6.5263,0;10.1961,5.6603,0;9.6962,4.7942,0;9.1962,3.9282,0;8.6962,3.0622,0;8.1962,2.1962,0;7.6962,1.3301,0;7.1962,.4641,0;.366,-1.366,0;6.1962,-1.268,0;5.1962,-3,0;3.8301,-3.366,0;-.5,-.866,0;6.6962,-.4019,0;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;7.5622,-.9019,0;5.6962,-2.134,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;13.1292,9.7404,0;12.2631,10.2404,0;12.9461,10.4234,0;8.6782,-.9689,0;8.1782,-1.8349,0;8.8612,-1.6519,0;11.7631,9.3744,0;12.6292,8.8744,0;11.2631,8.5083,0;12.1292,8.0083,0;11.6292,7.1423,0;10.7631,7.6423,0;11.1292,6.2763,0;10.2631,6.7763,0;10.6292,5.4103,0;9.7631,5.9103,0;10.1292,4.5442,0;9.2631,5.0442,0;9.6292,3.6782,0;8.7631,4.1782,0;9.1292,2.8122,0;8.2631,3.3122,0;8.6292,1.9462,0;7.7631,2.4462,0;8.1292,1.0801,0;7.2631,1.5801,0;7.6292,.2141,0;6.7631,.7141,0;.616,-.933,0;.116,-1.799,0;6.6292,-1.518,0;5.7631,-1.018,0;4.7631,-2.75,0;5.6292,-3.25,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;6.2631,-.1519,0;5.1292,-4.116,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;-1.799,-.116,0;

Duplicates ChEBI187429_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p7.sdf

Formula	C₂₁H₄₃NO₉P
MW	484.55
InChIKey	IIMDTAKPHKFRFY-HBMSNKTFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	0.68
logP	2.5186
PSA	169.2
MR	124.125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.25751
PM7_Total_Energy_ev	-6185.08832
PM7_Electronic_Energy_ev	-57600.15598
PM7_Dipole_Debye	15.90549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.898
PM7_LUMO_Energy_ev	3.654
PM7_COSMO_Area_square_ang	506.23
PM7_COSMO_Volue_cubic_ang	617.12
PM7_Electron_Affinity_ev	-3.654
PM7_Ionization_Energy_ev	5.898
PM7_Energy_Gap_ev	9.552
PM7_Global_Hardness_ev	4.776
PM7_Global_Softness_ev	0.20938023450586266
PM7_Chemical_Potential_ev	-1.122
PM7_Electronigativity_ev	1.122
PM7_Back_Donation_Energy_ev	-1.194
PM7_Electrophilicity_ev	0.1317927135678392
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetradecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCC)OC)O)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC
InChI	1/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/p-1/fC21H43NO9P/h22H/q-1
InChI_3D	1S/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/p+1/t18-,19+,20+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,21,20,19,1,22,26,23,25,24,27,28,29,31,30,32/E:(24,25)(26,27)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s15;s14s16;s17s18;s19;d1;;s1;s21;;s3s20;s16s17;s15;s18;d24s27s30s31;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;s20;s21;s22;s22;s26;s22;/rC:;12.6961,9.9904,0;8.4282,-1.4019,0;12.1961,9.1244,0;11.6961,8.2583,0;11.1961,7.3923,0;10.6961,6.5263,0;10.1961,5.6603,0;9.6962,4.7942,0;9.1962,3.9282,0;8.6962,3.0622,0;8.1962,2.1962,0;7.6962,1.3301,0;7.1962,.4641,0;.366,-1.366,0;6.1962,-1.268,0;5.1962,-3,0;3.8301,-3.366,0;-.5,-.866,0;6.6962,-.4019,0;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;7.5622,-.9019,0;5.6962,-2.134,0;1.2321,-1.866,0;2.9641,-2.866,0;2.0981,-2.366,0;13.1292,9.7404,0;12.2631,10.2404,0;12.9461,10.4234,0;8.6782,-.9689,0;8.1782,-1.8349,0;8.8612,-1.6519,0;11.7631,9.3744,0;12.6292,8.8744,0;11.2631,8.5083,0;12.1292,8.0083,0;11.6292,7.1423,0;10.7631,7.6423,0;11.1292,6.2763,0;10.2631,6.7763,0;10.6292,5.4103,0;9.7631,5.9103,0;10.1292,4.5442,0;9.2631,5.0442,0;9.6292,3.6782,0;8.7631,4.1782,0;9.1292,2.8122,0;8.2631,3.3122,0;8.6292,1.9462,0;7.7631,2.4462,0;8.1292,1.0801,0;7.2631,1.5801,0;7.6292,.2141,0;6.7631,.7141,0;.616,-.933,0;.116,-1.799,0;6.6292,-1.518,0;5.7631,-1.018,0;4.7631,-2.75,0;5.6292,-3.25,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;6.2631,-.1519,0;5.1292,-4.116,0;-1.616,-.799,0;-1.116,.067,0;4.4462,-5.1651,0;-1.799,-.116,0;
Duplicates	ChEBI187429_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p7.sdf