CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184659_s0_p0 (99356)

Formula C₂₃H₄₄NO₉P

MW 509.58

InChIKey HMEVUVNQDXCEJS-CATZCVBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 27

Unbranched_Chain 16

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 1

XLogP3 0

XLogP 0.87

logP 4.7837

PSA 175.42

MR 131.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.4907

PM7_Total_Energy_ev -6442.78264

PM7_Electronic_Energy_ev -65469.18418

PM7_Dipole_Debye 2.58741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 448.91

PM7_COSMO_Volue_cubic_ang 653.95

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.857209677419355

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

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

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

InChI 1/C23H44NO9P/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/h8-9,20-21,25H,2-7,10-19,24H2,1H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H44NO9P/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/h8-9,20-21,25H,2-7,10-19,24H2,1H3,(H,27,28)(H,29,30)/b9-8-/t20-,21+/m1/s1

AuxInfo 1/1/N:5,9,13,17,14,10,6,1,2,7,11,15,18,16,12,8,20,21,19,23,22,3,4,24,29,25,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:5,9,13,17,14,10,6,1,2,7,11,15,18,16,12,8,20,21,19,23,22,3,4,24,29,25,28,26,30,27,31,33,32,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;;;;s4s19;s20s21;s22;d3;d4;;s4;s23;;s3s20;s19;s21;d27s30s32s33;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;s20;s21;s21;s22;s23;s24;s24;s28;s29;s30;/rC:;-.5,-.866,0;3.5,-7.7942,0;9.0981,-9.7583,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;-2,3.4641,0;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;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.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;-2.567,5.4462,0;-3.433,4.9462,0;-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;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;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 ChEBI184659_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184659_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184659_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184659_s0_p0.sdf

Formula	C₂₃H₄₄NO₉P
MW	509.58
InChIKey	HMEVUVNQDXCEJS-CATZCVBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	27
Unbranched_Chain	16
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	1
XLogP3	0
XLogP	0.87
logP	4.7837
PSA	175.42
MR	131.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.4907
PM7_Total_Energy_ev	-6442.78264
PM7_Electronic_Energy_ev	-65469.18418
PM7_Dipole_Debye	2.58741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	448.91
PM7_COSMO_Volue_cubic_ang	653.95
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.857209677419355
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C23H44NO9P/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/h8-9,20-21,25H,2-7,10-19,24H2,1H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H44NO9P/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/h8-9,20-21,25H,2-7,10-19,24H2,1H3,(H,27,28)(H,29,30)/b9-8-/t20-,21+/m1/s1
AuxInfo	1/1/N:5,9,13,17,14,10,6,1,2,7,11,15,18,16,12,8,20,21,19,23,22,3,4,24,29,25,26,28,27,30,31,33,32,34/E:(27,28)(29,30)/F:5,9,13,17,14,10,6,1,2,7,11,15,18,16,12,8,20,21,19,23,22,3,4,24,29,25,28,26,30,27,31,33,32,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s16;;;;s4s19;s20s21;s22;d3;d4;;s4;s23;;s3s20;s19;s21;d27s30s32s33;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;s20;s21;s21;s22;s23;s24;s24;s28;s29;s30;/rC:;-.5,-.866,0;3.5,-7.7942,0;9.0981,-9.7583,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;-2,3.4641,0;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;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.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;-2.567,5.4462,0;-3.433,4.9462,0;-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;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;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	ChEBI184659_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184659_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184659_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184659_s0_p0.sdf