CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186397_s0_p0 (100934)

Formula C₂₃H₄₆NO₉P

MW 511.59

InChIKey LTLBGXGZOHFPSW-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 27

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.56

logP 4.4919

PSA 167.58

MR 132.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.93703

PM7_Total_Energy_ev -6468.55273

PM7_Electronic_Energy_ev -66086.45453

PM7_Dipole_Debye 6.38639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 468.62

PM7_COSMO_Volue_cubic_ang 680.18

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.8450363336992317

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyhexadec-5-enoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC

InChI 1/C23H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h12-13,20-22,25H,3-11,14-19,24H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h12-13,20-22,25H,3-11,14-19,24H2,1-2H3,(H,26,27)(H,28,29)/b13-12-/t20-,21+,22+/m1/s1

AuxInfo 1/1/N:4,5,8,11,13,15,16,14,12,9,6,1,2,7,10,19,20,18,17,23,22,21,3,24,28,25,27,26,29,30,31,33,32,34/E:(26,27)(28,29)/F:4,5,8,11,13,15,16,14,12,9,6,1,2,7,10,19,20,18,17,23,22,21,3,24,28,27,25,29,26,30,31,33,32,34/rA:80cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12;s13;s14s15;;;;;s3s17;s10s18;s19s20;s21;d3;;s3;s23;;s5s22;s18s19;s17;s20;d26s29s32s33;s1;s2;s4;s4;s4;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;s22;s23;s24;s24;s27;s28;s29;/rC:;-.5,-.866,0;6.5981,-7.1603,0;-5,8.6603,0;2.7321,-2.4641,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;6.232,-8.5263,0;1.5,-4.3301,0;2.5,-6.0622,0;3.5,-7.7942,0;7.0981,-8.0263,0;1,-3.4641,0;3,-6.9282,0;7.9641,-7.5263,0;7.0981,-6.2942,0;5,-10.3923,0;5.5981,-7.1603,0;3.866,-6.4282,0;3.634,-10.0263,0;1.866,-2.9641,0;2,-5.1962,0;5.366,-9.0263,0;4,-8.6603,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;2.9821,-2.8971,0;2.4821,-2.0311,0;3.1651,-2.2141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;6.482,-8.9593,0;5.982,-8.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;3.933,-7.5442,0;3.067,-8.0442,0;7.3481,-8.4593,0;.567,-3.7141,0;2.567,-7.1782,0;7.9641,-7.0263,0;8.3971,-7.7763,0;5.3481,-6.7272,0;3.866,-5.9282,0;3.634,-10.5263,0;

Duplicates ChEBI186397_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186397_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186397_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186397_s0_p0.sdf

Formula	C₂₃H₄₆NO₉P
MW	511.59
InChIKey	LTLBGXGZOHFPSW-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	27
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.56
logP	4.4919
PSA	167.58
MR	132.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.93703
PM7_Total_Energy_ev	-6468.55273
PM7_Electronic_Energy_ev	-66086.45453
PM7_Dipole_Debye	6.38639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	468.62
PM7_COSMO_Volue_cubic_ang	680.18
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.8450363336992317
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyhexadec-5-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C23H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h12-13,20-22,25H,3-11,14-19,24H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30-2)18-31-16-20(25)17-32-34(28,29)33-19-22(24)23(26)27/h12-13,20-22,25H,3-11,14-19,24H2,1-2H3,(H,26,27)(H,28,29)/b13-12-/t20-,21+,22+/m1/s1
AuxInfo	1/1/N:4,5,8,11,13,15,16,14,12,9,6,1,2,7,10,19,20,18,17,23,22,21,3,24,28,25,27,26,29,30,31,33,32,34/E:(26,27)(28,29)/F:4,5,8,11,13,15,16,14,12,9,6,1,2,7,10,19,20,18,17,23,22,21,3,24,28,27,25,29,26,30,31,33,32,34/rA:80cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11;s12;s13;s14s15;;;;;s3s17;s10s18;s19s20;s21;d3;;s3;s23;;s5s22;s18s19;s17;s20;d26s29s32s33;s1;s2;s4;s4;s4;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;s22;s23;s24;s24;s27;s28;s29;/rC:;-.5,-.866,0;6.5981,-7.1603,0;-5,8.6603,0;2.7321,-2.4641,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;6.232,-8.5263,0;1.5,-4.3301,0;2.5,-6.0622,0;3.5,-7.7942,0;7.0981,-8.0263,0;1,-3.4641,0;3,-6.9282,0;7.9641,-7.5263,0;7.0981,-6.2942,0;5,-10.3923,0;5.5981,-7.1603,0;3.866,-6.4282,0;3.634,-10.0263,0;1.866,-2.9641,0;2,-5.1962,0;5.366,-9.0263,0;4,-8.6603,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;2.9821,-2.8971,0;2.4821,-2.0311,0;3.1651,-2.2141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;6.482,-8.9593,0;5.982,-8.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;3.933,-7.5442,0;3.067,-8.0442,0;7.3481,-8.4593,0;.567,-3.7141,0;2.567,-7.1782,0;7.9641,-7.0263,0;8.3971,-7.7763,0;5.3481,-6.7272,0;3.866,-5.9282,0;3.634,-10.5263,0;
Duplicates	ChEBI186397_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186397_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186397_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186397_s0_p0.sdf