CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187757_s0_p0 (102158)

Formula C₂₁H₄₂NO₉P

MW 483.54

InChIKey YIRHELOXVAEZRE-PWIKPTQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 25

Unbranched_Chain 12

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 0

XLogP3 0

XLogP -0.43

logP 3.7117

PSA 167.58

MR 122.393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.35314

PM7_Total_Energy_ev -6168.95665

PM7_Electronic_Energy_ev -58941.03688

PM7_Dipole_Debye 4.64549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 459.4

PM7_COSMO_Volue_cubic_ang 632.88

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.796371912887292

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxytetradec-6-enoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCCC

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

InChI 1/C21H42NO9P/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/h9-10,18-20,23H,3-8,11-17,22H2,1-2H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H42NO9P/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/h9-10,18-20,23H,3-8,11-17,22H2,1-2H3,(H,24,25)(H,26,27)/b10-9-/t18-,19+,20+/m1/s1

AuxInfo 1/1/N:4,5,8,11,13,12,9,6,1,2,7,10,14,17,18,16,15,21,20,19,3,22,26,23,25,24,27,28,29,31,30,32/E:(24,25)(26,27)/F:4,5,8,11,13,12,9,6,1,2,7,10,14,17,18,16,15,21,20,19,3,22,26,25,23,27,24,28,29,31,30,32/rA:74cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11s12;s10;;;;;s3s15;s14s16;s17s18;s19;d3;;s3;s21;;s5s20;s16s17;s15;s18;d24s27s30s31;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;s20;s21;s22;s22;s25;s26;s27;/rC:;-.5,-.866,0;-10.5,-3.866,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;-3.5,-.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-11.5,-3.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-10,-4.732,0;-12.5,-.866,0;-10,-3,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-5,-2.866,0;-4,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5,-1.366,0;-3.5,-.366,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-12,-3.866,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-9.5,-3,0;-8.067,-2.116,0;-11.933,.384,0;

Duplicates ChEBI187757_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187757_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187757_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187757_s0_p0.sdf

Formula	C₂₁H₄₂NO₉P
MW	483.54
InChIKey	YIRHELOXVAEZRE-PWIKPTQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	25
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	-0.43
logP	3.7117
PSA	167.58
MR	122.393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.35314
PM7_Total_Energy_ev	-6168.95665
PM7_Electronic_Energy_ev	-58941.03688
PM7_Dipole_Debye	4.64549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	459.4
PM7_COSMO_Volue_cubic_ang	632.88
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.796371912887292
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxytetradec-6-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C21H42NO9P/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/h9-10,18-20,23H,3-8,11-17,22H2,1-2H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H42NO9P/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/h9-10,18-20,23H,3-8,11-17,22H2,1-2H3,(H,24,25)(H,26,27)/b10-9-/t18-,19+,20+/m1/s1
AuxInfo	1/1/N:4,5,8,11,13,12,9,6,1,2,7,10,14,17,18,16,15,21,20,19,3,22,26,23,25,24,27,28,29,31,30,32/E:(24,25)(26,27)/F:4,5,8,11,13,12,9,6,1,2,7,10,14,17,18,16,15,21,20,19,3,22,26,25,23,27,24,28,29,31,30,32/rA:74cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s11s12;s10;;;;;s3s15;s14s16;s17s18;s19;d3;;s3;s21;;s5s20;s16s17;s15;s18;d24s27s30s31;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;s20;s21;s22;s22;s25;s26;s27;/rC:;-.5,-.866,0;-10.5,-3.866,0;-3.5,6.0622,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;-3.5,-.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-11.5,-3.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-10,-4.732,0;-12.5,-.866,0;-10,-3,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-5,-2.866,0;-4,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5,-1.366,0;-3.5,-.366,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-12,-3.866,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-9.5,-3,0;-8.067,-2.116,0;-11.933,.384,0;
Duplicates	ChEBI187757_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187757_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187757_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187757_s0_p0.sdf