CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179119_s0_p0 (95166)

Formula C₄₀H₇₄NO₁₀P

MW 760

InChIKey SVXKNNYDGVEJKV-NKLPNJHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.2

logP 10.982

PSA 181.49

MR 212.491

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -614.91754

PM7_Total_Energy_ev -9232.83713

PM7_Electronic_Energy_ev -114221.2672

PM7_Dipole_Debye 5.82595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 725.19

PM7_COSMO_Volue_cubic_ang 1042.96

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.712797070333732

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N

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

InChI 1/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H

InChI_3D 1S/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-/t36-,37+/m1/s1

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,2,4,12,18,23,34,27,32,31,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,2,4,12,18,23,34,27,32,31,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;s9;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.2321,0;9.5,2.5981,0;8,-.2679,0;2,-5.1962,0;11.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,15.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,14.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,13.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,12.2321,0;11.866,10.2321,0;11.866,11.2321,0;9,-1.2679,0;11,2.7321,0;11,.7321,0;8,-1.2679,0;11,1.7321,0;7,-1.2679,0;12.732,3.7321,0;10,3.4641,0;7.134,.2321,0;11,-2.2679,0;8.866,.2321,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;10,-1.2679,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,17.2321,0;11.366,17.2321,0;11.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,16.2321,0;12.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,15.2321,0;12.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;11.366,14.2321,0;12.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;11.366,13.2321,0;12.366,13.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,12.2321,0;12.366,12.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,11.2321,0;12.366,11.2321,0;9,-1.7679,0;9,-.7679,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;8,-1.7679,0;11.5,1.7321,0;6.75,-.8349,0;6.75,-1.701,0;8.866,.7321,0;12.25,-1.701,0;

Duplicates ChEBI179119_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179119_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179119_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179119_s0_p0.sdf

Formula	C₄₀H₇₄NO₁₀P
MW	760
InChIKey	SVXKNNYDGVEJKV-NKLPNJHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.2
logP	10.982
PSA	181.49
MR	212.491
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-614.91754
PM7_Total_Energy_ev	-9232.83713
PM7_Electronic_Energy_ev	-114221.2672
PM7_Dipole_Debye	5.82595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	725.19
PM7_COSMO_Volue_cubic_ang	1042.96
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.712797070333732
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-/t36-,37+/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,2,4,12,18,23,34,27,32,31,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,2,4,12,18,23,34,27,32,31,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;s9;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.2321,0;9.5,2.5981,0;8,-.2679,0;2,-5.1962,0;11.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,15.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,14.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,13.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,12.2321,0;11.866,10.2321,0;11.866,11.2321,0;9,-1.2679,0;11,2.7321,0;11,.7321,0;8,-1.2679,0;11,1.7321,0;7,-1.2679,0;12.732,3.7321,0;10,3.4641,0;7.134,.2321,0;11,-2.2679,0;8.866,.2321,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;10,-1.2679,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,17.2321,0;11.366,17.2321,0;11.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,16.2321,0;12.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,15.2321,0;12.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;11.366,14.2321,0;12.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;11.366,13.2321,0;12.366,13.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,12.2321,0;12.366,12.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,11.2321,0;12.366,11.2321,0;9,-1.7679,0;9,-.7679,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;8,-1.7679,0;11.5,1.7321,0;6.75,-.8349,0;6.75,-1.701,0;8.866,.7321,0;12.25,-1.701,0;
Duplicates	ChEBI179119_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179119_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179119_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179119_s0_p0.sdf