CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179127_s0_p0 (95176)

Formula C₄₀H₇₄NO₁₀P

MW 760

InChIKey NOXPDQGPUMVENL-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 21

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 -613.45468

PM7_Total_Energy_ev -9232.95439

PM7_Electronic_Energy_ev -112995.54047

PM7_Dipole_Debye 3.6457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 748.51

PM7_COSMO_Volue_cubic_ang 1044.01

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.8490626110124335

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-dodecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

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

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

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,33,32,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,33,32,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/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;s27;s28;s29;s30s33;s31s32;;;;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;11.5,2.5981,0;13.134,.2321,0;17,-2.2679,0;2,-5.1962,0;13.134,-10.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-9.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-8.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-7.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-6.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-5.7679,0;5.5,2.5981,0;17,-.2679,0;13,1.7321,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;18,-1.2679,0;12,3.4641,0;12.268,.7321,0;17.866,-2.7679,0;18,1.7321,0;16.134,-2.7679,0;17,2.7321,0;12,1.7321,0;14,.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.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;12.634,-10.7679,0;13.634,-10.7679,0;13.134,-11.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-9.7679,0;12.634,-9.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-8.7679,0;12.634,-8.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-6.7679,0;12.634,-6.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-5.7679,0;12.634,-5.7679,0;5.5,2.0981,0;5.5,3.0981,0;17.5,-.2679,0;16.5,-.2679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;18.25,-1.701,0;18.25,-.8349,0;16.134,-3.2679,0;17.433,2.9821,0;

Duplicates ChEBI179127_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179127_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179127_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179127_s0_p0.sdf

Formula	C₄₀H₇₄NO₁₀P
MW	760
InChIKey	NOXPDQGPUMVENL-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	21
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	-613.45468
PM7_Total_Energy_ev	-9232.95439
PM7_Electronic_Energy_ev	-112995.54047
PM7_Dipole_Debye	3.6457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	748.51
PM7_COSMO_Volue_cubic_ang	1044.01
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.8490626110124335
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-dodecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-15-/t36-,37+/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,33,32,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,33,32,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/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;s27;s28;s29;s30s33;s31s32;;;;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;11.5,2.5981,0;13.134,.2321,0;17,-2.2679,0;2,-5.1962,0;13.134,-10.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-9.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-8.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-7.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-6.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-5.7679,0;5.5,2.5981,0;17,-.2679,0;13,1.7321,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;18,-1.2679,0;12,3.4641,0;12.268,.7321,0;17.866,-2.7679,0;18,1.7321,0;16.134,-2.7679,0;17,2.7321,0;12,1.7321,0;14,.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.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;12.634,-10.7679,0;13.634,-10.7679,0;13.134,-11.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-9.7679,0;12.634,-9.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-8.7679,0;12.634,-8.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-6.7679,0;12.634,-6.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-5.7679,0;12.634,-5.7679,0;5.5,2.0981,0;5.5,3.0981,0;17.5,-.2679,0;16.5,-.2679,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;18.25,-1.701,0;18.25,-.8349,0;16.134,-3.2679,0;17.433,2.9821,0;
Duplicates	ChEBI179127_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179127_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179127_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179127_s0_p0.sdf