CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179118_s0_p7 (95165)

Formula C₄₀H₇₃NO₁₀P

MW 758.99

InChIKey KJJKMBUGMWYXBB-NSLBLXBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.24

logP 9.5649

PSA 183.11

MR 213.748

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -658.27925

PM7_Total_Energy_ev -9221.66243

PM7_Electronic_Energy_ev -106977.19015

PM7_Dipole_Debye 44.64201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.199

PM7_LUMO_Energy_ev 1.745

PM7_COSMO_Area_square_ang 768.91

PM7_COSMO_Volue_cubic_ang 1043.68

PM7_Electron_Affinity_ev -1.745

PM7_Ionization_Energy_ev 6.199

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -2.227

PM7_Electronigativity_ev 2.227

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 0.6243113041289023

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-dodecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H73NO10P/h41H/q-1

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

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,32,33,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30s32;s31s33;;;;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;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;14,-4.2679,0;2,-5.1962,0;13.866,15.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,14.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,13.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,12.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,11.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,10.2321,0;5.5,2.5981,0;13,-3.2679,0;13,2.7321,0;13,.7321,0;13,-4.2679,0;13,1.7321,0;13,-5.2679,0;14.732,3.7321,0;12,3.4641,0;14.5,-3.4019,0;12,-1.2679,0;14.5,-5.134,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-2.2679,0;13,-.2679,0;13,-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;14.366,15.2321,0;13.366,15.2321,0;13.866,15.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,14.2321,0;14.366,14.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,13.2321,0;14.366,13.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,12.2321,0;14.366,12.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,11.2321,0;14.366,11.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,10.2321,0;14.366,10.2321,0;5.5,2.0981,0;5.5,3.0981,0;13.5,-3.2679,0;12.5,-3.2679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;12.5,-4.2679,0;13.5,1.7321,0;12.5,-5.2679,0;13.5,-5.2679,0;13,-5.7679,0;

Duplicates ChEBI179118_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p7.sdf

Formula	C₄₀H₇₃NO₁₀P
MW	758.99
InChIKey	KJJKMBUGMWYXBB-NSLBLXBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.24
logP	9.5649
PSA	183.11
MR	213.748
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-658.27925
PM7_Total_Energy_ev	-9221.66243
PM7_Electronic_Energy_ev	-106977.19015
PM7_Dipole_Debye	44.64201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.199
PM7_LUMO_Energy_ev	1.745
PM7_COSMO_Area_square_ang	768.91
PM7_COSMO_Volue_cubic_ang	1043.68
PM7_Electron_Affinity_ev	-1.745
PM7_Ionization_Energy_ev	6.199
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-2.227
PM7_Electronigativity_ev	2.227
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	0.6243113041289023
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-dodecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/fC40H73NO10P/h41H/q-1
InChI_3D	1S/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/p+1/b13-11-,16-15-/t36-,37+/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,32,33,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30s32;s31s33;;;;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;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;14,-4.2679,0;2,-5.1962,0;13.866,15.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,14.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,13.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,12.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,11.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,10.2321,0;5.5,2.5981,0;13,-3.2679,0;13,2.7321,0;13,.7321,0;13,-4.2679,0;13,1.7321,0;13,-5.2679,0;14.732,3.7321,0;12,3.4641,0;14.5,-3.4019,0;12,-1.2679,0;14.5,-5.134,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-2.2679,0;13,-.2679,0;13,-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;14.366,15.2321,0;13.366,15.2321,0;13.866,15.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,14.2321,0;14.366,14.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,13.2321,0;14.366,13.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,12.2321,0;14.366,12.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,11.2321,0;14.366,11.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,10.2321,0;14.366,10.2321,0;5.5,2.0981,0;5.5,3.0981,0;13.5,-3.2679,0;12.5,-3.2679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;12.5,-4.2679,0;13.5,1.7321,0;12.5,-5.2679,0;13.5,-5.2679,0;13,-5.7679,0;
Duplicates	ChEBI179118_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p7.sdf