CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187014_s0_p0 (101476)

Formula C₂₉H₅₂NO₁₂P

MW 637.7

InChIKey IZVJSAQUVWOMJB-XGYYIYPJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.45

logP 5.9796

PSA 218.79

MR 161.859

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -660.47874

PM7_Total_Energy_ev -8174.96156

PM7_Electronic_Energy_ev -90644.33424

PM7_Dipole_Debye 3.94636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 590.96

PM7_COSMO_Volue_cubic_ang 821.67

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 2.875066940485257

OPENEYE_Name 5-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-5-oxo-pentanoic acid

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC(=O)O

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

InChI 1/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(33)39-21-24(42-28(34)20-17-18-26(31)32)22-40-43(37,38)41-23-25(30)29(35)36/h9-10,24-25H,2-8,11-23,30H2,1H3,(H,31,32)(H,35,36)(H,37,38)/f/h31,35,37H

InChI_3D 1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(33)39-21-24(42-28(34)20-17-18-26(31)32)22-40-43(37,38)41-23-25(30)29(35)36/h9-10,24-25H,2-8,11-23,30H2,1H3,(H,31,32)(H,35,36)(H,37,38)/b10-9-/t24-,25+/m1/s1

AuxInfo 1/1/N:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,26,27,25,29,28,3,4,5,6,30,31,36,32,33,34,37,35,38,39,42,41,40,43/E:(31,32)(35,36)(37,38)/F:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,26,27,25,29,28,3,4,5,6,30,36,31,32,33,37,34,38,35,39,42,41,40,43/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10s12;s11;s13;s14;s15;s17;s18;s19s21;s20s22;;;;s6s25;s26s27;s28;d3;d4;d5;d6;;s3;s6;;s4s26;s5s29;s25;s27;d35s38s41s42;s1;s2;s7;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s36;s37;s38;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-9.5981,8.8923,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-10.9641,9.2583,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-10.0981,8.0263,0;-8,12.1244,0;-10.3301,4.1603,0;-8.5981,8.8923,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.7141,6.0933,0;-9.2141,5.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.3481,10.1913,0;-5.567,8.9103,0;-10.9641,8.7583,0;-11.3971,9.5083,0;-10.7631,3.9103,0;-8.3481,8.4593,0;-6.634,12.2583,0;

Duplicates ChEBI187014_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187014_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187014_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187014_s0_p0.sdf

Formula	C₂₉H₅₂NO₁₂P
MW	637.7
InChIKey	IZVJSAQUVWOMJB-XGYYIYPJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.45
logP	5.9796
PSA	218.79
MR	161.859
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-660.47874
PM7_Total_Energy_ev	-8174.96156
PM7_Electronic_Energy_ev	-90644.33424
PM7_Dipole_Debye	3.94636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	590.96
PM7_COSMO_Volue_cubic_ang	821.67
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	2.875066940485257
OPENEYE_Name	5-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-5-oxo-pentanoic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(33)39-21-24(42-28(34)20-17-18-26(31)32)22-40-43(37,38)41-23-25(30)29(35)36/h9-10,24-25H,2-8,11-23,30H2,1H3,(H,31,32)(H,35,36)(H,37,38)/f/h31,35,37H
InChI_3D	1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(33)39-21-24(42-28(34)20-17-18-26(31)32)22-40-43(37,38)41-23-25(30)29(35)36/h9-10,24-25H,2-8,11-23,30H2,1H3,(H,31,32)(H,35,36)(H,37,38)/b10-9-/t24-,25+/m1/s1
AuxInfo	1/1/N:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,26,27,25,29,28,3,4,5,6,30,31,36,32,33,34,37,35,38,39,42,41,40,43/E:(31,32)(35,36)(37,38)/F:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,26,27,25,29,28,3,4,5,6,30,36,31,32,33,37,34,38,35,39,42,41,40,43/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10s12;s11;s13;s14;s15;s17;s18;s19s21;s20s22;;;;s6s25;s26s27;s28;d3;d4;d5;d6;;s3;s6;;s4s26;s5s29;s25;s27;d35s38s41s42;s1;s2;s7;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s36;s37;s38;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-9.5981,8.8923,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-10.9641,9.2583,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-10.0981,8.0263,0;-8,12.1244,0;-10.3301,4.1603,0;-8.5981,8.8923,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.7141,6.0933,0;-9.2141,5.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.3481,10.1913,0;-5.567,8.9103,0;-10.9641,8.7583,0;-11.3971,9.5083,0;-10.7631,3.9103,0;-8.3481,8.4593,0;-6.634,12.2583,0;
Duplicates	ChEBI187014_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187014_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187014_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187014_s0_p0.sdf