CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184646_s0_p0 (99346)

Formula C₂₉H₅₂NO₁₁P

MW 621.7

InChIKey SVXSULYDOZLDRX-XWQTZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.11

logP 6.0939

PSA 198.56

MR 160.288

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.65116

PM7_Total_Energy_ev -7878.72251

PM7_Electronic_Energy_ev -90322.80318

PM7_Dipole_Debye 4.56508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 527.91

PM7_COSMO_Volue_cubic_ang 814.67

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 2.8175688589715295

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propoxy]phosphoryl]oxy-propanoic acid

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

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

InChI 1/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)38-22-25(41-28(33)20-17-18-21-31)23-39-42(36,37)40-24-26(30)29(34)35/h9-10,21,25-26H,2-8,11-20,22-24,30H2,1H3,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)38-22-25(41-28(33)20-17-18-21-31)23-39-42(36,37)40-24-26(30)29(34)35/h9-10,21,25-26H,2-8,11-20,22-24,30H2,1H3,(H,34,35)(H,36,37)/b10-9-/t25-,26+/m1/s1

AuxInfo 1/1/N:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,3,26,27,25,29,28,4,5,6,30,31,32,33,34,36,35,37,38,41,40,39,42/E:(34,35)(36,37)/F:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,3,26,27,25,29,28,4,5,6,30,31,32,33,36,34,37,35,38,41,40,39,42/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s6;;s4s26;s5s29;s25;s27;d35s37s40s41;s1;s2;s3;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;/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;-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;-10.3301,4.6603,0;-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;-8.3481,8.4593,0;-6.634,12.2583,0;

Duplicates ChEBI184646_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184646_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184646_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184646_s0_p0.sdf

Formula	C₂₉H₅₂NO₁₁P
MW	621.7
InChIKey	SVXSULYDOZLDRX-XWQTZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.11
logP	6.0939
PSA	198.56
MR	160.288
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.65116
PM7_Total_Energy_ev	-7878.72251
PM7_Electronic_Energy_ev	-90322.80318
PM7_Dipole_Debye	4.56508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	527.91
PM7_COSMO_Volue_cubic_ang	814.67
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	2.8175688589715295
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)38-22-25(41-28(33)20-17-18-21-31)23-39-42(36,37)40-24-26(30)29(34)35/h9-10,21,25-26H,2-8,11-20,22-24,30H2,1H3,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)38-22-25(41-28(33)20-17-18-21-31)23-39-42(36,37)40-24-26(30)29(34)35/h9-10,21,25-26H,2-8,11-20,22-24,30H2,1H3,(H,34,35)(H,36,37)/b10-9-/t25-,26+/m1/s1
AuxInfo	1/1/N:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,3,26,27,25,29,28,4,5,6,30,31,32,33,34,36,35,37,38,41,40,39,42/E:(34,35)(36,37)/F:7,13,18,22,24,20,15,9,2,1,8,14,19,23,21,17,16,10,11,12,3,26,27,25,29,28,4,5,6,30,31,32,33,36,34,37,35,38,41,40,39,42/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s6;;s4s26;s5s29;s25;s27;d35s37s40s41;s1;s2;s3;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;/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;-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;-10.3301,4.6603,0;-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;-8.3481,8.4593,0;-6.634,12.2583,0;
Duplicates	ChEBI184646_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184646_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184646_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184646_s0_p0.sdf