CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186056_s0_p0 (100619)

Formula C₃₃H₆₀NO₁₁P

MW 677.81

InChIKey BRMVNDTUFZYRDW-OMTDIAJWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 37

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 4.08

logP 7.6543

PSA 198.56

MR 179.516

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -622.87373

PM7_Total_Energy_ev -8478.61226

PM7_Electronic_Energy_ev -102967.62151

PM7_Dipole_Debye 4.58073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 593.24

PM7_COSMO_Volue_cubic_ang 909.28

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 3.183384239254037

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

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

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

InChI 1/C33H60NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)42-26-29(27-43-46(40,41)44-28-30(34)33(38)39)45-32(37)24-21-18-15-16-19-22-25-35/h9-10,25,29-30H,2-8,11-24,26-28,34H2,1H3,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C33H60NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)42-26-29(27-43-46(40,41)44-28-30(34)33(38)39)45-32(37)24-21-18-15-16-19-22-25-35/h9-10,25,29-30H,2-8,11-24,26-28,34H2,1H3,(H,38,39)(H,40,41)/b10-9-/t29-,30+/m1/s1

AuxInfo 1/1/N:7,13,19,25,27,21,15,9,2,1,8,14,20,26,28,22,23,24,16,17,18,10,11,12,3,30,31,29,33,32,4,5,6,34,35,36,37,38,40,39,41,42,45,44,43,46/E:(38,39)(40,41)/F:7,13,19,25,27,21,15,9,2,1,8,14,20,26,28,22,23,24,16,17,18,10,11,12,3,30,31,29,33,32,4,5,6,34,35,36,37,40,38,41,39,42,45,44,43,46/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s25;s22s24;;;;s6s29;s30s31;s32;d3;d4;d5;d6;;s6;;s4s30;s5s33;s29;s31;d39s41s44s45;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;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s40;s41;/rC:;-.5,-.866,0;-13.7942,3.1603,0;-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;-12.9282,3.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.0622,4.1603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-11.1962,4.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-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;-14.6603,3.6603,0;-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;-13.7942,2.6603,0;-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;-13.1782,4.0933,0;-12.6782,3.2272,0;-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;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-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;-11.4462,5.0933,0;-10.9462,4.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-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;-10.5801,5.5933,0;-10.0801,4.7272,0;-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 ChEBI186056_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186056_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186056_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186056_s0_p0.sdf

Formula	C₃₃H₆₀NO₁₁P
MW	677.81
InChIKey	BRMVNDTUFZYRDW-OMTDIAJWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	37
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	4.08
logP	7.6543
PSA	198.56
MR	179.516
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-622.87373
PM7_Total_Energy_ev	-8478.61226
PM7_Electronic_Energy_ev	-102967.62151
PM7_Dipole_Debye	4.58073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	593.24
PM7_COSMO_Volue_cubic_ang	909.28
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	3.183384239254037
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-(9-oxononanoyloxy)propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C33H60NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)42-26-29(27-43-46(40,41)44-28-30(34)33(38)39)45-32(37)24-21-18-15-16-19-22-25-35/h9-10,25,29-30H,2-8,11-24,26-28,34H2,1H3,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C33H60NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)42-26-29(27-43-46(40,41)44-28-30(34)33(38)39)45-32(37)24-21-18-15-16-19-22-25-35/h9-10,25,29-30H,2-8,11-24,26-28,34H2,1H3,(H,38,39)(H,40,41)/b10-9-/t29-,30+/m1/s1
AuxInfo	1/1/N:7,13,19,25,27,21,15,9,2,1,8,14,20,26,28,22,23,24,16,17,18,10,11,12,3,30,31,29,33,32,4,5,6,34,35,36,37,38,40,39,41,42,45,44,43,46/E:(38,39)(40,41)/F:7,13,19,25,27,21,15,9,2,1,8,14,20,26,28,22,23,24,16,17,18,10,11,12,3,30,31,29,33,32,4,5,6,34,35,36,37,40,38,41,39,42,45,44,43,46/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s25;s22s24;;;;s6s29;s30s31;s32;d3;d4;d5;d6;;s6;;s4s30;s5s33;s29;s31;d39s41s44s45;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;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s40;s41;/rC:;-.5,-.866,0;-13.7942,3.1603,0;-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;-12.9282,3.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.0622,4.1603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-11.1962,4.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-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;-14.6603,3.6603,0;-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;-13.7942,2.6603,0;-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;-13.1782,4.0933,0;-12.6782,3.2272,0;-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;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-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;-11.4462,5.0933,0;-10.9462,4.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-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;-10.5801,5.5933,0;-10.0801,4.7272,0;-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	ChEBI186056_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186056_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186056_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186056_s0_p0.sdf