CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184232_s0 (98962)

Formula C₃₅H₆₉O₁₀P

MW 680.9

InChIKey BUPAYLXSPQQVRZ-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 38

Unbranched_Chain 12

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.89

logP 8.4323

PSA 158.63

MR 187.248

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -635.17136

PM7_Total_Energy_ev -8365.53869

PM7_Electronic_Energy_ev -97362.08407

PM7_Dipole_Debye 0.57636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.13

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 703.35

PM7_COSMO_Volue_cubic_ang 959.14

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 10.13

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 3.075286861005492

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-(10-methylundecanoyloxy)ethyl] (14~{R})-14-methylhexadecanoate

SMILES C(=O)(CCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC(C)CC

Canonical_SMILES OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCC(C)C)O)O

InChI 1/C35H69O10P/c1-5-31(4)23-19-15-10-8-6-7-9-11-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-13-12-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/f/h40H

InChI_3D 1S/C35H69O10P/c1-5-31(4)23-19-15-10-8-6-7-9-11-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-13-12-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/t31-,32+,33-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,19,18,20,17,21,15,16,14,22,23,12,13,24,25,10,11,26,27,7,8,28,30,29,31,32,33,34,35,1,2,39,40,36,37,38,41,42,44,45,43,46/E:(2,3)(40,41)/F:3,4,5,6,9,19,18,20,17,21,15,16,14,22,23,12,13,24,25,10,11,26,27,7,8,28,30,29,31,32,33,34,35,1,2,39,40,36,37,41,38,42,44,45,43,46/E:(2,3)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s16;s21;s22;s23;s24;s25;;;;;s4s5s26;s6s9s27;s28s30;s29s31;d1;d2;;s28;s34;;s1s29;s2s35;s30;s31;d38s41s44s45;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s35;s39;s40;s41;/rC:;-1.634,2.366,0;-1.634,17.366,0;-5.366,-7.2942,0;-5,-8.6603,0;-.634,15.366,0;-.5,-.866,0;-1.634,3.366,0;-1.634,16.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.634,11.366,0;-3,-5.1962,0;-1.634,12.366,0;-3.5,-6.0622,0;-1.634,13.366,0;-4,-6.9282,0;-1.634,14.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-4.5,-7.7942,0;-1.634,15.366,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-5.116,-6.8612,0;-5.616,-7.7272,0;-5.799,-7.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.634,14.866,0;-.634,15.866,0;-.134,15.366,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,16.366,0;-1.134,16.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-2.134,9.366,0;-1.134,9.366,0;-2.134,10.366,0;-1.134,10.366,0;-2.134,11.366,0;-1.134,11.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,12.366,0;-1.134,12.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,13.366,0;-2.134,13.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.134,14.366,0;-2.134,14.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-4.067,-8.0442,0;-2.134,15.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;

Duplicates ChEBI184232_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184232_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184232_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184232_s0.sdf

Formula	C₃₅H₆₉O₁₀P
MW	680.9
InChIKey	BUPAYLXSPQQVRZ-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	38
Unbranched_Chain	12
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.89
logP	8.4323
PSA	158.63
MR	187.248
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-635.17136
PM7_Total_Energy_ev	-8365.53869
PM7_Electronic_Energy_ev	-97362.08407
PM7_Dipole_Debye	0.57636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.13
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	703.35
PM7_COSMO_Volue_cubic_ang	959.14
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	10.13
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	3.075286861005492
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-(10-methylundecanoyloxy)ethyl] (14~{R})-14-methylhexadecanoate
SMILES	C(=O)(CCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC(C)CC
Canonical_SMILES	OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCC(C)C)O)O
InChI	1/C35H69O10P/c1-5-31(4)23-19-15-10-8-6-7-9-11-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-13-12-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/f/h40H
InChI_3D	1S/C35H69O10P/c1-5-31(4)23-19-15-10-8-6-7-9-11-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-13-12-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/t31-,32+,33-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,19,18,20,17,21,15,16,14,22,23,12,13,24,25,10,11,26,27,7,8,28,30,29,31,32,33,34,35,1,2,39,40,36,37,38,41,42,44,45,43,46/E:(2,3)(40,41)/F:3,4,5,6,9,19,18,20,17,21,15,16,14,22,23,12,13,24,25,10,11,26,27,7,8,28,30,29,31,32,33,34,35,1,2,39,40,36,37,41,38,42,44,45,43,46/E:(2,3)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s16;s21;s22;s23;s24;s25;;;;;s4s5s26;s6s9s27;s28s30;s29s31;d1;d2;;s28;s34;;s1s29;s2s35;s30;s31;d38s41s44s45;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s35;s39;s40;s41;/rC:;-1.634,2.366,0;-1.634,17.366,0;-5.366,-7.2942,0;-5,-8.6603,0;-.634,15.366,0;-.5,-.866,0;-1.634,3.366,0;-1.634,16.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.634,11.366,0;-3,-5.1962,0;-1.634,12.366,0;-3.5,-6.0622,0;-1.634,13.366,0;-4,-6.9282,0;-1.634,14.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-4.5,-7.7942,0;-1.634,15.366,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-5.116,-6.8612,0;-5.616,-7.7272,0;-5.799,-7.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.634,14.866,0;-.634,15.866,0;-.134,15.366,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,16.366,0;-1.134,16.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-2.134,9.366,0;-1.134,9.366,0;-2.134,10.366,0;-1.134,10.366,0;-2.134,11.366,0;-1.134,11.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,12.366,0;-1.134,12.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,13.366,0;-2.134,13.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.134,14.366,0;-2.134,14.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-4.067,-8.0442,0;-2.134,15.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;
Duplicates	ChEBI184232_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184232_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184232_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184232_s0.sdf