CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190092 (104189)

Formula C₂₉H₅₇O₁₀P

MW 596.74

InChIKey CONGBQWZYAQGJB-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 34

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.39

logP 6.6455

PSA 147.63

MR 158.329

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.86134

PM7_Total_Energy_ev -7465.53406

PM7_Electronic_Energy_ev -74728.38227

PM7_Dipole_Debye 3.06587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 634.65

PM7_COSMO_Volue_cubic_ang 804.68

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 2.7061952491622527

OPENEYE_Name [(2~{S})-2-(12-methoxydodecanoyloxy)-3-phosphonooxy-propyl] 12-methoxydodecanoate

SMILES C(=O)(CCCCCCCCCCCOC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC

Canonical_SMILES COCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCOC)COP(=O)(O)O

InChI 1/C29H57O10P/c1-35-23-19-15-11-7-3-5-9-13-17-21-28(30)37-25-27(26-38-40(32,33)34)39-29(31)22-18-14-10-6-4-8-12-16-20-24-36-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/f/h32-33H

InChI_3D 1S/C29H57O10P/c1-35-23-19-15-11-7-3-5-9-13-17-21-28(30)37-25-27(26-38-40(32,33)34)39-29(31)22-18-14-10-6-4-8-12-16-20-24-36-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/t27-/m0/s1

AuxInfo 1/1/N:3,4,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,23,24,5,6,25,26,27,28,29,1,2,30,31,32,33,34,37,38,35,39,36,40/E:(32,33,34)/F:3,4,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,23,24,5,6,25,26,27,28,29,1,2,30,31,33,34,32,37,38,35,39,36,40/E:(32,33)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;;s27s28;d1;d2;;;;s1s27;s2s29;s3s25;s4s26;s28;d32s33s34s39;s3;s3;s3;s4;s4;s4;s5;s5;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;s33;s34;/rC:;-1.634,2.366,0;-6.5,-11.2583,0;-1.634,15.366,0;-.5,-.866,0;-1.634,3.366,0;-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;-3,-5.1962,0;-1.634,8.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-4,-6.9282,0;-1.634,10.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-5,-8.6603,0;-1.634,12.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-6,-10.3923,0;-1.634,14.366,0;-4.5,.866,0;-5.5,.866,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-2.134,15.366,0;-1.134,15.366,0;-1.634,15.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-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;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,10.366,0;-1.134,10.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,11.366,0;-1.134,11.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,12.366,0;-1.134,12.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,13.366,0;-1.134,13.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;

Duplicates ChEBI190092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190092.sdf

Formula	C₂₉H₅₇O₁₀P
MW	596.74
InChIKey	CONGBQWZYAQGJB-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	34
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.39
logP	6.6455
PSA	147.63
MR	158.329
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.86134
PM7_Total_Energy_ev	-7465.53406
PM7_Electronic_Energy_ev	-74728.38227
PM7_Dipole_Debye	3.06587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	634.65
PM7_COSMO_Volue_cubic_ang	804.68
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	2.7061952491622527
OPENEYE_Name	[(2~{S})-2-(12-methoxydodecanoyloxy)-3-phosphonooxy-propyl] 12-methoxydodecanoate
SMILES	C(=O)(CCCCCCCCCCCOC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC
Canonical_SMILES	COCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCOC)COP(=O)(O)O
InChI	1/C29H57O10P/c1-35-23-19-15-11-7-3-5-9-13-17-21-28(30)37-25-27(26-38-40(32,33)34)39-29(31)22-18-14-10-6-4-8-12-16-20-24-36-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/f/h32-33H
InChI_3D	1S/C29H57O10P/c1-35-23-19-15-11-7-3-5-9-13-17-21-28(30)37-25-27(26-38-40(32,33)34)39-29(31)22-18-14-10-6-4-8-12-16-20-24-36-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/t27-/m0/s1
AuxInfo	1/1/N:3,4,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,23,24,5,6,25,26,27,28,29,1,2,30,31,32,33,34,37,38,35,39,36,40/E:(32,33,34)/F:3,4,15,16,13,14,17,18,11,12,19,20,9,10,21,22,7,8,23,24,5,6,25,26,27,28,29,1,2,30,31,33,34,32,37,38,35,39,36,40/E:(32,33)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;;s27s28;d1;d2;;;;s1s27;s2s29;s3s25;s4s26;s28;d32s33s34s39;s3;s3;s3;s4;s4;s4;s5;s5;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;s33;s34;/rC:;-1.634,2.366,0;-6.5,-11.2583,0;-1.634,15.366,0;-.5,-.866,0;-1.634,3.366,0;-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;-3,-5.1962,0;-1.634,8.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-4,-6.9282,0;-1.634,10.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-5,-8.6603,0;-1.634,12.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-6,-10.3923,0;-1.634,14.366,0;-4.5,.866,0;-5.5,.866,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-2.134,15.366,0;-1.134,15.366,0;-1.634,15.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-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;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,10.366,0;-1.134,10.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,11.366,0;-1.134,11.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,12.366,0;-1.134,12.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,13.366,0;-1.134,13.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
Duplicates	ChEBI190092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190092.sdf