CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187229_s0 (101670)

Formula C₃₂H₆₄O₁₃P₂

MW 718.8

InChIKey KMXCOCDRVIPWFQ-OXWJLTIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 38

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 8.06

logP 7.379

PSA 214.97

MR 183.737

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -817.87802

PM7_Total_Energy_ev -8993.43995

PM7_Electronic_Energy_ev -111691.49846

PM7_Dipole_Debye 6.24692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 588.99

PM7_COSMO_Volue_cubic_ang 947.91

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 2.890148237604841

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10~{R})-10-methyldodecanoate

SMILES C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCC(C)C

Canonical_SMILES CC[C@H](CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCC(C)C)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)C

InChI 1/C32H64O13P2/c1-5-28(4)20-16-12-9-10-13-17-21-31(34)41-25-30(26-44-47(39,40)43-24-29(33)23-42-46(36,37)38)45-32(35)22-18-14-8-6-7-11-15-19-27(2)3/h27-30,33H,5-26H2,1-4H3,(H,39,40)(H2,36,37,38)/f/h36-37,39H

InChI_3D 1S/C32H64O13P2/c1-5-28(4)20-16-12-9-10-13-17-21-31(34)41-25-30(26-44-47(39,40)43-24-29(33)23-42-46(36,37)38)45-32(35)22-18-14-8-6-7-11-15-19-27(2)3/h27-30,33H,5-26H2,1-4H3,(H,39,40)(H2,36,37,38)/t28-,29+,30-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,17,18,15,16,14,20,19,12,13,21,22,10,11,23,24,7,8,27,28,25,26,29,30,32,31,1,2,37,33,34,35,38,39,36,40,41,43,45,44,42,46,47/E:(2,3)(36,37,38)(39,40)/F:3,4,5,6,9,17,18,15,16,14,20,19,12,13,21,22,10,11,23,24,7,8,27,28,25,26,29,30,32,31,1,2,37,33,34,38,39,35,40,36,41,43,45,44,42,46,47/E:(2,3)(36,37)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s16;s18;s20;s19;s21;s22;;;;;s4s5s23;s6s9s24;s25s26;s27s28;d1;d2;;;s32;;;;s1s25;s2s31;s27;s26;s28;d35s38s39s43;d36s40s44s45;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;s30;s31;s32;s37;s38;s39;s40;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-9.3923,8.4641,0;-10.7583,8.0981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-3.366,-3.8301,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-3.866,-4.6962,0;-9.0263,7.0981,0;-4.366,-5.5622,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-9.8923,7.5981,0;-4.866,-6.4282,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-8.9593,8.2141,0;-9.8253,8.7141,0;-9.1423,8.8971,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-11.1913,8.3481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-10.1423,7.1651,0;-4.433,-6.6782,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;

Duplicates ChEBI187229_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187229_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187229_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187229_s0.sdf

Formula	C₃₂H₆₄O₁₃P₂
MW	718.8
InChIKey	KMXCOCDRVIPWFQ-OXWJLTIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	38
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	8.06
logP	7.379
PSA	214.97
MR	183.737
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-817.87802
PM7_Total_Energy_ev	-8993.43995
PM7_Electronic_Energy_ev	-111691.49846
PM7_Dipole_Debye	6.24692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	588.99
PM7_COSMO_Volue_cubic_ang	947.91
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	2.890148237604841
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10~{R})-10-methyldodecanoate
SMILES	C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCC(C)C
Canonical_SMILES	CC[C@H](CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCC(C)C)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)C
InChI	1/C32H64O13P2/c1-5-28(4)20-16-12-9-10-13-17-21-31(34)41-25-30(26-44-47(39,40)43-24-29(33)23-42-46(36,37)38)45-32(35)22-18-14-8-6-7-11-15-19-27(2)3/h27-30,33H,5-26H2,1-4H3,(H,39,40)(H2,36,37,38)/f/h36-37,39H
InChI_3D	1S/C32H64O13P2/c1-5-28(4)20-16-12-9-10-13-17-21-31(34)41-25-30(26-44-47(39,40)43-24-29(33)23-42-46(36,37)38)45-32(35)22-18-14-8-6-7-11-15-19-27(2)3/h27-30,33H,5-26H2,1-4H3,(H,39,40)(H2,36,37,38)/t28-,29+,30-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,17,18,15,16,14,20,19,12,13,21,22,10,11,23,24,7,8,27,28,25,26,29,30,32,31,1,2,37,33,34,35,38,39,36,40,41,43,45,44,42,46,47/E:(2,3)(36,37,38)(39,40)/F:3,4,5,6,9,17,18,15,16,14,20,19,12,13,21,22,10,11,23,24,7,8,27,28,25,26,29,30,32,31,1,2,37,33,34,38,39,35,40,36,41,43,45,44,42,46,47/E:(2,3)(36,37)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s16;s18;s20;s19;s21;s22;;;;;s4s5s23;s6s9s24;s25s26;s27s28;d1;d2;;;s32;;;;s1s25;s2s31;s27;s26;s28;d35s38s39s43;d36s40s44s45;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;s30;s31;s32;s37;s38;s39;s40;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-9.3923,8.4641,0;-10.7583,8.0981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-3.366,-3.8301,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-3.866,-4.6962,0;-9.0263,7.0981,0;-4.366,-5.5622,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-9.8923,7.5981,0;-4.866,-6.4282,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-8.9593,8.2141,0;-9.8253,8.7141,0;-9.1423,8.8971,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-11.1913,8.3481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-10.1423,7.1651,0;-4.433,-6.6782,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;
Duplicates	ChEBI187229_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187229_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187229_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187229_s0.sdf