CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178288 (94418)

Formula C₃₄H₆₇O₈P

MW 634.87

InChIKey CUTRUVAFYRBETA-PHLAQJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 37

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.15

logP 10.1232

PSA 129.17

MR 180.194

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.19677

PM7_Total_Energy_ev -7625.85224

PM7_Electronic_Energy_ev -82486.08302

PM7_Dipole_Debye 3.66395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 700.64

PM7_COSMO_Volue_cubic_ang 893.04

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 2.896657290820471

OPENEYE_Name [(2~{R})-2-pentadecanoyloxy-3-phosphonooxy-propyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O

InChI 1/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/f/h37-38H

InChI_3D 1S/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,30,29,26,25,21,22,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,37,38,39,40,42,41,43/E:(37,38,39)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,30,29,26,25,21,22,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,38,39,37,40,42,41,43/E:(37,38)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s28s29;;;s32s33;d1;d2;;;;s1s32;s2s34;s33;d37s38s39s42;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;/rC:;-1.2321,2.5981,0;-13.3564,9.5981,0;-7.5,-12.9904,0;-.5,-.866,0;-2.0981,3.0981,0;-12.4904,9.0981,0;-7,-12.1244,0;-1,-1.7321,0;-2.9641,3.5981,0;-11.6244,8.5981,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-10.7583,8.0981,0;-6,-10.3923,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.8923,7.5981,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-9.0263,7.0981,0;-5,-8.6603,0;-3,-5.1962,0;-6.4282,5.5981,0;-8.1603,6.5981,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI178288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178288.sdf

Formula	C₃₄H₆₇O₈P
MW	634.87
InChIKey	CUTRUVAFYRBETA-PHLAQJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	37
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.15
logP	10.1232
PSA	129.17
MR	180.194
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.19677
PM7_Total_Energy_ev	-7625.85224
PM7_Electronic_Energy_ev	-82486.08302
PM7_Dipole_Debye	3.66395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	700.64
PM7_COSMO_Volue_cubic_ang	893.04
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	2.896657290820471
OPENEYE_Name	[(2~{R})-2-pentadecanoyloxy-3-phosphonooxy-propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChI	1/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/f/h37-38H
InChI_3D	1S/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,30,29,26,25,21,22,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,37,38,39,40,42,41,43/E:(37,38,39)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,30,29,26,25,21,22,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,38,39,37,40,42,41,43/E:(37,38)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s28s29;;;s32s33;d1;d2;;;;s1s32;s2s34;s33;d37s38s39s42;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;/rC:;-1.2321,2.5981,0;-13.3564,9.5981,0;-7.5,-12.9904,0;-.5,-.866,0;-2.0981,3.0981,0;-12.4904,9.0981,0;-7,-12.1244,0;-1,-1.7321,0;-2.9641,3.5981,0;-11.6244,8.5981,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-10.7583,8.0981,0;-6,-10.3923,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.8923,7.5981,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-9.0263,7.0981,0;-5,-8.6603,0;-3,-5.1962,0;-6.4282,5.5981,0;-8.1603,6.5981,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI178288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178288.sdf