CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178289 (94419)

Formula C₃₄H₆₇O₈P

MW 634.87

InChIKey SMTIEPKFPFSXNH-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 18

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 -569.46479

PM7_Total_Energy_ev -7626.02349

PM7_Electronic_Energy_ev -81540.71836

PM7_Dipole_Debye 2.12008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 687.36

PM7_COSMO_Volue_cubic_ang 896.77

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 9.86

PM7_Global_Hardness_ev 4.93

PM7_Global_Softness_ev 0.2028397565922921

PM7_Chemical_Potential_ev -5.33

PM7_Electronigativity_ev 5.33

PM7_Back_Donation_Energy_ev -1.2325

PM7_Electrophilicity_ev 2.8812271805273832

OPENEYE_Name [(2~{R})-2-dodecanoyloxy-3-phosphonooxy-propyl] nonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O

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

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

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,26,28,30,31,29,27,25,22,21,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,37,38,39,40,42,41,43/E:(37,38,39)/F:4,3,8,7,12,11,16,15,20,19,24,23,26,28,30,31,29,27,25,22,21,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,38,39,37,40,42,41,43/E:(37,38)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29s30;;;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:;-1.634,2.366,0;-1.634,13.366,0;-9,-15.5885,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-8.5,-14.7224,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,11.366,0;-8,-13.8564,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,10.366,0;-7.5,-12.9904,0;-2,-3.4641,0;-1.634,6.366,0;-1.634,9.366,0;-7,-12.1244,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-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;-4.5,.866,0;-5.5,.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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 ChEBI178289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178289.sdf

Formula	C₃₄H₆₇O₈P
MW	634.87
InChIKey	SMTIEPKFPFSXNH-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	18
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	-569.46479
PM7_Total_Energy_ev	-7626.02349
PM7_Electronic_Energy_ev	-81540.71836
PM7_Dipole_Debye	2.12008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	687.36
PM7_COSMO_Volue_cubic_ang	896.77
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	9.86
PM7_Global_Hardness_ev	4.93
PM7_Global_Softness_ev	0.2028397565922921
PM7_Chemical_Potential_ev	-5.33
PM7_Electronigativity_ev	5.33
PM7_Back_Donation_Energy_ev	-1.2325
PM7_Electrophilicity_ev	2.8812271805273832
OPENEYE_Name	[(2~{R})-2-dodecanoyloxy-3-phosphonooxy-propyl] nonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C34H67O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-20-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/f/h37-38H
InChI_3D	1S/C34H67O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-20-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,26,28,30,31,29,27,25,22,21,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,37,38,39,40,42,41,43/E:(37,38,39)/F:4,3,8,7,12,11,16,15,20,19,24,23,26,28,30,31,29,27,25,22,21,17,18,13,14,9,10,5,6,32,33,34,1,2,35,36,38,39,37,40,42,41,43/E:(37,38)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29s30;;;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:;-1.634,2.366,0;-1.634,13.366,0;-9,-15.5885,0;-.5,-.866,0;-1.634,3.366,0;-1.634,12.366,0;-8.5,-14.7224,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,11.366,0;-8,-13.8564,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.634,10.366,0;-7.5,-12.9904,0;-2,-3.4641,0;-1.634,6.366,0;-1.634,9.366,0;-7,-12.1244,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-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;-4.5,.866,0;-5.5,.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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	ChEBI178289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178289.sdf