CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186410_s0_p0 (100944)

Formula C₃₆H₆₉N₂O₆P

MW 656.92

InChIKey FPXGVDNURGUQHJ-ZZPFTVCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 36

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.48

logP 10.3062

PSA 140.92

MR 192.61

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.33671

PM7_Total_Energy_ev -7677.83152

PM7_Electronic_Energy_ev -89465.21848

PM7_Dipole_Debye 5.15914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 709.12

PM7_COSMO_Volue_cubic_ang 932.04

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 2.5995024909668234

OPENEYE_Name 2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-[[(~{Z})-icos-11-enoyl]amino]tetradeca-4,6-dienyl] hydrogen phosphate

SMILES C(=CCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCCN)O

InChI 1/C36H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h15-16,23,25,27,29,34-35,39H,3-14,17-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h38,41H

InChI_3D 1S/C36H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h15-16,23,25,27,29,34-35,39H,3-14,17-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b16-15-,25-23+,29-27+/t34-,35-/m0/s1

AuxInfo 1/1/N:9,8,15,14,21,20,27,26,28,22,23,16,17,11,5,6,12,18,24,29,10,31,3,30,1,25,2,19,4,13,32,33,34,36,35,7,37,38,41,39,40,42,43,44,45/E:(41,42)/F:9,8,15,14,21,20,27,26,28,22,23,16,17,11,5,6,12,18,24,29,10,31,3,30,1,25,2,19,4,13,32,33,34,36,35,7,37,38,41,39,42,40,43,44,45/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s27;s24;s25;s29s30;;s32;;s4;s34s35;s32;s7s36;d7;;s35;;s33;s34;d40s42s43s44;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s34;s35;s36;s37;s37;s38;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;7.8923,-8.5981,0;7.0263,-9.0981,0;-1.634,-4.0981,0;-7.5,.866,0;14.8205,-12.5981,0;-1.5,.866,0;8.7583,-9.0981,0;6.1603,-8.5981,0;-.7679,-4.5981,0;-6.5,.866,0;13.9545,-12.0981,0;-2.5,.866,0;9.6244,-9.5981,0;5.2942,-8.0981,0;.0981,-5.0981,0;-5.5,.866,0;13.0885,-11.5981,0;-3.5,.866,0;10.4904,-10.0981,0;4.4282,-7.5981,0;.9641,-5.5981,0;-4.5,.866,0;12.2224,-11.0981,0;11.3564,-10.5981,0;3.5622,-7.0981,0;1.8301,-6.0981,0;2.6962,-6.5981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;7.8923,-8.0981,0;7.0263,-9.5981,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;14.5705,-13.0311,0;15.0705,-12.1651,0;15.2535,-12.8481,0;-1.5,.366,0;-1.5,1.366,0;8.5083,-9.5311,0;9.0083,-8.6651,0;6.4103,-8.1651,0;5.9103,-9.0311,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;14.2045,-11.6651,0;13.7045,-12.5311,0;-2.5,1.366,0;-2.5,.366,0;9.3744,-10.0311,0;9.8744,-9.1651,0;5.5442,-7.6651,0;5.0442,-8.5311,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;13.3385,-11.1651,0;12.8385,-12.0311,0;-3.5,1.366,0;-3.5,.366,0;10.2404,-10.5311,0;10.7404,-9.6651,0;4.6782,-7.1651,0;4.1782,-8.0311,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;12.4724,-10.6651,0;11.9724,-11.5311,0;11.1064,-11.0311,0;11.6064,-10.1651,0;3.8122,-6.6651,0;3.3122,-7.5311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.9462,-6.1651,0;2.4462,-7.0311,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;

Duplicates ChEBI186410_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186410_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186410_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186410_s0_p0.sdf

Formula	C₃₆H₆₉N₂O₆P
MW	656.92
InChIKey	FPXGVDNURGUQHJ-ZZPFTVCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	36
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.48
logP	10.3062
PSA	140.92
MR	192.61
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.33671
PM7_Total_Energy_ev	-7677.83152
PM7_Electronic_Energy_ev	-89465.21848
PM7_Dipole_Debye	5.15914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	709.12
PM7_COSMO_Volue_cubic_ang	932.04
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	2.5995024909668234
OPENEYE_Name	2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-[[(~{Z})-icos-11-enoyl]amino]tetradeca-4,6-dienyl] hydrogen phosphate
SMILES	C(=CCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C36H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h15-16,23,25,27,29,34-35,39H,3-14,17-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h38,41H
InChI_3D	1S/C36H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h15-16,23,25,27,29,34-35,39H,3-14,17-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b16-15-,25-23+,29-27+/t34-,35-/m0/s1
AuxInfo	1/1/N:9,8,15,14,21,20,27,26,28,22,23,16,17,11,5,6,12,18,24,29,10,31,3,30,1,25,2,19,4,13,32,33,34,36,35,7,37,38,41,39,40,42,43,44,45/E:(41,42)/F:9,8,15,14,21,20,27,26,28,22,23,16,17,11,5,6,12,18,24,29,10,31,3,30,1,25,2,19,4,13,32,33,34,36,35,7,37,38,41,39,42,40,43,44,45/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s27;s24;s25;s29s30;;s32;;s4;s34s35;s32;s7s36;d7;;s35;;s33;s34;d40s42s43s44;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s34;s35;s36;s37;s37;s38;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;7.8923,-8.5981,0;7.0263,-9.0981,0;-1.634,-4.0981,0;-7.5,.866,0;14.8205,-12.5981,0;-1.5,.866,0;8.7583,-9.0981,0;6.1603,-8.5981,0;-.7679,-4.5981,0;-6.5,.866,0;13.9545,-12.0981,0;-2.5,.866,0;9.6244,-9.5981,0;5.2942,-8.0981,0;.0981,-5.0981,0;-5.5,.866,0;13.0885,-11.5981,0;-3.5,.866,0;10.4904,-10.0981,0;4.4282,-7.5981,0;.9641,-5.5981,0;-4.5,.866,0;12.2224,-11.0981,0;11.3564,-10.5981,0;3.5622,-7.0981,0;1.8301,-6.0981,0;2.6962,-6.5981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;7.8923,-8.0981,0;7.0263,-9.5981,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;14.5705,-13.0311,0;15.0705,-12.1651,0;15.2535,-12.8481,0;-1.5,.366,0;-1.5,1.366,0;8.5083,-9.5311,0;9.0083,-8.6651,0;6.4103,-8.1651,0;5.9103,-9.0311,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;14.2045,-11.6651,0;13.7045,-12.5311,0;-2.5,1.366,0;-2.5,.366,0;9.3744,-10.0311,0;9.8744,-9.1651,0;5.5442,-7.6651,0;5.0442,-8.5311,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;13.3385,-11.1651,0;12.8385,-12.0311,0;-3.5,1.366,0;-3.5,.366,0;10.2404,-10.5311,0;10.7404,-9.6651,0;4.6782,-7.1651,0;4.1782,-8.0311,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;12.4724,-10.6651,0;11.9724,-11.5311,0;11.1064,-11.0311,0;11.6064,-10.1651,0;3.8122,-6.6651,0;3.3122,-7.5311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.9462,-6.1651,0;2.4462,-7.0311,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;
Duplicates	ChEBI186410_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186410_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186410_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186410_s0_p0.sdf