CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189907_s0_p0 (104021)

Formula C₃₆H₇₁N₂O₆P

MW 658.94

InChIKey YAWKJMJDATUWGZ-ZZPFTVCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 37

Unbranched_Chain 17

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 10.55

logP 10.5302

PSA 140.92

MR 193.084

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.21155

PM7_Total_Energy_ev -7705.63578

PM7_Electronic_Energy_ev -80705.84102

PM7_Dipole_Debye 5.18392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 778.34

PM7_COSMO_Volue_cubic_ang 903.59

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.785195009460738

OPENEYE_Name 2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(octadecanoylamino)hexadeca-4,6-dienyl] hydrogen phosphate

SMILES C(=CCCCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCCC)O)CO[P@](=O)(OCCN)O

InChI 1/C36H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h38,41H

InChI_3D 1S/C36H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-,35-/m0/s1

AuxInfo 1/1/N:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,31,30,28,12,26,8,24,3,21,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,40,42,43,44,45/E:(41,42)/F:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,31,30,28,12,26,8,24,3,21,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,42,40,43,44,45/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27;s28;s29s30;;s32;;s4;s34s35;s32;s5s36;d5;;s35;;s33;s34;d40s42s43s44;s1;s2;s3;s4;s6;s6;s6;s7;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;s34;s35;s36;s37;s37;s38;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;4,8.6603,0;13.0885,-12.5981,0;0,1.7321,0;-.7679,-4.5981,0;3.5,7.7942,0;12.2224,-12.0981,0;.5,2.5981,0;.0981,-5.0981,0;3,6.9282,0;11.3564,-11.5981,0;1,3.4641,0;.9641,-5.5981,0;2.5,6.0622,0;10.4904,-11.0981,0;1.5,4.3301,0;1.8301,-6.0981,0;2,5.1962,0;9.6244,-10.5981,0;2.6962,-6.5981,0;8.7583,-10.0981,0;3.5622,-7.0981,0;7.8923,-9.5981,0;4.4282,-7.5981,0;7.0263,-9.0981,0;5.2942,-8.0981,0;6.1603,-8.5981,0;-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;-1,.866,0;-1.75,-.433,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;12.8385,-13.0311,0;13.3385,-12.1651,0;13.5215,-12.8481,0;-.433,1.9821,0;.433,1.4821,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;3.933,7.5442,0;3.067,8.0442,0;12.4724,-11.6651,0;11.9724,-12.5311,0;.067,2.8481,0;.933,2.3481,0;-.1519,-5.5311,0;.3481,-4.6651,0;3.433,6.6782,0;2.567,7.1782,0;11.6064,-11.1651,0;11.1064,-12.0311,0;.567,3.7141,0;1.433,3.2141,0;.7141,-6.0311,0;1.2141,-5.1651,0;2.933,5.8122,0;2.067,6.3122,0;10.7404,-10.6651,0;10.2404,-11.5311,0;1.067,4.5801,0;1.933,4.0801,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.433,4.9462,0;1.567,5.4462,0;9.8744,-10.1651,0;9.3744,-11.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;6.4103,-8.1651,0;5.9103,-9.0311,0;-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 ChEBI189907_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189907_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189907_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189907_s0_p0.sdf

Formula	C₃₆H₇₁N₂O₆P
MW	658.94
InChIKey	YAWKJMJDATUWGZ-ZZPFTVCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	37
Unbranched_Chain	17
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	10.55
logP	10.5302
PSA	140.92
MR	193.084
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.21155
PM7_Total_Energy_ev	-7705.63578
PM7_Electronic_Energy_ev	-80705.84102
PM7_Dipole_Debye	5.18392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	778.34
PM7_COSMO_Volue_cubic_ang	903.59
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.785195009460738
OPENEYE_Name	2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(octadecanoylamino)hexadeca-4,6-dienyl] hydrogen phosphate
SMILES	C(=CCCCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C36H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h38,41H
InChI_3D	1S/C36H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-,35-/m0/s1
AuxInfo	1/1/N:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,31,30,28,12,26,8,24,3,21,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,40,42,43,44,45/E:(41,42)/F:7,6,11,10,15,14,19,18,23,22,25,20,27,16,29,31,30,28,12,26,8,24,3,21,1,17,2,13,4,9,32,33,34,36,35,5,37,38,41,39,42,40,43,44,45/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27;s28;s29s30;;s32;;s4;s34s35;s32;s5s36;d5;;s35;;s33;s34;d40s42s43s44;s1;s2;s3;s4;s6;s6;s6;s7;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;s34;s35;s36;s37;s37;s38;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;4,8.6603,0;13.0885,-12.5981,0;0,1.7321,0;-.7679,-4.5981,0;3.5,7.7942,0;12.2224,-12.0981,0;.5,2.5981,0;.0981,-5.0981,0;3,6.9282,0;11.3564,-11.5981,0;1,3.4641,0;.9641,-5.5981,0;2.5,6.0622,0;10.4904,-11.0981,0;1.5,4.3301,0;1.8301,-6.0981,0;2,5.1962,0;9.6244,-10.5981,0;2.6962,-6.5981,0;8.7583,-10.0981,0;3.5622,-7.0981,0;7.8923,-9.5981,0;4.4282,-7.5981,0;7.0263,-9.0981,0;5.2942,-8.0981,0;6.1603,-8.5981,0;-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;-1,.866,0;-1.75,-.433,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;12.8385,-13.0311,0;13.3385,-12.1651,0;13.5215,-12.8481,0;-.433,1.9821,0;.433,1.4821,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;3.933,7.5442,0;3.067,8.0442,0;12.4724,-11.6651,0;11.9724,-12.5311,0;.067,2.8481,0;.933,2.3481,0;-.1519,-5.5311,0;.3481,-4.6651,0;3.433,6.6782,0;2.567,7.1782,0;11.6064,-11.1651,0;11.1064,-12.0311,0;.567,3.7141,0;1.433,3.2141,0;.7141,-6.0311,0;1.2141,-5.1651,0;2.933,5.8122,0;2.067,6.3122,0;10.7404,-10.6651,0;10.2404,-11.5311,0;1.067,4.5801,0;1.933,4.0801,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.433,4.9462,0;1.567,5.4462,0;9.8744,-10.1651,0;9.3744,-11.0311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;6.4103,-8.1651,0;5.9103,-9.0311,0;-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	ChEBI189907_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189907_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189907_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189907_s0_p0.sdf