CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187410_s0_p0 (101833)

Formula C₄₁H₈₃N₂O₆P

MW 731.09

InChIKey BUNPCMSTWXDZQU-VILRJTNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 43

Unbranched_Chain 22

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 13.26

logP 12.7047

PSA 140.92

MR 217.593

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.28974

PM7_Total_Energy_ev -8483.08507

PM7_Electronic_Energy_ev -97346.01721

PM7_Dipole_Debye 3.2152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 830.63

PM7_COSMO_Volue_cubic_ang 1050.04

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 2.530599523500108

OPENEYE_Name 2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-(tricosanoylamino)hexadec-4-enyl] hydrogen phosphate

SMILES C(=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC

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

InChI 1/C41H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/f/h43,46H

InChI_3D 1S/C41H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b34-32+/t39-,40-/m0/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,33,35,36,34,32,30,28,18,26,14,23,10,19,6,15,1,11,2,7,37,38,39,41,40,3,42,43,46,44,45,47,48,49,50/E:(46,47)/F:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,33,35,36,34,32,30,28,18,26,14,23,10,19,6,15,1,11,2,7,37,38,39,41,40,3,42,43,46,44,47,45,48,49,50/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;s2;s39s40;s37;s3s41;d3;;s40;;s38;s39;d45s47s48s49;s1;s2;s4;s4;s4;s5;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s42;s43;s46;s47;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5.5,9.5263,0;-4.6699,15.3564,0;-.5,.866,0;3.0981,-2.0981,0;-5,8.6603,0;-4.1699,14.4904,0;-1,1.7321,0;3.9641,-1.5981,0;-4.5,7.7942,0;-3.6699,13.6243,0;-1.5,2.5981,0;4.8301,-1.0981,0;-4,6.9282,0;-3.1699,12.7583,0;-2,3.4641,0;4.3301,-.2321,0;-3.5,6.0622,0;-2.6699,11.8923,0;-2.5,4.3301,0;3.8301,.634,0;-3,5.1962,0;-2.1699,11.0263,0;3.3301,1.5,0;-1.6699,10.1602,0;2.8301,2.366,0;-1.1699,9.2942,0;2.3301,3.232,0;-.6699,8.4282,0;1.8301,4.0981,0;-.1699,7.5622,0;1.3301,4.9641,0;.3301,6.6961,0;.8301,5.8301,0;-.5981,-6.6962,0;.2679,-6.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.4641,-7.1962,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-4.2369,15.6064,0;-5.1029,15.1064,0;-4.9199,15.7894,0;-.933,.616,0;-.067,1.116,0;3.3481,-2.5311,0;2.8481,-1.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.6029,14.2404,0;-3.7369,14.7404,0;-1.433,1.4821,0;-.567,1.9821,0;4.2141,-2.0311,0;3.7141,-1.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.1029,13.3743,0;-3.2369,13.8743,0;-1.933,2.3481,0;-1.067,2.8481,0;5.2631,-.8481,0;5.0801,-1.5311,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.6029,12.5083,0;-2.7369,13.0083,0;-2.433,3.2141,0;-1.567,3.7141,0;4.7631,.0179,0;3.8971,-.4821,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.1029,11.6423,0;-2.2369,12.1423,0;-2.933,4.0801,0;-2.067,4.5801,0;4.2631,.884,0;3.3971,.384,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.6029,10.7763,0;-1.7369,11.2763,0;3.7631,1.75,0;2.8971,1.25,0;-2.1029,9.9102,0;-1.2369,10.4102,0;3.2631,2.616,0;2.3971,2.116,0;-1.6029,9.0442,0;-.7369,9.5442,0;2.7631,3.482,0;1.8971,2.982,0;-1.1029,8.1782,0;-.2369,8.6782,0;2.2631,4.3481,0;1.3971,3.8481,0;-.6029,7.3122,0;.2631,7.8122,0;1.7631,5.2141,0;.8971,4.7141,0;-.1029,6.4461,0;.7631,6.9461,0;1.2631,6.0801,0;.3971,5.5801,0;-.8481,-6.2631,0;-.3481,-7.1292,0;.5179,-6.6292,0;.0179,-5.7631,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;-1.8971,-6.9462,0;-1.4641,-7.6962,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.299,-4.9462,0;

Duplicates ChEBI187410_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187410_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187410_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187410_s0_p0.sdf

Formula	C₄₁H₈₃N₂O₆P
MW	731.09
InChIKey	BUNPCMSTWXDZQU-VILRJTNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	43
Unbranched_Chain	22
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	13.26
logP	12.7047
PSA	140.92
MR	217.593
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.28974
PM7_Total_Energy_ev	-8483.08507
PM7_Electronic_Energy_ev	-97346.01721
PM7_Dipole_Debye	3.2152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	830.63
PM7_COSMO_Volue_cubic_ang	1050.04
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	2.530599523500108
OPENEYE_Name	2-aminoethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-(tricosanoylamino)hexadec-4-enyl] hydrogen phosphate
SMILES	C(=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C41H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/f/h43,46H
InChI_3D	1S/C41H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b34-32+/t39-,40-/m0/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,33,35,36,34,32,30,28,18,26,14,23,10,19,6,15,1,11,2,7,37,38,39,41,40,3,42,43,46,44,45,47,48,49,50/E:(46,47)/F:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,33,35,36,34,32,30,28,18,26,14,23,10,19,6,15,1,11,2,7,37,38,39,41,40,3,42,43,46,44,47,45,48,49,50/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;s2;s39s40;s37;s3s41;d3;;s40;;s38;s39;d45s47s48s49;s1;s2;s4;s4;s4;s5;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s42;s43;s46;s47;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5.5,9.5263,0;-4.6699,15.3564,0;-.5,.866,0;3.0981,-2.0981,0;-5,8.6603,0;-4.1699,14.4904,0;-1,1.7321,0;3.9641,-1.5981,0;-4.5,7.7942,0;-3.6699,13.6243,0;-1.5,2.5981,0;4.8301,-1.0981,0;-4,6.9282,0;-3.1699,12.7583,0;-2,3.4641,0;4.3301,-.2321,0;-3.5,6.0622,0;-2.6699,11.8923,0;-2.5,4.3301,0;3.8301,.634,0;-3,5.1962,0;-2.1699,11.0263,0;3.3301,1.5,0;-1.6699,10.1602,0;2.8301,2.366,0;-1.1699,9.2942,0;2.3301,3.232,0;-.6699,8.4282,0;1.8301,4.0981,0;-.1699,7.5622,0;1.3301,4.9641,0;.3301,6.6961,0;.8301,5.8301,0;-.5981,-6.6962,0;.2679,-6.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.4641,-7.1962,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-4.2369,15.6064,0;-5.1029,15.1064,0;-4.9199,15.7894,0;-.933,.616,0;-.067,1.116,0;3.3481,-2.5311,0;2.8481,-1.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.6029,14.2404,0;-3.7369,14.7404,0;-1.433,1.4821,0;-.567,1.9821,0;4.2141,-2.0311,0;3.7141,-1.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.1029,13.3743,0;-3.2369,13.8743,0;-1.933,2.3481,0;-1.067,2.8481,0;5.2631,-.8481,0;5.0801,-1.5311,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.6029,12.5083,0;-2.7369,13.0083,0;-2.433,3.2141,0;-1.567,3.7141,0;4.7631,.0179,0;3.8971,-.4821,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.1029,11.6423,0;-2.2369,12.1423,0;-2.933,4.0801,0;-2.067,4.5801,0;4.2631,.884,0;3.3971,.384,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.6029,10.7763,0;-1.7369,11.2763,0;3.7631,1.75,0;2.8971,1.25,0;-2.1029,9.9102,0;-1.2369,10.4102,0;3.2631,2.616,0;2.3971,2.116,0;-1.6029,9.0442,0;-.7369,9.5442,0;2.7631,3.482,0;1.8971,2.982,0;-1.1029,8.1782,0;-.2369,8.6782,0;2.2631,4.3481,0;1.3971,3.8481,0;-.6029,7.3122,0;.2631,7.8122,0;1.7631,5.2141,0;.8971,4.7141,0;-.1029,6.4461,0;.7631,6.9461,0;1.2631,6.0801,0;.3971,5.5801,0;-.8481,-6.2631,0;-.3481,-7.1292,0;.5179,-6.6292,0;.0179,-5.7631,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;-1.8971,-6.9462,0;-1.4641,-7.6962,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.299,-4.9462,0;
Duplicates	ChEBI187410_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187410_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187410_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187410_s0_p0.sdf