CompChem-Database: details for selected entry

ChEBI187030_s0_p0 (101488)

FormulaC39H76NO7P
MW702.01
InChIKeyJHPMSVBZQKOREU-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds123
Rotat_Bonds40
Unbranched_Chain18
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.23
logP12.0022
PSA127.12
MR205.712
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-472.12542
PM7_Total_Energy_ev-8250.2463
PM7_Electronic_Energy_ev-96578.93392
PM7_Dipole_Debye2.2306
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.569
PM7_LUMO_Energy_ev-0.345
PM7_COSMO_Area_square_ang799.83
PM7_COSMO_Volue_cubic_ang971.86
PM7_Electron_Affinity_ev0.345
PM7_Ionization_Energy_ev9.569
PM7_Energy_Gap_ev9.224
PM7_Global_Hardness_ev4.612
PM7_Global_Softness_ev0.2168256721595837
PM7_Chemical_Potential_ev-4.957
PM7_Electronigativity_ev4.957
PM7_Back_Donation_Energy_ev-1.153
PM7_Electrophilicity_ev2.6639038378143973
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI1/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,40H2,1-2H3,(H,42,43)/f/h42H
InChI_3D1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-/t38-/m1/s1
AuxInfo1/1/N:6,7,12,13,17,18,14,21,9,23,3,24,1,25,8,26,2,27,4,10,28,15,29,19,30,22,31,20,32,16,33,11,34,35,36,37,38,39,5,40,41,42,43,45,46,47,44,48/E:(42,43)/F:6,7,12,13,17,18,14,21,9,23,3,24,1,25,8,26,2,27,4,10,28,15,29,19,30,22,31,20,32,16,33,11,34,35,36,37,38,39,5,40,41,43,42,45,46,47,44,48/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s33;s34;;;s37s38;s34;d5;;;s5s39;s35s37;s36;s38;d42s43s46s47;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;s35;s36;s36;s37;s37;s38;s38;s39;s40;s40;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;2,-5.1962,0;-21.5885,2.0718,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;1.5,-4.3301,0;-20.7224,1.5718,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;1,-3.4641,0;-19.8564,1.0718,0;-3.5,-.866,0;-4.5,-2.5981,0;-18.9904,.5718,0;-4,-1.7321,0;-18.1244,.0718,0;-17.2583,-.4282,0;-16.3923,-.9282,0;-15.5263,-1.4282,0;-14.6603,-1.9282,0;-13.7942,-2.4282,0;-12.9282,-2.9282,0;-12.0622,-3.4282,0;-11.1962,-3.9282,0;-10.3301,-4.4282,0;-9.4641,-4.9282,0;-1.9019,-5.8301,0;-8.5981,-5.4282,0;-2.4019,-6.6962,0;-6.866,-6.4282,0;-5.134,-7.4282,0;-6,-6.9282,0;-1.4019,-4.9641,0;-7,-5.1962,0;-2.5359,-8.9282,0;-3.9019,-9.2942,0;-5.5,-6.0622,0;-7.7321,-5.9282,0;-2.9019,-7.5622,0;-4.268,-7.9282,0;-3.4019,-8.4282,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-21.8385,1.6388,0;-21.3385,2.5048,0;-22.0215,2.3218,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;-20.4724,2.0048,0;-20.9724,1.1388,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;1.433,-3.2141,0;.567,-3.7141,0;-19.6064,1.5048,0;-20.1064,.6388,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-18.7404,1.0048,0;-19.2404,.1388,0;-3.567,-1.9821,0;-4.433,-1.482,0;-17.8744,.5048,0;-18.3744,-.3612,0;-17.0083,.0048,0;-17.5083,-.8612,0;-16.1423,-.4952,0;-16.6423,-1.3612,0;-15.2763,-.9952,0;-15.7763,-1.8612,0;-14.4103,-1.4952,0;-14.9103,-2.3612,0;-13.5442,-1.9952,0;-14.0442,-2.8612,0;-12.6782,-2.4952,0;-13.1782,-3.3612,0;-11.8122,-2.9952,0;-12.3122,-3.8612,0;-10.9462,-3.4952,0;-11.4462,-4.3612,0;-10.0801,-3.9952,0;-10.5801,-4.8612,0;-9.2141,-4.4952,0;-9.7141,-5.3612,0;-2.3349,-5.5801,0;-1.4689,-6.0801,0;-8.3481,-4.9952,0;-8.8481,-5.8612,0;-1.9689,-6.9462,0;-2.8349,-6.4462,0;-7.116,-6.8612,0;-6.616,-5.9952,0;-4.884,-6.9952,0;-5.384,-7.8612,0;-6.25,-7.3612,0;-1.6519,-4.5311,0;-.9019,-4.9641,0;-3.6519,-9.7272,0;
DuplicatesChEBI187030_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187030_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187030_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187030_s0_p0.sdf