CompChem-Database: details for selected entry

ChEBI185099_s0_p0 (99764)

FormulaC38H79N2O7P
MW707.03
InChIKeyBSSJRTVTWGQSMK-JRHBLJCHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds126
Rotat_Bonds40
Unbranched_Chain13
Chiral_Centers3
ONatoms9
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.28
logP10.441
PSA161.15
MR204.808
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-536.10146
PM7_Total_Energy_ev-8356.06921
PM7_Electronic_Energy_ev-107852.72046
PM7_Dipole_Debye6.96168
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.224
PM7_LUMO_Energy_ev-0.395
PM7_COSMO_Area_square_ang709.72
PM7_COSMO_Volue_cubic_ang1005.81
PM7_Electron_Affinity_ev0.395
PM7_Ionization_Energy_ev9.224
PM7_Energy_Gap_ev8.829
PM7_Global_Hardness_ev4.4145
PM7_Global_Softness_ev0.22652622041001247
PM7_Chemical_Potential_ev-4.8095
PM7_Electronigativity_ev4.8095
PM7_Back_Donation_Energy_ev-1.103625
PM7_Electrophilicity_ev2.619921876769736
OPENEYE_Name2-aminoethyl [(2~{R},3~{S})-3-hydroxy-2-[[(3~{S})-3-hydroxy-15-methyl-hexadecanoyl]amino]-17-methyl-octadecyl] hydrogen phosphate
SMILESC(=O)(CC(CCCCCCCCCCCC(C)C)O)NC(COP(=O)(O)OCCN)C(CCCCCCCCCCCCCC(C)C)O
Canonical_SMILESNCCO[P@@](=O)(OC[C@H]([C@H](CCCCCCCCCCCCCC(C)C)O)NC(=O)C[C@H](CCCCCCCCCCCC(C)C)O)O
InChI1/C38H79N2O7P/c1-33(2)25-21-17-13-9-6-5-7-12-16-20-24-28-37(42)36(32-47-48(44,45)46-30-29-39)40-38(43)31-35(41)27-23-19-15-11-8-10-14-18-22-26-34(3)4/h33-37,41-42H,5-32,39H2,1-4H3,(H,40,43)(H,44,45)/f/h40,44H
InChI_3D1S/C38H79N2O7P/c1-33(2)25-21-17-13-9-6-5-7-12-16-20-24-28-37(42)36(32-47-48(44,45)46-30-29-39)40-38(43)31-35(41)27-23-19-15-11-8-10-14-18-22-26-34(3)4/h33-37,41-42H,5-32,39H2,1-4H3,(H,40,43)(H,44,45)/t35-,36+,37-/m0/s1
AuxInfo1/1/N:2,3,4,5,7,8,9,10,11,12,14,13,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,6,33,34,35,37,36,38,1,39,40,43,44,41,42,45,46,47,48/E:(1,2)(3,4)(44,45)/F:2,3,4,5,7,8,9,10,11,12,14,13,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,6,33,34,35,37,36,38,1,39,40,43,44,41,45,42,46,47,48/E:(1,2)(3,4)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;;s8;s10;s9;s10;s11;s12;s14;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s31;;s2s3s27;s4s5s28;s33;s6s29;s30s36;s31;s1s36;d1;;s37;s38;;s32;s33;d42s45s46s47;s2;s2;s2;s3;s3;s3;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;s35;s36;s37;s38;s39;s39;s40;s43;s44;s45;/rC:;-12.4904,10.0981,0;-13.8564,9.7321,0;7.5263,-8.9641,0;8.8923,-8.5981,0;-.5,-.866,0;-6.9282,5.7321,0;-7.7942,6.2321,0;-6.0622,5.2321,0;2.8301,-5.0981,0;-8.6603,6.7321,0;3.6962,-5.5981,0;-5.1962,4.7321,0;1.9641,-4.5981,0;-9.5263,7.2321,0;4.5622,-6.0981,0;1.0981,-4.0981,0;-4.3301,4.2321,0;-10.3923,7.7321,0;5.4282,-6.5981,0;.2321,-3.5981,0;-3.4641,3.7321,0;-11.2583,8.2321,0;6.2942,-7.0981,0;-.634,-3.0981,0;-2.5981,3.2321,0;-12.1244,8.7321,0;7.1603,-7.5981,0;-1.5,-2.5981,0;-1.7321,2.7321,0;4.0981,2.8301,0;3.5981,1.9641,0;.866,1.2321,0;-12.9904,9.2321,0;8.0263,-8.0981,0;0,1.7321,0;-1,-1.7321,0;-.866,2.2321,0;4.5981,3.6962,0;-.5,.866,0;1,0,0;3.4641,-.268,0;-1.866,-1.2321,0;-.366,3.0981,0;2.0981,-.634,0;3.0981,1.0981,0;1.7321,.7321,0;2.5981,.2321,0;-12.0574,9.8481,0;-12.9234,10.3481,0;-12.2404,10.5311,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.9821,0;7.0933,-8.7141,0;7.9593,-9.2141,0;7.2763,-9.3971,0;8.6423,-9.0311,0;9.1423,-8.1651,0;9.3253,-8.8481,0;-.933,-.616,0;-.067,-1.116,0;-6.6782,6.1651,0;-7.1782,5.299,0;-8.0442,5.799,0;-7.5442,6.6651,0;-6.3122,4.799,0;-5.8122,5.6651,0;3.0801,-4.6651,0;2.5801,-5.5311,0;-8.9103,6.299,0;-8.4103,7.1651,0;3.4462,-6.0311,0;3.9462,-5.1651,0;-5.4462,4.299,0;-4.9462,5.1651,0;2.2141,-4.1651,0;1.7141,-5.0311,0;-9.2763,7.6651,0;-9.7763,6.799,0;4.3122,-6.5311,0;4.8122,-5.6651,0;1.3481,-3.6651,0;.8481,-4.5311,0;-4.0801,4.6651,0;-4.5801,3.799,0;-10.1423,8.1651,0;-10.6423,7.299,0;5.1782,-7.0311,0;5.6782,-6.1651,0;.4821,-3.1651,0;-.0179,-4.0311,0;-3.2141,4.1651,0;-3.7141,3.299,0;-11.0083,8.6651,0;-11.5083,7.799,0;6.0442,-7.5311,0;6.5442,-6.6651,0;-.384,-2.6651,0;-.884,-3.5311,0;-2.3481,3.6651,0;-2.8481,2.799,0;-11.8744,9.1651,0;-12.3744,8.299,0;6.9103,-8.0311,0;7.4103,-7.1651,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.4821,3.1651,0;-1.9821,2.299,0;3.6651,3.0801,0;4.5311,2.5801,0;4.0311,1.7141,0;3.1651,2.2141,0;1.116,1.6651,0;.616,.799,0;-13.2404,8.799,0;8.2763,-7.6651,0;.25,2.1651,0;-.567,-1.9821,0;-1.116,1.799,0;4.3481,4.1292,0;5.0981,3.6962,0;-1,.866,0;-1.866,-.7321,0;-.616,3.5311,0;2.3481,-1.067,0;
DuplicatesChEBI185099_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185099_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185099_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185099_s0_p0.sdf