CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189128_s0 (2531175)

Formula C₂₇H₄₇N₂O₈P

MW 558.65

InChIKey SBIPNZHRIGJIEI-SHPKAOBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 85

Rotat_Bonds 27

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4

logP 5.0574

PSA 153.23

MR 148.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.83647

PM7_Total_Energy_ev -6865.89351

PM7_Electronic_Energy_ev -69118.99962

PM7_Dipole_Debye 8.58057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 558.56

PM7_COSMO_Volue_cubic_ang 724.31

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.4272592592592592

OPENEYE_Name 2-acetamidoethyl [(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propyl] hydrogen phosphate

SMILES c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCCNC(=O)C)O

Canonical_SMILES CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@@](=O)(OCCNC(=O)C)O)O

InChI 1/C27H47N2O8P/c1-3-4-5-6-7-8-9-10-11-18-35-26-14-12-13-24(20-26)15-16-27(32)29-21-25(31)22-37-38(33,34)36-19-17-28-23(2)30/h12-14,20,25,31H,3-11,15-19,21-22H2,1-2H3,(H,28,30)(H,29,32)(H,33,34)/f/h28-29,33H

InChI_3D 1S/C27H47N2O8P/c1-3-4-5-6-7-8-9-10-11-18-35-26-14-12-13-24(20-26)15-16-27(32)29-21-25(31)22-37-38(33,34)36-19-17-28-23(2)30/h12-14,20,25,31H,3-11,15-19,21-22H2,1-2H3,(H,28,30)(H,29,32)(H,33,34)/t25-/m1/s1

AuxInfo 1/1/N:10,9,13,14,15,16,17,18,19,20,21,1,2,3,11,12,22,24,25,4,23,26,7,5,27,6,8,28,29,30,33,31,32,34,35,36,37,38/E:(33,34)/F:10,9,13,14,15,16,17,18,19,20,21,1,2,3,11,12,22,24,25,4,23,26,7,5,27,6,8,28,29,30,33,31,34,32,35,36,37,38/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;s5;s8s11;s10;s13;s14;s15;s16;s17;s18;s19;s20;;;s21;s22;;s23s26;s7s22;s8s23;d7;d8;;s27;;s6s24;s25;s26;d32s34s36s37;s1;s2;s3;s4;s9;s9;s9;s10;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;s28;s29;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.6516,-6.4735,0;3.4634,-1.0063,0;5.1504,-7.3388,0;9.5263,8.5104,0;1.7328,-.0038,0;2.5981,-.505,0;8.6603,8.0104,0;7.7942,7.5104,0;6.9282,7.0104,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;7.1529,-5.6097,0;5.1954,-1.0088,0;.866,3.5104,0;7.6541,-4.7444,0;6.926,-2.0113,0;6.0607,-1.51,0;6.6516,-6.475,0;4.3301,-.5075,0;5.1529,-5.6068,0;3.4619,-2.0063,0;9.5219,-3.5151,0;5.5595,-2.3753,0;9.1579,-2.1485,0;0,3.0104,0;8.1554,-3.8791,0;7.7913,-2.5125,0;8.6566,-3.0138,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7177,-7.0882,0;5.583,-7.5895,0;4.8997,-7.7715,0;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;8.4103,8.4434,0;8.9103,7.5774,0;7.5442,7.9434,0;8.0442,7.0774,0;6.6782,7.4434,0;7.1782,6.5774,0;5.8122,6.9434,0;6.3122,6.0774,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;6.7202,-5.3591,0;7.5855,-5.8603,0;4.9448,-1.4414,0;5.4461,-.5761,0;.616,3.9434,0;1.116,3.0774,0;8.0868,-4.995,0;7.2215,-4.4938,0;6.6754,-2.4439,0;7.1767,-1.5786,0;6.3114,-1.0774,0;6.901,-6.9084,0;4.3309,-.0075,0;5.0595,-2.3746,0;9.6579,-2.1492,0;

Duplicates CHEMBL5189128_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189128_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189128_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189128_s0.sdf

Formula	C₂₇H₄₇N₂O₈P
MW	558.65
InChIKey	SBIPNZHRIGJIEI-SHPKAOBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	85
Rotat_Bonds	27
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4
logP	5.0574
PSA	153.23
MR	148.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.83647
PM7_Total_Energy_ev	-6865.89351
PM7_Electronic_Energy_ev	-69118.99962
PM7_Dipole_Debye	8.58057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	558.56
PM7_COSMO_Volue_cubic_ang	724.31
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.4272592592592592
OPENEYE_Name	2-acetamidoethyl [(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propyl] hydrogen phosphate
SMILES	c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCCNC(=O)C)O
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@@](=O)(OCCNC(=O)C)O)O
InChI	1/C27H47N2O8P/c1-3-4-5-6-7-8-9-10-11-18-35-26-14-12-13-24(20-26)15-16-27(32)29-21-25(31)22-37-38(33,34)36-19-17-28-23(2)30/h12-14,20,25,31H,3-11,15-19,21-22H2,1-2H3,(H,28,30)(H,29,32)(H,33,34)/f/h28-29,33H
InChI_3D	1S/C27H47N2O8P/c1-3-4-5-6-7-8-9-10-11-18-35-26-14-12-13-24(20-26)15-16-27(32)29-21-25(31)22-37-38(33,34)36-19-17-28-23(2)30/h12-14,20,25,31H,3-11,15-19,21-22H2,1-2H3,(H,28,30)(H,29,32)(H,33,34)/t25-/m1/s1
AuxInfo	1/1/N:10,9,13,14,15,16,17,18,19,20,21,1,2,3,11,12,22,24,25,4,23,26,7,5,27,6,8,28,29,30,33,31,32,34,35,36,37,38/E:(33,34)/F:10,9,13,14,15,16,17,18,19,20,21,1,2,3,11,12,22,24,25,4,23,26,7,5,27,6,8,28,29,30,33,31,34,32,35,36,37,38/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;s5;s8s11;s10;s13;s14;s15;s16;s17;s18;s19;s20;;;s21;s22;;s23s26;s7s22;s8s23;d7;d8;;s27;;s6s24;s25;s26;d32s34s36s37;s1;s2;s3;s4;s9;s9;s9;s10;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;s28;s29;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.6516,-6.4735,0;3.4634,-1.0063,0;5.1504,-7.3388,0;9.5263,8.5104,0;1.7328,-.0038,0;2.5981,-.505,0;8.6603,8.0104,0;7.7942,7.5104,0;6.9282,7.0104,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;7.1529,-5.6097,0;5.1954,-1.0088,0;.866,3.5104,0;7.6541,-4.7444,0;6.926,-2.0113,0;6.0607,-1.51,0;6.6516,-6.475,0;4.3301,-.5075,0;5.1529,-5.6068,0;3.4619,-2.0063,0;9.5219,-3.5151,0;5.5595,-2.3753,0;9.1579,-2.1485,0;0,3.0104,0;8.1554,-3.8791,0;7.7913,-2.5125,0;8.6566,-3.0138,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7177,-7.0882,0;5.583,-7.5895,0;4.8997,-7.7715,0;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;8.4103,8.4434,0;8.9103,7.5774,0;7.5442,7.9434,0;8.0442,7.0774,0;6.6782,7.4434,0;7.1782,6.5774,0;5.8122,6.9434,0;6.3122,6.0774,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;6.7202,-5.3591,0;7.5855,-5.8603,0;4.9448,-1.4414,0;5.4461,-.5761,0;.616,3.9434,0;1.116,3.0774,0;8.0868,-4.995,0;7.2215,-4.4938,0;6.6754,-2.4439,0;7.1767,-1.5786,0;6.3114,-1.0774,0;6.901,-6.9084,0;4.3309,-.0075,0;5.0595,-2.3746,0;9.6579,-2.1492,0;
Duplicates	CHEMBL5189128_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189128_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189128_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189128_s0.sdf