CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192494_s0 (2534879)

Formula C₂₈H₄₇N₂O₉P

MW 586.66

InChIKey BYFLRXAUDSFNRW-KORXGWJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.11

logP 5.5398

PSA 170.3

MR 153.811

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.02917

PM7_Total_Energy_ev -7284.53958

PM7_Electronic_Energy_ev -81190.28207

PM7_Dipole_Debye 6.07085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 502.57

PM7_COSMO_Volue_cubic_ang 752.28

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.924162949993857

OPENEYE_Name (2~{S})-2-acetamido-3-[hydroxy-[3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-propanoic acid

SMILES c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCCCOP(=O)(O)OCC(C(=O)O)NC(=O)C

Canonical_SMILES CCCCCCCCCCCOc1cccc(c1)CCC(=O)NCCCO[P@](=O)(OC[C@@H](C(=O)O)NC(=O)C)O

InChI 1/C28H47N2O9P/c1-3-4-5-6-7-8-9-10-11-19-37-25-15-12-14-24(21-25)16-17-27(32)29-18-13-20-38-40(35,36)39-22-26(28(33)34)30-23(2)31/h12,14-15,21,26H,3-11,13,16-20,22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/f/h29-30,33,35H

InChI_3D 1S/C28H47N2O9P/c1-3-4-5-6-7-8-9-10-11-19-37-25-15-12-14-24(21-25)16-17-27(32)29-18-13-20-38-40(35,36)39-22-26(28(33)34)30-23(2)31/h12,14-15,21,26H,3-11,13,16-20,22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t26-/m0/s1

AuxInfo 1/1/N:11,10,14,15,16,17,18,19,20,21,22,1,23,2,3,12,13,24,25,26,4,27,7,5,6,28,8,9,29,30,31,32,33,35,34,36,37,38,39,40/E:(33,34)(35,36)/F:11,10,14,15,16,17,18,19,20,21,22,1,23,2,3,12,13,24,25,26,4,27,7,5,6,28,8,9,29,30,31,32,35,33,36,34,37,38,39,40/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s5;s8s12;s11;s14;s15;s16;s17;s18;s19;s20;s21;;s23;s22;s23;;s9s27;s8s24;s7s28;d7;d8;d9;;s9;;s6s25;s26;s27;d34s36s38s39;s1;s2;s3;s4;s10;s10;s10;s11;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;s29;s30;s35;s36;/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;8.0182,-6.111,0;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;6.0607,-1.51,0;5.1954,-1.0088,0;.866,3.5104,0;6.926,-2.0113,0;7.6541,-4.7444,0;7.1529,-5.6097,0;4.3301,-.5075,0;6.6516,-6.475,0;5.1529,-5.6068,0;3.4619,-2.0063,0;8.0167,-7.111,0;9.1579,-2.1485,0;8.8849,-5.6122,0;9.5219,-3.5151,0;0,3.0104,0;7.7913,-2.5125,0;8.1554,-3.8791,0;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;6.3114,-1.0774,0;5.8101,-1.9427,0;4.9448,-1.4414,0;5.4461,-.5761,0;.616,3.9434,0;1.116,3.0774,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.2215,-4.4938,0;8.0868,-4.995,0;6.7202,-5.3591,0;4.3309,-.0075,0;6.901,-6.9084,0;9.3176,-5.8628,0;9.9553,-3.2657,0;

Duplicates CHEMBL5192494_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192494_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192494_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192494_s0.sdf

Formula	C₂₈H₄₇N₂O₉P
MW	586.66
InChIKey	BYFLRXAUDSFNRW-KORXGWJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.11
logP	5.5398
PSA	170.3
MR	153.811
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.02917
PM7_Total_Energy_ev	-7284.53958
PM7_Electronic_Energy_ev	-81190.28207
PM7_Dipole_Debye	6.07085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	502.57
PM7_COSMO_Volue_cubic_ang	752.28
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.924162949993857
OPENEYE_Name	(2~{S})-2-acetamido-3-[hydroxy-[3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-propanoic acid
SMILES	c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCCCOP(=O)(O)OCC(C(=O)O)NC(=O)C
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1)CCC(=O)NCCCO[P@](=O)(OC[C@@H](C(=O)O)NC(=O)C)O
InChI	1/C28H47N2O9P/c1-3-4-5-6-7-8-9-10-11-19-37-25-15-12-14-24(21-25)16-17-27(32)29-18-13-20-38-40(35,36)39-22-26(28(33)34)30-23(2)31/h12,14-15,21,26H,3-11,13,16-20,22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/f/h29-30,33,35H
InChI_3D	1S/C28H47N2O9P/c1-3-4-5-6-7-8-9-10-11-19-37-25-15-12-14-24(21-25)16-17-27(32)29-18-13-20-38-40(35,36)39-22-26(28(33)34)30-23(2)31/h12,14-15,21,26H,3-11,13,16-20,22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t26-/m0/s1
AuxInfo	1/1/N:11,10,14,15,16,17,18,19,20,21,22,1,23,2,3,12,13,24,25,26,4,27,7,5,6,28,8,9,29,30,31,32,33,35,34,36,37,38,39,40/E:(33,34)(35,36)/F:11,10,14,15,16,17,18,19,20,21,22,1,23,2,3,12,13,24,25,26,4,27,7,5,6,28,8,9,29,30,31,32,35,33,36,34,37,38,39,40/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s5;s8s12;s11;s14;s15;s16;s17;s18;s19;s20;s21;;s23;s22;s23;;s9s27;s8s24;s7s28;d7;d8;d9;;s9;;s6s25;s26;s27;d34s36s38s39;s1;s2;s3;s4;s10;s10;s10;s11;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;s29;s30;s35;s36;/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;8.0182,-6.111,0;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;6.0607,-1.51,0;5.1954,-1.0088,0;.866,3.5104,0;6.926,-2.0113,0;7.6541,-4.7444,0;7.1529,-5.6097,0;4.3301,-.5075,0;6.6516,-6.475,0;5.1529,-5.6068,0;3.4619,-2.0063,0;8.0167,-7.111,0;9.1579,-2.1485,0;8.8849,-5.6122,0;9.5219,-3.5151,0;0,3.0104,0;7.7913,-2.5125,0;8.1554,-3.8791,0;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;6.3114,-1.0774,0;5.8101,-1.9427,0;4.9448,-1.4414,0;5.4461,-.5761,0;.616,3.9434,0;1.116,3.0774,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.2215,-4.4938,0;8.0868,-4.995,0;6.7202,-5.3591,0;4.3309,-.0075,0;6.901,-6.9084,0;9.3176,-5.8628,0;9.9553,-3.2657,0;
Duplicates	CHEMBL5192494_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192494_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192494_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192494_s0.sdf