CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190878_s0 (2533138)

Formula C₂₉H₄₉N₂O₁₀P

MW 616.69

InChIKey ZEXKNHLUVATLDE-JYDHYLHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 29

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.72

logP 4.599

PSA 179.53

MR 159.293

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.22165

PM7_Total_Energy_ev -7729.18623

PM7_Electronic_Energy_ev -83213.66809

PM7_Dipole_Debye 4.41691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 584.57

PM7_COSMO_Volue_cubic_ang 781.21

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 2.584735605170388

OPENEYE_Name methyl (2~{S})-2-acetamido-3-[hydroxy-[(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-propanoate

SMILES c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCC(C(=O)OC)NC(=O)C)O

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

InChI 1/C29H49N2O10P/c1-4-5-6-7-8-9-10-11-12-18-39-26-15-13-14-24(19-26)16-17-28(34)30-20-25(33)21-40-42(36,37)41-22-27(29(35)38-3)31-23(2)32/h13-15,19,25,27,33H,4-12,16-18,20-22H2,1-3H3,(H,30,34)(H,31,32)(H,36,37)/f/h30-31,36H

InChI_3D 1S/C29H49N2O10P/c1-4-5-6-7-8-9-10-11-12-18-39-26-15-13-14-24(19-26)16-17-28(34)30-20-25(33)21-40-42(36,37)41-22-27(29(35)38-3)31-23(2)32/h13-15,19,25,27,33H,4-12,16-18,20-22H2,1-3H3,(H,30,34)(H,31,32)(H,36,37)/t25-,27+/m1/s1

AuxInfo 1/1/N:11,10,12,15,16,17,18,19,20,21,22,23,1,2,3,13,14,25,4,24,27,26,7,5,29,6,28,8,9,30,31,32,36,33,34,35,37,39,38,41,40,42/E:(36,37)/F:11,10,12,15,16,17,18,19,20,21,22,23,1,2,3,13,14,25,4,24,27,26,7,5,29,6,28,8,9,30,31,32,36,33,34,37,35,39,38,41,40,42/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;;s5;s8s13;s11;s15;s16;s17;s18;s19;s20;s21;s22;;s23;;;s9s26;s24s27;s8s24;s7s28;d7;d8;d9;;s29;;s6s25;s9s12;s26;s27;d35s37s40s41;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;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;s31;s36;s37;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.289,-4.1084,0;3.4634,-1.0063,0;6.6516,-6.475,0;5.4237,-3.6072,0;9.5263,8.5104,0;6.6491,-8.207,0;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;5.1954,-1.0088,0;.866,3.5104,0;7.6541,-4.7444,0;6.926,-2.0113,0;7.1529,-5.6097,0;6.0607,-1.51,0;4.3301,-.5075,0;6.2876,-5.1084,0;7.1558,-3.6097,0;3.4619,-2.0063,0;5.6516,-6.4735,0;9.5219,-3.5151,0;5.5595,-2.3753,0;9.1579,-2.1485,0;0,3.0104,0;7.1504,-7.3417,0;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;5.6744,-3.1745,0;5.1731,-4.0398,0;4.9911,-3.3566,0;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;7.0818,-8.4577,0;6.2165,-7.9564,0;6.3985,-8.6397,0;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;5.4461,-.5761,0;4.9448,-1.4414,0;.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;7.5855,-5.8603,0;6.3114,-1.0774,0;4.3309,-.0075,0;5.8542,-5.3578,0;5.0595,-2.3746,0;9.6579,-2.1492,0;

Duplicates CHEMBL5190878_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190878_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190878_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190878_s0.sdf

Formula	C₂₉H₄₉N₂O₁₀P
MW	616.69
InChIKey	ZEXKNHLUVATLDE-JYDHYLHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	29
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.72
logP	4.599
PSA	179.53
MR	159.293
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.22165
PM7_Total_Energy_ev	-7729.18623
PM7_Electronic_Energy_ev	-83213.66809
PM7_Dipole_Debye	4.41691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	584.57
PM7_COSMO_Volue_cubic_ang	781.21
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	2.584735605170388
OPENEYE_Name	methyl (2~{S})-2-acetamido-3-[hydroxy-[(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-propanoate
SMILES	c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCC(C(=O)OC)NC(=O)C)O
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@](=O)(OC[C@@H](C(=O)OC)NC(=O)C)O)O
InChI	1/C29H49N2O10P/c1-4-5-6-7-8-9-10-11-12-18-39-26-15-13-14-24(19-26)16-17-28(34)30-20-25(33)21-40-42(36,37)41-22-27(29(35)38-3)31-23(2)32/h13-15,19,25,27,33H,4-12,16-18,20-22H2,1-3H3,(H,30,34)(H,31,32)(H,36,37)/f/h30-31,36H
InChI_3D	1S/C29H49N2O10P/c1-4-5-6-7-8-9-10-11-12-18-39-26-15-13-14-24(19-26)16-17-28(34)30-20-25(33)21-40-42(36,37)41-22-27(29(35)38-3)31-23(2)32/h13-15,19,25,27,33H,4-12,16-18,20-22H2,1-3H3,(H,30,34)(H,31,32)(H,36,37)/t25-,27+/m1/s1
AuxInfo	1/1/N:11,10,12,15,16,17,18,19,20,21,22,23,1,2,3,13,14,25,4,24,27,26,7,5,29,6,28,8,9,30,31,32,36,33,34,35,37,39,38,41,40,42/E:(36,37)/F:11,10,12,15,16,17,18,19,20,21,22,23,1,2,3,13,14,25,4,24,27,26,7,5,29,6,28,8,9,30,31,32,36,33,34,37,35,39,38,41,40,42/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;;s5;s8s13;s11;s15;s16;s17;s18;s19;s20;s21;s22;;s23;;;s9s26;s24s27;s8s24;s7s28;d7;d8;d9;;s29;;s6s25;s9s12;s26;s27;d35s37s40s41;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;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;s31;s36;s37;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.289,-4.1084,0;3.4634,-1.0063,0;6.6516,-6.475,0;5.4237,-3.6072,0;9.5263,8.5104,0;6.6491,-8.207,0;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;5.1954,-1.0088,0;.866,3.5104,0;7.6541,-4.7444,0;6.926,-2.0113,0;7.1529,-5.6097,0;6.0607,-1.51,0;4.3301,-.5075,0;6.2876,-5.1084,0;7.1558,-3.6097,0;3.4619,-2.0063,0;5.6516,-6.4735,0;9.5219,-3.5151,0;5.5595,-2.3753,0;9.1579,-2.1485,0;0,3.0104,0;7.1504,-7.3417,0;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;5.6744,-3.1745,0;5.1731,-4.0398,0;4.9911,-3.3566,0;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;7.0818,-8.4577,0;6.2165,-7.9564,0;6.3985,-8.6397,0;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;5.4461,-.5761,0;4.9448,-1.4414,0;.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;7.5855,-5.8603,0;6.3114,-1.0774,0;4.3309,-.0075,0;5.8542,-5.3578,0;5.0595,-2.3746,0;9.6579,-2.1492,0;
Duplicates	CHEMBL5190878_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190878_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190878_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190878_s0.sdf