CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199515_s0 (2542486)

Formula C₂₅H₄₁N₂O₉P

MW 544.58

InChIKey YDBAEHJGQNWXEY-FHXJEJPMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 24

Unbranched_Chain 8

Chiral_Centers 2

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 2.39

logP 4.2254

PSA 170.3

MR 139.389

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.54824

PM7_Total_Energy_ev -6834.56558

PM7_Electronic_Energy_ev -71934.43003

PM7_Dipole_Debye 3.70419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 471.41

PM7_COSMO_Volue_cubic_ang 676.36

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.6444686301060707

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

SMILES c1ccc(c(c1)CCC(=O)NCC(C)COP(=O)(O)OCC(C(=O)O)NC(=O)C)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccccc1CCC(=O)NC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)NC(=O)C)O)C

InChI 1/C25H41N2O9P/c1-4-5-6-7-10-15-34-23-12-9-8-11-21(23)13-14-24(29)26-16-19(2)17-35-37(32,33)36-18-22(25(30)31)27-20(3)28/h8-9,11-12,19,22H,4-7,10,13-18H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/f/h26-27,30,32H

InChI_3D 1S/C25H41N2O9P/c1-4-5-6-7-10-15-34-23-12-9-8-11-21(23)13-14-24(29)26-16-19(2)17-35-37(32,33)36-18-22(25(30)31)27-20(3)28/h8-9,11-12,19,22H,4-7,10,13-18H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t19-,22+/m1/s1

AuxInfo 1/1/N:11,12,10,15,16,17,18,1,2,19,3,4,13,14,21,20,23,22,25,7,5,24,6,8,9,26,27,28,29,30,32,31,33,34,36,35,37/E:(30,31)(32,33)/F:11,12,10,15,16,17,18,1,2,19,3,4,13,14,21,20,23,22,25,7,5,24,6,8,9,26,27,28,29,32,30,33,31,34,36,35,37/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;;s5;s8s13;s11;s15;s16;s17;s18;;s19;;;s9s22;s12s20s23;s8s20;s7s24;d7;d8;d9;;s9;;s6s21;s22;s23;d31s33s35s36;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;s25;s26;s27;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.4476,7.5873,0;3.47,2.995,0;5.8207,9.9522,0;4.5802,7.0898,0;-6.0622,6.5104,0;5.7054,4.1224,0;1.735,2.0001,0;2.6025,2.4976,0;-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;4.3404,4.4925,0;-.866,3.5104,0;6.8155,8.2172,0;6.0754,5.4874,0;6.3181,9.0847,0;5.2079,4.9899,0;3.4729,3.995,0;5.4506,8.5873,0;6.3122,7.0847,0;4.3345,2.4925,0;4.8207,9.9552,0;8.6779,6.9797,0;6.3232,10.8168,0;8.3079,5.6147,0;0,3.0104,0;7.313,7.3497,0;6.9429,5.9848,0;7.8104,6.4822,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8289,6.6561,0;4.3314,7.5236,0;4.1464,6.8411,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-6.4952,6.7604,0;5.2716,3.8737,0;5.9541,3.6887,0;6.1391,4.3711,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-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;4.5892,4.0587,0;4.0917,4.9262,0;-.616,3.9434,0;-1.116,3.0774,0;6.3818,7.9685,0;7.2493,8.466,0;5.8267,5.9211,0;6.3242,5.0536,0;6.7518,9.3335,0;4.9592,5.4237,0;3.0407,4.2463,0;5.0183,8.8386,0;6.0745,11.2505,0;8.8079,5.6133,0;

Duplicates CHEMBL5199515_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199515_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199515_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199515_s0.sdf

Formula	C₂₅H₄₁N₂O₉P
MW	544.58
InChIKey	YDBAEHJGQNWXEY-FHXJEJPMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	24
Unbranched_Chain	8
Chiral_Centers	2
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	2.39
logP	4.2254
PSA	170.3
MR	139.389
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.54824
PM7_Total_Energy_ev	-6834.56558
PM7_Electronic_Energy_ev	-71934.43003
PM7_Dipole_Debye	3.70419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	471.41
PM7_COSMO_Volue_cubic_ang	676.36
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.6444686301060707
OPENEYE_Name	(2~{S})-2-acetamido-3-[[(2~{R})-3-[3-(2-heptoxyphenyl)propanoylamino]-2-methyl-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	c1ccc(c(c1)CCC(=O)NCC(C)COP(=O)(O)OCC(C(=O)O)NC(=O)C)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccccc1CCC(=O)NC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)NC(=O)C)O)C
InChI	1/C25H41N2O9P/c1-4-5-6-7-10-15-34-23-12-9-8-11-21(23)13-14-24(29)26-16-19(2)17-35-37(32,33)36-18-22(25(30)31)27-20(3)28/h8-9,11-12,19,22H,4-7,10,13-18H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/f/h26-27,30,32H
InChI_3D	1S/C25H41N2O9P/c1-4-5-6-7-10-15-34-23-12-9-8-11-21(23)13-14-24(29)26-16-19(2)17-35-37(32,33)36-18-22(25(30)31)27-20(3)28/h8-9,11-12,19,22H,4-7,10,13-18H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t19-,22+/m1/s1
AuxInfo	1/1/N:11,12,10,15,16,17,18,1,2,19,3,4,13,14,21,20,23,22,25,7,5,24,6,8,9,26,27,28,29,30,32,31,33,34,36,35,37/E:(30,31)(32,33)/F:11,12,10,15,16,17,18,1,2,19,3,4,13,14,21,20,23,22,25,7,5,24,6,8,9,26,27,28,29,32,30,33,31,34,36,35,37/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;;s5;s8s13;s11;s15;s16;s17;s18;;s19;;;s9s22;s12s20s23;s8s20;s7s24;d7;d8;d9;;s9;;s6s21;s22;s23;d31s33s35s36;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;s25;s26;s27;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.4476,7.5873,0;3.47,2.995,0;5.8207,9.9522,0;4.5802,7.0898,0;-6.0622,6.5104,0;5.7054,4.1224,0;1.735,2.0001,0;2.6025,2.4976,0;-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;4.3404,4.4925,0;-.866,3.5104,0;6.8155,8.2172,0;6.0754,5.4874,0;6.3181,9.0847,0;5.2079,4.9899,0;3.4729,3.995,0;5.4506,8.5873,0;6.3122,7.0847,0;4.3345,2.4925,0;4.8207,9.9552,0;8.6779,6.9797,0;6.3232,10.8168,0;8.3079,5.6147,0;0,3.0104,0;7.313,7.3497,0;6.9429,5.9848,0;7.8104,6.4822,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8289,6.6561,0;4.3314,7.5236,0;4.1464,6.8411,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-6.4952,6.7604,0;5.2716,3.8737,0;5.9541,3.6887,0;6.1391,4.3711,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-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;4.5892,4.0587,0;4.0917,4.9262,0;-.616,3.9434,0;-1.116,3.0774,0;6.3818,7.9685,0;7.2493,8.466,0;5.8267,5.9211,0;6.3242,5.0536,0;6.7518,9.3335,0;4.9592,5.4237,0;3.0407,4.2463,0;5.0183,8.8386,0;6.0745,11.2505,0;8.8079,5.6133,0;
Duplicates	CHEMBL5199515_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199515_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199515_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199515_s0.sdf