CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187846_s0 (2529783)

Formula C₂₁H₂₂NO₉P

MW 463.38

InChIKey QNUPTLVZHLTEAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.1598

PSA 138.48

MR 113.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.311

PM7_Total_Energy_ev -5895.50471

PM7_Electronic_Energy_ev -50208.78329

PM7_Dipole_Debye 1.5666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 407.49

PM7_COSMO_Volue_cubic_ang 518.27

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.737230798149219

OPENEYE_Name [benzoyloxymethoxy-[(3~{S})-1-hydroxy-2-oxo-3-piperidyl]phosphoryl]oxymethyl benzoate

SMILES c1ccc(cc1)C(=O)OCOP(=O)(C2C(=O)N(CCC2)O)OCOC(=O)c3ccccc3

Canonical_SMILES ON1CCC[C@@H](C1=O)P(=O)(OCOC(=O)c1ccccc1)OCOC(=O)c1ccccc1

InChI 1/C21H22NO9P/c23-19-18(12-7-13-22(19)26)32(27,30-14-28-20(24)16-8-3-1-4-9-16)31-15-29-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,26H,7,12-15H2

InChI_3D 1S/C21H22NO9P/c23-19-18(12-7-13-22(19)26)32(27,30-14-28-20(24)16-8-3-1-4-9-16)31-15-29-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,26H,7,12-15H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,16,7,8,9,10,17,18,20,21,11,12,19,13,14,15,22,23,24,25,27,26,28,29,30,31,32/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(24,25)(28,29)(30,31)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;;s16;s16;s13s17;;;s13s18;d13;d14;d15;;s22;s14s20;s15s21;s20;s21;s19d26s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s27;/rC:-7.8795,.2524,0;-2.8633,-7.5648,0;-7.1166,.8989,0;-7.7068,-.7326,0;-3.5098,-6.8019,0;-1.8783,-7.3921,0;-6.1714,.5569,0;-6.7616,-1.0746,0;-3.1679,-5.8566,0;-1.5364,-6.4469,0;-5.9891,-.4316,0;-2.1794,-5.6743,0;-.8675,1.5027,0;-5.0487,-.7718,0;-1.8392,-4.734,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.3436,-.4677,0;-2.1433,-3.0288,0;0,2.0104,0;-1.735,2.0001,0;-4.8732,-1.7562,0;-.8547,-4.5584,0;-.5225,-1.4883,0;0,3.0104,0;-4.2839,-.1275,0;-2.4835,-3.9692,0;-2.4032,-.8079,0;-1.8031,-2.0885,0;-1.4629,-1.1481,0;-8.3497,.4225,0;-3.0334,-8.035,0;-7.2051,1.391,0;-8.0897,-1.0542,0;-4.0019,-6.8904,0;-1.5567,-7.775,0;-5.7899,.8802,0;-6.6753,-1.5671,0;-3.4911,-5.4752,0;-1.0439,-6.3605,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-3.1735,.0025,0;-3.5137,-.9379,0;-2.6134,-2.8587,0;-1.6731,-3.1989,0;-.433,3.2604,0;

Duplicates CHEMBL5187846_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187846_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187846_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187846_s0.sdf

Formula	C₂₁H₂₂NO₉P
MW	463.38
InChIKey	QNUPTLVZHLTEAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.1598
PSA	138.48
MR	113.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.311
PM7_Total_Energy_ev	-5895.50471
PM7_Electronic_Energy_ev	-50208.78329
PM7_Dipole_Debye	1.5666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	407.49
PM7_COSMO_Volue_cubic_ang	518.27
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.737230798149219
OPENEYE_Name	[benzoyloxymethoxy-[(3~{S})-1-hydroxy-2-oxo-3-piperidyl]phosphoryl]oxymethyl benzoate
SMILES	c1ccc(cc1)C(=O)OCOP(=O)(C2C(=O)N(CCC2)O)OCOC(=O)c3ccccc3
Canonical_SMILES	ON1CCC[C@@H](C1=O)P(=O)(OCOC(=O)c1ccccc1)OCOC(=O)c1ccccc1
InChI	1/C21H22NO9P/c23-19-18(12-7-13-22(19)26)32(27,30-14-28-20(24)16-8-3-1-4-9-16)31-15-29-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,26H,7,12-15H2
InChI_3D	1S/C21H22NO9P/c23-19-18(12-7-13-22(19)26)32(27,30-14-28-20(24)16-8-3-1-4-9-16)31-15-29-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,26H,7,12-15H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,16,7,8,9,10,17,18,20,21,11,12,19,13,14,15,22,23,24,25,27,26,28,29,30,31,32/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(20,21)(24,25)(28,29)(30,31)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;;s16;s16;s13s17;;;s13s18;d13;d14;d15;;s22;s14s20;s15s21;s20;s21;s19d26s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s27;/rC:-7.8795,.2524,0;-2.8633,-7.5648,0;-7.1166,.8989,0;-7.7068,-.7326,0;-3.5098,-6.8019,0;-1.8783,-7.3921,0;-6.1714,.5569,0;-6.7616,-1.0746,0;-3.1679,-5.8566,0;-1.5364,-6.4469,0;-5.9891,-.4316,0;-2.1794,-5.6743,0;-.8675,1.5027,0;-5.0487,-.7718,0;-1.8392,-4.734,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.3436,-.4677,0;-2.1433,-3.0288,0;0,2.0104,0;-1.735,2.0001,0;-4.8732,-1.7562,0;-.8547,-4.5584,0;-.5225,-1.4883,0;0,3.0104,0;-4.2839,-.1275,0;-2.4835,-3.9692,0;-2.4032,-.8079,0;-1.8031,-2.0885,0;-1.4629,-1.1481,0;-8.3497,.4225,0;-3.0334,-8.035,0;-7.2051,1.391,0;-8.0897,-1.0542,0;-4.0019,-6.8904,0;-1.5567,-7.775,0;-5.7899,.8802,0;-6.6753,-1.5671,0;-3.4911,-5.4752,0;-1.0439,-6.3605,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-3.1735,.0025,0;-3.5137,-.9379,0;-2.6134,-2.8587,0;-1.6731,-3.1989,0;-.433,3.2604,0;
Duplicates	CHEMBL5187846_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187846_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187846_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187846_s0.sdf