CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100807_s0 (851)

Formula C₂₁H₂₇FNO₅P

MW 423.42

InChIKey WPYBYIGKEPCPQJ-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.5735

PSA 105.67

MR 111.219

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.55068

PM7_Total_Energy_ev -5249.81362

PM7_Electronic_Energy_ev -42934.71203

PM7_Dipole_Debye 5.87654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 419.25

PM7_COSMO_Volue_cubic_ang 510.52

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.576235670419652

OPENEYE_Name (3~{S})-4-[[[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]methylamino]-methoxy-phosphoryl]-3-hydroxy-butanoic acid

SMILES c1cc(c(cc1c2cc(cc(c2CNP(=O)(CC(CC(=O)O)O)OC)C)C)C)F

Canonical_SMILES CO[P@@](=O)(C[C@H](CC(=O)O)O)NCc1c(C)cc(cc1c1ccc(c(c1)C)F)C

InChI 1/C21H27FNO5P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-23-29(27,28-4)12-17(24)10-21(25)26/h5-9,17,24H,10-12H2,1-4H3,(H,23,27)(H,25,26)/f/h23,25H

InChI_3D 1S/C21H27FNO5P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-23-29(27,28-4)12-17(24)10-21(25)26/h5-9,17,24H,10-12H2,1-4H3,(H,23,27)(H,25,26)/t17-,29-/m0/s1

AuxInfo 1/1/N:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,22,26,23,25,24,27,29/E:(25,26)/F:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,22,26,25,23,24,27,29/rA:56cCCCCCCCCCCCCCCCCCCCCCNOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;;s11;s13;;s19s20;s18;d13;;s13;s21;s17;s12;s20s22d24s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.872,-2.25,0;-.0089,-3.7551,0;;0,-1.75,0;-.8721,-3.2501,0;.8675,1.5027,0;.8631,-3.2551,0;.872,-2.25,0;0,2.0104,0;6.9297,-3.7679,0;-1.7396,-3.7475,0;1.735,2.0001,0;1.7261,-3.7602,0;4.4766,-.0286,0;1.7395,-1.7526,0;6.0651,-3.2653,0;4.336,-2.2602,0;5.2006,-2.7628,0;2.607,-1.2551,0;7.7972,-3.2704,0;2.9689,-2.6222,0;6.9267,-4.7679,0;5.7031,-1.8982,0;3.9741,-.8931,0;0,3.0104,0;3.4715,-1.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3046,-1.9994,0;-.0111,-4.2551,0;-1.4908,-4.1813,0;-1.9883,-3.3138,0;-2.1733,-3.9962,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9787,-3.3287,0;1.4736,-4.1917,0;2.1577,-4.0128,0;4.9089,-.2799,0;4.0443,.2227,0;4.7279,.4037,0;1.9882,-2.1863,0;1.4907,-1.3188,0;6.3164,-2.8331,0;5.8139,-3.6976,0;4.5873,-1.828,0;4.0848,-2.6925,0;4.9493,-3.195,0;2.6084,-.7551,0;7.359,-5.0192,0;6.2031,-1.8997,0;

Duplicates CHEMBL100807_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100807_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100807_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100807_s0.sdf

Formula	C₂₁H₂₇FNO₅P
MW	423.42
InChIKey	WPYBYIGKEPCPQJ-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.5735
PSA	105.67
MR	111.219
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.55068
PM7_Total_Energy_ev	-5249.81362
PM7_Electronic_Energy_ev	-42934.71203
PM7_Dipole_Debye	5.87654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	419.25
PM7_COSMO_Volue_cubic_ang	510.52
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.576235670419652
OPENEYE_Name	(3~{S})-4-[[[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]methylamino]-methoxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	c1cc(c(cc1c2cc(cc(c2CNP(=O)(CC(CC(=O)O)O)OC)C)C)C)F
Canonical_SMILES	CO[P@@](=O)(C[C@H](CC(=O)O)O)NCc1c(C)cc(cc1c1ccc(c(c1)C)F)C
InChI	1/C21H27FNO5P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-23-29(27,28-4)12-17(24)10-21(25)26/h5-9,17,24H,10-12H2,1-4H3,(H,23,27)(H,25,26)/f/h23,25H
InChI_3D	1S/C21H27FNO5P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-23-29(27,28-4)12-17(24)10-21(25)26/h5-9,17,24H,10-12H2,1-4H3,(H,23,27)(H,25,26)/t17-,29-/m0/s1
AuxInfo	1/1/N:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,22,26,23,25,24,27,29/E:(25,26)/F:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,22,26,25,23,24,27,29/rA:56cCCCCCCCCCCCCCCCCCCCCCNOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;;s11;s13;;s19s20;s18;d13;;s13;s21;s17;s12;s20s22d24s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.872,-2.25,0;-.0089,-3.7551,0;;0,-1.75,0;-.8721,-3.2501,0;.8675,1.5027,0;.8631,-3.2551,0;.872,-2.25,0;0,2.0104,0;6.9297,-3.7679,0;-1.7396,-3.7475,0;1.735,2.0001,0;1.7261,-3.7602,0;4.4766,-.0286,0;1.7395,-1.7526,0;6.0651,-3.2653,0;4.336,-2.2602,0;5.2006,-2.7628,0;2.607,-1.2551,0;7.7972,-3.2704,0;2.9689,-2.6222,0;6.9267,-4.7679,0;5.7031,-1.8982,0;3.9741,-.8931,0;0,3.0104,0;3.4715,-1.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3046,-1.9994,0;-.0111,-4.2551,0;-1.4908,-4.1813,0;-1.9883,-3.3138,0;-2.1733,-3.9962,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9787,-3.3287,0;1.4736,-4.1917,0;2.1577,-4.0128,0;4.9089,-.2799,0;4.0443,.2227,0;4.7279,.4037,0;1.9882,-2.1863,0;1.4907,-1.3188,0;6.3164,-2.8331,0;5.8139,-3.6976,0;4.5873,-1.828,0;4.0848,-2.6925,0;4.9493,-3.195,0;2.6084,-.7551,0;7.359,-5.0192,0;6.2031,-1.8997,0;
Duplicates	CHEMBL100807_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100807_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100807_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100807_s0.sdf