CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101493_s0 (1579)

Formula C₂₂H₂₈FO₅P

MW 422.43

InChIKey UQEWOVNIGZJYNL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.7205

PSA 93.64

MR 113.224

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.92485

PM7_Total_Energy_ev -5199.77317

PM7_Electronic_Energy_ev -44687.60421

PM7_Dipole_Debye 4.66766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 386.1

PM7_COSMO_Volue_cubic_ang 509.53

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.5661255286000446

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

SMILES c1cc(c(cc1c2cc(cc(c2CCP(=O)(CC(CC(=O)O)O)OC)C)C)C)F

Canonical_SMILES CO[P@@](=O)(C[C@H](CC(=O)O)O)CCc1c(C)cc(cc1c1ccc(c(c1)C)F)C

InChI 1/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(27,28-4)13-18(24)12-22(25)26/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(27,28-4)13-18(24)12-22(25)26/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3,(H,25,26)/t18-,29+/m0/s1

AuxInfo 1/1/N:14,16,15,17,1,2,18,20,5,4,3,19,21,8,10,9,6,22,11,7,12,13,28,26,23,25,24,27,29/E:(25,26)/F:14,16,15,17,1,2,18,20,5,4,3,19,21,8,10,9,6,22,11,7,12,13,28,26,25,23,24,27,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;;s11;s13;s18;;s19s21;d13;;s13;s22;s17;s12;s20s21d24s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.872,-1.5,0;-.0089,-3.0051,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.8631,-2.5051,0;.872,-1.5,0;0,2.0104,0;6.9444,1.9821,0;-1.7396,-2.9975,0;1.735,2.0001,0;1.7261,-3.0102,0;4.4693,-1.7427,0;1.7395,-1.0026,0;6.0769,1.4847,0;2.607,-.5051,0;4.3419,.4898,0;5.2094,.9872,0;7.809,1.4795,0;2.977,.8598,0;6.9474,2.9821,0;5.7069,.1197,0;3.9719,-.8752,0;0,3.0104,0;3.4745,-.0077,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3046,-1.2494,0;-.0111,-3.5051,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;-2.1733,-3.2462,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9787,-2.5787,0;1.4736,-3.4417,0;2.1577,-3.2628,0;4.9031,-1.4939,0;4.0356,-1.9914,0;4.7181,-2.1764,0;1.4907,-.5688,0;1.9882,-1.4363,0;6.3257,1.0509,0;5.8282,1.9184,0;2.3582,-.0714,0;2.8557,-.9389,0;4.5907,.056,0;4.0932,.9235,0;4.9607,1.421,0;7.3811,3.2308,0;6.2069,.1182,0;

Duplicates CHEMBL101493_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101493_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101493_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101493_s0.sdf

Formula	C₂₂H₂₈FO₅P
MW	422.43
InChIKey	UQEWOVNIGZJYNL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.7205
PSA	93.64
MR	113.224
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.92485
PM7_Total_Energy_ev	-5199.77317
PM7_Electronic_Energy_ev	-44687.60421
PM7_Dipole_Debye	4.66766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	386.1
PM7_COSMO_Volue_cubic_ang	509.53
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.5661255286000446
OPENEYE_Name	(3~{S})-4-[2-[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]ethyl-methoxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	c1cc(c(cc1c2cc(cc(c2CCP(=O)(CC(CC(=O)O)O)OC)C)C)C)F
Canonical_SMILES	CO[P@@](=O)(C[C@H](CC(=O)O)O)CCc1c(C)cc(cc1c1ccc(c(c1)C)F)C
InChI	1/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(27,28-4)13-18(24)12-22(25)26/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(27,28-4)13-18(24)12-22(25)26/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3,(H,25,26)/t18-,29+/m0/s1
AuxInfo	1/1/N:14,16,15,17,1,2,18,20,5,4,3,19,21,8,10,9,6,22,11,7,12,13,28,26,23,25,24,27,29/E:(25,26)/F:14,16,15,17,1,2,18,20,5,4,3,19,21,8,10,9,6,22,11,7,12,13,28,26,25,23,24,27,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;;s11;s13;s18;;s19s21;d13;;s13;s22;s17;s12;s20s21d24s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.872,-1.5,0;-.0089,-3.0051,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.8631,-2.5051,0;.872,-1.5,0;0,2.0104,0;6.9444,1.9821,0;-1.7396,-2.9975,0;1.735,2.0001,0;1.7261,-3.0102,0;4.4693,-1.7427,0;1.7395,-1.0026,0;6.0769,1.4847,0;2.607,-.5051,0;4.3419,.4898,0;5.2094,.9872,0;7.809,1.4795,0;2.977,.8598,0;6.9474,2.9821,0;5.7069,.1197,0;3.9719,-.8752,0;0,3.0104,0;3.4745,-.0077,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3046,-1.2494,0;-.0111,-3.5051,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;-2.1733,-3.2462,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9787,-2.5787,0;1.4736,-3.4417,0;2.1577,-3.2628,0;4.9031,-1.4939,0;4.0356,-1.9914,0;4.7181,-2.1764,0;1.4907,-.5688,0;1.9882,-1.4363,0;6.3257,1.0509,0;5.8282,1.9184,0;2.3582,-.0714,0;2.8557,-.9389,0;4.5907,.056,0;4.0932,.9235,0;4.9607,1.421,0;7.3811,3.2308,0;6.2069,.1182,0;
Duplicates	CHEMBL101493_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101493_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101493_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101493_s0.sdf