CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05239_p7 (5375)

Formula C₂₁H₂₂F₃IN₃O₂

MW 532.33

InChIKey BSMCAPRUBJMWDF-YNQZYZPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 4.335

PSA 69.18

MR 123.882

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.26146

PM7_Total_Energy_ev -5637.89415

PM7_Electronic_Energy_ev -47440.8548

PM7_Dipole_Debye 20.15921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev -3.733

PM7_COSMO_Area_square_ang 388.78

PM7_COSMO_Volue_cubic_ang 519.57

PM7_Electron_Affinity_ev 3.733

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -7.259

PM7_Electronigativity_ev 7.259

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 7.4720761486103235

OPENEYE_Name [3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydroxy-3-[(2~{S})-piperidin-1-ium-2-yl]azetidin-1-yl]methanone

SMILES c1cc(c(c(c1C(=O)N2CC(C2)(C3CCCC[NH2+]3)O)Nc4ccc(cc4F)I)F)F

Canonical_SMILES Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCC[NH2+]1

InChI 1/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/fC21H22F3IN3O2/h26H/q+1

InChI_3D 1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:14,15,16,4,1,3,2,17,5,18,19,12,6,9,10,7,20,11,8,13,21,27,28,29,30,22,24,23,25,26/E:(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNOOFFFIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;s14;s14;s15;;;s16;s18s19s20;s17s20;s13s18s19;s7s8;d13;s21;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s24;s26;s22;/rC:4.3917,2.5836,0;7.2259,7.4745,0;5.2061,2.0033,0;8.1379,7.8971,0;8.8673,6.3229,0;4.4813,3.5796,0;7.1392,6.4782,0;5.3946,3.9995,0;6.1194,2.4232,0;7.9553,5.9003,0;6.2183,3.4234,0;8.9633,7.3234,0;3.6644,4.1564,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.8182,4.0831,0;2.4108,2.7991,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;2.7564,3.7374,0;5.5514,5.7425,0;3.7555,5.1523,0;-.1696,3.7498,0;6.9337,1.8428,0;7.8643,4.9044,0;7.1268,3.8412,0;9.8706,7.7438,0;3.9374,2.3748,0;6.8166,7.7617,0;5.1591,1.5055,0;8.1813,8.3952,0;9.2754,6.0339,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.349,4.2559,0;1.991,4.5522,0;2.8799,2.6263,0;2.2379,2.3299,0;1.3597,1.4149,0;-.3221,2.3928,0;5.1425,6.0303,0;-.2545,4.2425,0;.3221,2.3928,0;

Duplicates DB05239_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05239_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05239_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05239_p7.sdf

Formula	C₂₁H₂₂F₃IN₃O₂
MW	532.33
InChIKey	BSMCAPRUBJMWDF-YNQZYZPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	4.335
PSA	69.18
MR	123.882
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.26146
PM7_Total_Energy_ev	-5637.89415
PM7_Electronic_Energy_ev	-47440.8548
PM7_Dipole_Debye	20.15921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	-3.733
PM7_COSMO_Area_square_ang	388.78
PM7_COSMO_Volue_cubic_ang	519.57
PM7_Electron_Affinity_ev	3.733
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-7.259
PM7_Electronigativity_ev	7.259
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	7.4720761486103235
OPENEYE_Name	[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydroxy-3-[(2~{S})-piperidin-1-ium-2-yl]azetidin-1-yl]methanone
SMILES	c1cc(c(c(c1C(=O)N2CC(C2)(C3CCCC[NH2+]3)O)Nc4ccc(cc4F)I)F)F
Canonical_SMILES	Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCC[NH2+]1
InChI	1/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/fC21H22F3IN3O2/h26H/q+1
InChI_3D	1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:14,15,16,4,1,3,2,17,5,18,19,12,6,9,10,7,20,11,8,13,21,27,28,29,30,22,24,23,25,26/E:(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNOOFFFIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;s14;s14;s15;;;s16;s18s19s20;s17s20;s13s18s19;s7s8;d13;s21;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s24;s26;s22;/rC:4.3917,2.5836,0;7.2259,7.4745,0;5.2061,2.0033,0;8.1379,7.8971,0;8.8673,6.3229,0;4.4813,3.5796,0;7.1392,6.4782,0;5.3946,3.9995,0;6.1194,2.4232,0;7.9553,5.9003,0;6.2183,3.4234,0;8.9633,7.3234,0;3.6644,4.1564,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.8182,4.0831,0;2.4108,2.7991,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;2.7564,3.7374,0;5.5514,5.7425,0;3.7555,5.1523,0;-.1696,3.7498,0;6.9337,1.8428,0;7.8643,4.9044,0;7.1268,3.8412,0;9.8706,7.7438,0;3.9374,2.3748,0;6.8166,7.7617,0;5.1591,1.5055,0;8.1813,8.3952,0;9.2754,6.0339,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.349,4.2559,0;1.991,4.5522,0;2.8799,2.6263,0;2.2379,2.3299,0;1.3597,1.4149,0;-.3221,2.3928,0;5.1425,6.0303,0;-.2545,4.2425,0;.3221,2.3928,0;
Duplicates	DB05239_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05239_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05239_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05239_p7.sdf