CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192902_p7 (2535349)

Formula C₁₉H₂₁FN₃O₃

MW 358.39

InChIKey FHIGIAGAMHTFIJ-KOINLZINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 1.8882

PSA 90.96

MR 96.4133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.18101

PM7_Total_Energy_ev -4518.52572

PM7_Electronic_Energy_ev -31706.83403

PM7_Dipole_Debye 11.42344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev -4.192

PM7_COSMO_Area_square_ang 390.03

PM7_COSMO_Volue_cubic_ang 419.25

PM7_Electron_Affinity_ev 4.192

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -7.692

PM7_Electronigativity_ev 7.692

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 8.452409142857142

OPENEYE_Name [3-fluoro-4-[2-(hydroxyamino)-2-oxo-ethoxy]phenyl]methyl-[2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH2+]Cc3ccc(c(c3)F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(cc1F)C[NH2+]CCc1c[nH]c2c1cccc2

InChI 1/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1/fC19H21FN3O3/h21,23H/q+1

InChI_3D 1S/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,10,11,9,14,12,13,15,26,22,20,21,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s11;s10;s15;s16;s8s12;s15;s17s19;d15;s21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s22;/rC:;0,1.0058,0;.868,-.4978,0;5.2165,-5.2772,0;.868,1.5138,0;5.5296,-6.227,0;3.5671,-5.8158,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;4.8581,-6.9749,0;3.8734,-6.7731,0;7.1293,-8.332,0;3.0028,-1.2636,0;3.9297,-4.1168,0;6.1503,-8.1283,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.7952,-7.5859,0;3.6207,-3.1657,0;7.4425,-9.2817,0;8.7742,-7.7896,0;5.1712,-7.9246,0;3.2053,-7.5172,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.5506,-4.9052,0;.868,2.0138,0;6.019,-6.3296,0;3.0782,-5.7111,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;6.0484,-8.6178,0;6.2521,-7.6388,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.6386,-7.1111,0;3.1452,-3.3202,0;9.1072,-7.4165,0;4.0962,-3.0112,0;

Duplicates CHEMBL5192902_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p7.sdf

Formula	C₁₉H₂₁FN₃O₃
MW	358.39
InChIKey	FHIGIAGAMHTFIJ-KOINLZINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	1.8882
PSA	90.96
MR	96.4133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.18101
PM7_Total_Energy_ev	-4518.52572
PM7_Electronic_Energy_ev	-31706.83403
PM7_Dipole_Debye	11.42344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	-4.192
PM7_COSMO_Area_square_ang	390.03
PM7_COSMO_Volue_cubic_ang	419.25
PM7_Electron_Affinity_ev	4.192
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-7.692
PM7_Electronigativity_ev	7.692
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	8.452409142857142
OPENEYE_Name	[3-fluoro-4-[2-(hydroxyamino)-2-oxo-ethoxy]phenyl]methyl-[2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH2+]Cc3ccc(c(c3)F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(cc1F)C[NH2+]CCc1c[nH]c2c1cccc2
InChI	1/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1/fC19H21FN3O3/h21,23H/q+1
InChI_3D	1S/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,10,11,9,14,12,13,15,26,22,20,21,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s11;s10;s15;s16;s8s12;s15;s17s19;d15;s21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s22;/rC:;0,1.0058,0;.868,-.4978,0;5.2165,-5.2772,0;.868,1.5138,0;5.5296,-6.227,0;3.5671,-5.8158,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;4.8581,-6.9749,0;3.8734,-6.7731,0;7.1293,-8.332,0;3.0028,-1.2636,0;3.9297,-4.1168,0;6.1503,-8.1283,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.7952,-7.5859,0;3.6207,-3.1657,0;7.4425,-9.2817,0;8.7742,-7.7896,0;5.1712,-7.9246,0;3.2053,-7.5172,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.5506,-4.9052,0;.868,2.0138,0;6.019,-6.3296,0;3.0782,-5.7111,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;6.0484,-8.6178,0;6.2521,-7.6388,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.6386,-7.1111,0;3.1452,-3.3202,0;9.1072,-7.4165,0;4.0962,-3.0112,0;
Duplicates	CHEMBL5192902_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p7.sdf