CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185908_p7 (2527725)

Formula C₂₂H₂₃FN₃O₃

MW 396.44

InChIKey JWXDPNXPYJLHQU-AEAVUGICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.0235

PSA 78.79

MR 112.753

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.83063

PM7_Total_Energy_ev -4914.08036

PM7_Electronic_Energy_ev -37650.76435

PM7_Dipole_Debye 6.28098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.143

PM7_LUMO_Energy_ev -3.776

PM7_COSMO_Area_square_ang 410.54

PM7_COSMO_Volue_cubic_ang 463.93

PM7_Electron_Affinity_ev 3.776

PM7_Ionization_Energy_ev 11.143

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -7.4595

PM7_Electronigativity_ev 7.4595

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 7.553161429347089

OPENEYE_Name 2-[4-[[(1~{R})-4-(4-fluoro-1~{H}-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenoxy]ethanehydroxamic acid

SMILES c1cc2c(c(c[nH]2)C3=CC[NH+](CC3)Cc4ccc(cc4)OCC(=O)NO)c(c1)F

Canonical_SMILES ONC(=O)COc1ccc(cc1)C[N@@H+]1CCC(=CC1)c1c[nH]c2c1c(F)ccc2

InChI 1/C22H22FN3O3/c23-19-2-1-3-20-22(19)18(12-24-20)16-8-10-26(11-9-16)13-15-4-6-17(7-5-15)29-14-21(27)25-28/h1-8,12,24,28H,9-11,13-14H2,(H,25,27)/p+1/fC22H23FN3O3/h25-26H/q+1

InChI_3D 1S/C22H22FN3O3/c23-19-2-1-3-20-22(19)18(12-24-20)16-8-10-26(11-9-16)13-15-4-6-17(7-5-15)29-14-21(27)25-28/h1-8,12,24,28H,9-11,13-14H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,7,4,2,3,5,6,15,19,18,20,8,21,22,11,16,13,10,14,12,17,9,29,23,25,24,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8s9;s2d3;s4d9;s5d6;d7s9;;s10d15;;s15;s16;s19;s11;s17;s8s12;s18s20s21;s17;d17;s25;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s24;/rC:0,1.0058,0;6.8395,-4.1547,0;5.923,-5.6278,0;.868,1.5138,0;7.693,-4.6857,0;6.7764,-6.1588,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.9588,-4.6284,0;1.736,1.0058,0;7.6658,-5.6905,0;.868,-.4978,0;3.9815,-1.4687,0;3.0028,-1.2636,0;10.279,-5.2764,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;5.1098,-4.1001,0;9.3969,-5.7476,0;2.6938,1.3169,0;3.6239,-3.1756,0;10.3119,-4.277,0;11.128,-5.8047,0;11.194,-3.8058,0;8.5149,-6.2188,0;.8675,-1.4978,0;-.4337,1.2545,0;6.8553,-3.6549,0;5.4816,-5.8627,0;.868,2.0138,0;8.1334,-4.4488,0;6.7585,-6.6585,0;-.4327,-.2506,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;4.8456,-4.5246,0;5.3739,-3.6756,0;9.6325,-6.1886,0;9.1613,-5.3066,0;2.8483,1.7924,0;9.8874,-4.0128,0;11.2105,-3.3061,0;3.4357,-3.6388,0;

Duplicates CHEMBL5185908_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185908_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185908_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185908_p7.sdf

Formula	C₂₂H₂₃FN₃O₃
MW	396.44
InChIKey	JWXDPNXPYJLHQU-AEAVUGICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.0235
PSA	78.79
MR	112.753
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.83063
PM7_Total_Energy_ev	-4914.08036
PM7_Electronic_Energy_ev	-37650.76435
PM7_Dipole_Debye	6.28098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.143
PM7_LUMO_Energy_ev	-3.776
PM7_COSMO_Area_square_ang	410.54
PM7_COSMO_Volue_cubic_ang	463.93
PM7_Electron_Affinity_ev	3.776
PM7_Ionization_Energy_ev	11.143
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-7.4595
PM7_Electronigativity_ev	7.4595
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	7.553161429347089
OPENEYE_Name	2-[4-[[(1~{R})-4-(4-fluoro-1~{H}-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenoxy]ethanehydroxamic acid
SMILES	c1cc2c(c(c[nH]2)C3=CC[NH+](CC3)Cc4ccc(cc4)OCC(=O)NO)c(c1)F
Canonical_SMILES	ONC(=O)COc1ccc(cc1)C[N@@H+]1CCC(=CC1)c1c[nH]c2c1c(F)ccc2
InChI	1/C22H22FN3O3/c23-19-2-1-3-20-22(19)18(12-24-20)16-8-10-26(11-9-16)13-15-4-6-17(7-5-15)29-14-21(27)25-28/h1-8,12,24,28H,9-11,13-14H2,(H,25,27)/p+1/fC22H23FN3O3/h25-26H/q+1
InChI_3D	1S/C22H22FN3O3/c23-19-2-1-3-20-22(19)18(12-24-20)16-8-10-26(11-9-16)13-15-4-6-17(7-5-15)29-14-21(27)25-28/h1-8,12,24,28H,9-11,13-14H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,7,4,2,3,5,6,15,19,18,20,8,21,22,11,16,13,10,14,12,17,9,29,23,25,24,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8s9;s2d3;s4d9;s5d6;d7s9;;s10d15;;s15;s16;s19;s11;s17;s8s12;s18s20s21;s17;d17;s25;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s24;/rC:0,1.0058,0;6.8395,-4.1547,0;5.923,-5.6278,0;.868,1.5138,0;7.693,-4.6857,0;6.7764,-6.1588,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.9588,-4.6284,0;1.736,1.0058,0;7.6658,-5.6905,0;.868,-.4978,0;3.9815,-1.4687,0;3.0028,-1.2636,0;10.279,-5.2764,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;5.1098,-4.1001,0;9.3969,-5.7476,0;2.6938,1.3169,0;3.6239,-3.1756,0;10.3119,-4.277,0;11.128,-5.8047,0;11.194,-3.8058,0;8.5149,-6.2188,0;.8675,-1.4978,0;-.4337,1.2545,0;6.8553,-3.6549,0;5.4816,-5.8627,0;.868,2.0138,0;8.1334,-4.4488,0;6.7585,-6.6585,0;-.4327,-.2506,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;4.8456,-4.5246,0;5.3739,-3.6756,0;9.6325,-6.1886,0;9.1613,-5.3066,0;2.8483,1.7924,0;9.8874,-4.0128,0;11.2105,-3.3061,0;3.4357,-3.6388,0;
Duplicates	CHEMBL5185908_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185908_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185908_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185908_p7.sdf