CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101690_p7 (1815)

Formula C₂₁H₂₃FN₃O

MW 352.43

InChIKey MDMJLMDBRQXOOI-HJZSYQTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.5936

PSA 49.33

MR 107.132

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.96426

PM7_Total_Energy_ev -4202.98719

PM7_Electronic_Energy_ev -32398.36914

PM7_Dipole_Debye 22.38525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 377.7

PM7_COSMO_Volue_cubic_ang 429.77

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -7.125

PM7_Electronigativity_ev 7.125

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 7.27301217765043

OPENEYE_Name 4-fluoro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-indol-5-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc3c(c2)c(c[nH]3)C4CC[NH+](CC4)C)F

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F

InChI 1/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)/p+1/fC21H23FN3O/h24-25H/q+1

InChI_3D 1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)/p+1

AuxInfo 1/1/N:21,1,2,5,6,4,3,16,17,18,19,7,8,20,10,14,13,9,11,12,15,26,22,24,23,25/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7;s1d2;d8s9;s3d9;s4d7;s5d6;s10;;;s16;s17;s11s16s17;;s8s12;s18s19s21;s13s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s24;s23;/rC:-1.7248,-3.0025,0;-2.5945,-1.5012,0;.868,1.5138,0;0,1.0058,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;2.6938,-.3125,0;1.736,1.0058,0;;-3.4688,-3.0102,0;-.8639,-1.5013,0;3.8532,-2.7626,0;2.2439,-2.1141,0;3.4775,-3.6949,0;1.8682,-3.0464,0;3.2345,-1.9769,0;3.0287,-5.5044,0;2.6938,1.3169,0;2.4831,-3.8416,0;-.8653,-.5013,0;.0029,-2,0;-4.3341,-3.5115,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;.868,2.0138,0;-.4337,1.2545,0;-2.5924,-4.0064,0;-3.8969,-1.7544,0;.8677,-.9978,0;3.7858,.5023,0;4.1867,-2.39,0;4.2777,-3.0267,0;1.7549,-2.0101,0;2.2619,-1.6144,0;3.9669,-3.7974,0;3.4625,-4.1947,0;1.5325,-3.417,0;1.4445,-2.781,0;3.6755,-1.7413,0;3.5038,-5.3485,0;2.5536,-5.6602,0;3.1846,-5.9794,0;2.8483,1.7924,0;-1.2987,-.2519,0;2.0414,-4.0759,0;

Duplicates CHEMBL101690_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p7.sdf

Formula	C₂₁H₂₃FN₃O
MW	352.43
InChIKey	MDMJLMDBRQXOOI-HJZSYQTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.5936
PSA	49.33
MR	107.132
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.96426
PM7_Total_Energy_ev	-4202.98719
PM7_Electronic_Energy_ev	-32398.36914
PM7_Dipole_Debye	22.38525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	377.7
PM7_COSMO_Volue_cubic_ang	429.77
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-7.125
PM7_Electronigativity_ev	7.125
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	7.27301217765043
OPENEYE_Name	4-fluoro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-indol-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(c2)c(c[nH]3)C4CC[NH+](CC4)C)F
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F
InChI	1/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)/p+1/fC21H23FN3O/h24-25H/q+1
InChI_3D	1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)/p+1
AuxInfo	1/1/N:21,1,2,5,6,4,3,16,17,18,19,7,8,20,10,14,13,9,11,12,15,26,22,24,23,25/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7;s1d2;d8s9;s3d9;s4d7;s5d6;s10;;;s16;s17;s11s16s17;;s8s12;s18s19s21;s13s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s24;s23;/rC:-1.7248,-3.0025,0;-2.5945,-1.5012,0;.868,1.5138,0;0,1.0058,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;2.6938,-.3125,0;1.736,1.0058,0;;-3.4688,-3.0102,0;-.8639,-1.5013,0;3.8532,-2.7626,0;2.2439,-2.1141,0;3.4775,-3.6949,0;1.8682,-3.0464,0;3.2345,-1.9769,0;3.0287,-5.5044,0;2.6938,1.3169,0;2.4831,-3.8416,0;-.8653,-.5013,0;.0029,-2,0;-4.3341,-3.5115,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;.868,2.0138,0;-.4337,1.2545,0;-2.5924,-4.0064,0;-3.8969,-1.7544,0;.8677,-.9978,0;3.7858,.5023,0;4.1867,-2.39,0;4.2777,-3.0267,0;1.7549,-2.0101,0;2.2619,-1.6144,0;3.9669,-3.7974,0;3.4625,-4.1947,0;1.5325,-3.417,0;1.4445,-2.781,0;3.6755,-1.7413,0;3.5038,-5.3485,0;2.5536,-5.6602,0;3.1846,-5.9794,0;2.8483,1.7924,0;-1.2987,-.2519,0;2.0414,-4.0759,0;
Duplicates	CHEMBL101690_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p7.sdf