CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101690_p0 (1814)

Formula C₂₁H₂₂FN₃O

MW 351.42

InChIKey MDMJLMDBRQXOOI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.3794

PSA 48.13

MR 106.169

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.81974

PM7_Total_Energy_ev -4195.51465

PM7_Electronic_Energy_ev -31839.08139

PM7_Dipole_Debye 3.55594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 379.37

PM7_COSMO_Volue_cubic_ang 423.55

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.68035329421179

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

SMILES c1cc(ccc1C(=O)Nc2ccc3c(c2)c(c[nH]3)C4CCN(CC4)C)F

Canonical_SMILES CN1CCC(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)/f/h24H

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)

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:48nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;3.2345,-1.9769,0;5.7858,-3.5747,0;2.6938,1.3169,0;4.9383,-3.044,0;-.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;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;2.7392,-2.0455,0;6.0512,-3.151,0;6.2096,-3.8401,0;5.5204,-3.9985,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates CHEMBL101690_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p0.sdf

Formula	C₂₁H₂₂FN₃O
MW	351.42
InChIKey	MDMJLMDBRQXOOI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.3794
PSA	48.13
MR	106.169
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.81974
PM7_Total_Energy_ev	-4195.51465
PM7_Electronic_Energy_ev	-31839.08139
PM7_Dipole_Debye	3.55594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	379.37
PM7_COSMO_Volue_cubic_ang	423.55
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.68035329421179
OPENEYE_Name	4-fluoro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-indol-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(c2)c(c[nH]3)C4CCN(CC4)C)F
Canonical_SMILES	CN1CCC(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)/f/h24H
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)
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:48nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;3.2345,-1.9769,0;5.7858,-3.5747,0;2.6938,1.3169,0;4.9383,-3.044,0;-.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;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;2.7392,-2.0455,0;6.0512,-3.151,0;6.2096,-3.8401,0;5.5204,-3.9985,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	CHEMBL101690_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101690_p0.sdf