CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103503_p7 (3611)

Formula C₂₀H₂₂FN₄O

MW 353.42

InChIKey XDVPDQGJTQDXRK-NPIUTROTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.9886

PSA 62.22

MR 104.927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.7046

PM7_Total_Energy_ev -4252.64037

PM7_Electronic_Energy_ev -32368.25316

PM7_Dipole_Debye 26.13966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 378.02

PM7_COSMO_Volue_cubic_ang 422.78

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -7.2965

PM7_Electronigativity_ev 7.2965

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 7.474226063456409

OPENEYE_Name 4-fluoro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2cc3c(c[nH]c3cn2)C4CC[NH+](CC4)C)F

Canonical_SMILES O=C(c1ccc(cc1)F)Nc1ncc2c(c1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C

InChI 1/C20H21FN4O/c1-25-8-6-13(7-9-25)17-11-22-18-12-23-19(10-16(17)18)24-20(26)14-2-4-15(21)5-3-14/h2-5,10-13,22H,6-9H2,1H3,(H,23,24,26)/p+1/fC20H22FN4O/h24-25H/q+1

InChI_3D 1S/C20H21FN4O/c1-25-8-6-13(7-9-25)17-11-22-18-12-23-19(10-16(17)18)24-20(26)14-2-4-15(21)5-3-14/h2-5,10-13,22H,6-9H2,1H3,(H,23,24,26)/p+1

AuxInfo 1/1/N:20,1,2,3,4,15,16,17,18,5,7,6,19,9,12,8,10,11,13,14,26,22,21,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d7s8;d6s8;s3d4;s5;s9;;;s15;s16;s10s15s16;;s6d13;s7s11;s17s18s20;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-3.4627,-.0126,0;-2.5995,1.4925,0;-4.3346,.4875,0;-3.4715,1.9925,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;-2.5995,.4924,0;2.6938,.311,0;1.736,-1.0071,0;-4.3435,1.4926,0;;-1.732,-.005,0;3.1959,2.9746,0;4.1167,1.5041,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;5.4745,4.7082,0;0,-1.0058,0;2.6938,-1.3184,0;4.9386,3.0423,0;-.8675,.4975,0;-1.7291,-1.005,0;-5.211,1.99,0;-3.4605,-.5126,0;-2.1669,1.7431,0;-4.7662,.2349,0;-3.4715,2.4925,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;2.7394,2.044,0;4.9985,4.8613,0;5.9505,4.5551,0;5.6276,5.1842,0;2.8483,-1.7939,0;-.8689,.9975,0;5.4336,2.9722,0;

Duplicates CHEMBL103503_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p7.sdf

Formula	C₂₀H₂₂FN₄O
MW	353.42
InChIKey	XDVPDQGJTQDXRK-NPIUTROTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.9886
PSA	62.22
MR	104.927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.7046
PM7_Total_Energy_ev	-4252.64037
PM7_Electronic_Energy_ev	-32368.25316
PM7_Dipole_Debye	26.13966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	378.02
PM7_COSMO_Volue_cubic_ang	422.78
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-7.2965
PM7_Electronigativity_ev	7.2965
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	7.474226063456409
OPENEYE_Name	4-fluoro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc3c(c[nH]c3cn2)C4CC[NH+](CC4)C)F
Canonical_SMILES	O=C(c1ccc(cc1)F)Nc1ncc2c(c1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C20H21FN4O/c1-25-8-6-13(7-9-25)17-11-22-18-12-23-19(10-16(17)18)24-20(26)14-2-4-15(21)5-3-14/h2-5,10-13,22H,6-9H2,1H3,(H,23,24,26)/p+1/fC20H22FN4O/h24-25H/q+1
InChI_3D	1S/C20H21FN4O/c1-25-8-6-13(7-9-25)17-11-22-18-12-23-19(10-16(17)18)24-20(26)14-2-4-15(21)5-3-14/h2-5,10-13,22H,6-9H2,1H3,(H,23,24,26)/p+1
AuxInfo	1/1/N:20,1,2,3,4,15,16,17,18,5,7,6,19,9,12,8,10,11,13,14,26,22,21,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d7s8;d6s8;s3d4;s5;s9;;;s15;s16;s10s15s16;;s6d13;s7s11;s17s18s20;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-3.4627,-.0126,0;-2.5995,1.4925,0;-4.3346,.4875,0;-3.4715,1.9925,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;-2.5995,.4924,0;2.6938,.311,0;1.736,-1.0071,0;-4.3435,1.4926,0;;-1.732,-.005,0;3.1959,2.9746,0;4.1167,1.5041,0;4.0479,3.5081,0;4.9686,2.0376,0;3.2346,1.9753,0;5.4745,4.7082,0;0,-1.0058,0;2.6938,-1.3184,0;4.9386,3.0423,0;-.8675,.4975,0;-1.7291,-1.005,0;-5.211,1.99,0;-3.4605,-.5126,0;-2.1669,1.7431,0;-4.7662,.2349,0;-3.4715,2.4925,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;2.7394,2.044,0;4.9985,4.8613,0;5.9505,4.5551,0;5.6276,5.1842,0;2.8483,-1.7939,0;-.8689,.9975,0;5.4336,2.9722,0;
Duplicates	CHEMBL103503_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p7.sdf