CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103503_p0 (3610)

Formula C₂₀H₂₁FN₄O

MW 352.41

InChIKey XDVPDQGJTQDXRK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.7744

PSA 61.02

MR 103.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.23223

PM7_Total_Energy_ev -4245.25865

PM7_Electronic_Energy_ev -31932.50283

PM7_Dipole_Debye 2.96275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 375.91

PM7_COSMO_Volue_cubic_ang 418.32

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 2.7652992747992746

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

SMILES c1cc(ccc1C(=O)Nc2cc3c(c[nH]c3cn2)C4CCN(CC4)C)F

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1cc(nc2)NC(=O)c1ccc(cc1)F

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)/f/h24H

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)

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:47nCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/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;/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;3.8534,2.761,0;2.2441,2.1126,0;3.4778,3.6933,0;1.8685,3.045,0;3.2346,1.9753,0;2.1097,4.7677,0;0,-1.0058,0;2.6938,-1.3184,0;2.4834,3.8401,0;-.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;4.1869,2.3884,0;4.2779,3.0251,0;1.755,2.0087,0;2.262,1.6129,0;3.9672,3.7958,0;3.4628,4.1931,0;1.5328,3.4156,0;1.4447,2.7796,0;3.6756,1.7397,0;2.5735,4.9545,0;1.6459,4.5808,0;1.9229,5.2314,0;2.8483,-1.7939,0;-.8689,.9975,0;

Duplicates CHEMBL103503_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p0.sdf

Formula	C₂₀H₂₁FN₄O
MW	352.41
InChIKey	XDVPDQGJTQDXRK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.7744
PSA	61.02
MR	103.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.23223
PM7_Total_Energy_ev	-4245.25865
PM7_Electronic_Energy_ev	-31932.50283
PM7_Dipole_Debye	2.96275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	375.91
PM7_COSMO_Volue_cubic_ang	418.32
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	2.7652992747992746
OPENEYE_Name	4-fluoro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc3c(c[nH]c3cn2)C4CCN(CC4)C)F
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1cc(nc2)NC(=O)c1ccc(cc1)F
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)/f/h24H
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)
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:47nCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/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;/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;3.8534,2.761,0;2.2441,2.1126,0;3.4778,3.6933,0;1.8685,3.045,0;3.2346,1.9753,0;2.1097,4.7677,0;0,-1.0058,0;2.6938,-1.3184,0;2.4834,3.8401,0;-.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;4.1869,2.3884,0;4.2779,3.0251,0;1.755,2.0087,0;2.262,1.6129,0;3.9672,3.7958,0;3.4628,4.1931,0;1.5328,3.4156,0;1.4447,2.7796,0;3.6756,1.7397,0;2.5735,4.9545,0;1.6459,4.5808,0;1.9229,5.2314,0;2.8483,-1.7939,0;-.8689,.9975,0;
Duplicates	CHEMBL103503_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103503_p0.sdf