CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188265 (2530232)

Formula C₂₂H₁₇N₅O₂

MW 383.41

InChIKey ULDOZNVJKBHRDT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.27828

PSA 103.57

MR 109.998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.98866

PM7_Total_Energy_ev -4451.97823

PM7_Electronic_Energy_ev -34501.59292

PM7_Dipole_Debye 12.41921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 402.13

PM7_COSMO_Volue_cubic_ang 449.4

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 3.3513846686997506

OPENEYE_Name ~{N}-[3-cyano-1-(p-tolylmethyl)indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide

SMILES C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4ccc(cc4)C

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1ccc(cc1)C

InChI 1/C22H17N5O2/c1-14-2-4-15(5-3-14)11-27-12-16(10-23)18-8-17(6-7-20(18)27)26-22(29)19-9-21(28)25-13-24-19/h2-9,12-13H,11H2,1H3,(H,26,29)(H,24,25,28)/f/h25-26H

InChI_3D 1S/C22H17N5O2/c1-14-2-4-15(5-3-14)11-27-12-16(10-23)18-8-17(6-7-20(18)27)26-22(29)19-9-21(28)25-13-24-19/h2-9,12-13H,11H2,1H3,(H,26,29)(H,24,25,28)

AuxInfo 1/1/N:21,2,3,4,5,7,6,8,16,1,22,9,17,12,13,10,15,11,18,14,19,20,23,24,26,27,25,28,29/E:(2,3)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1d9;s8s10;s2d3;s4d5;s6d11;s7d8;;;d16;s16;s18;s12;s13;t1;d17s18;s9s14s22;s17s19;s15s20;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s21;s22;s22;s26;s27;/rC:3.0028,-1.2636,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.933,5.131,0;3.3118,3.219,0;1.736,1.0058,0;;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;4.242,6.0821,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5188265

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188265.sdf

Formula	C₂₂H₁₇N₅O₂
MW	383.41
InChIKey	ULDOZNVJKBHRDT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.27828
PSA	103.57
MR	109.998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.98866
PM7_Total_Energy_ev	-4451.97823
PM7_Electronic_Energy_ev	-34501.59292
PM7_Dipole_Debye	12.41921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	402.13
PM7_COSMO_Volue_cubic_ang	449.4
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	3.3513846686997506
OPENEYE_Name	~{N}-[3-cyano-1-(p-tolylmethyl)indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4ccc(cc4)C
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1ccc(cc1)C
InChI	1/C22H17N5O2/c1-14-2-4-15(5-3-14)11-27-12-16(10-23)18-8-17(6-7-20(18)27)26-22(29)19-9-21(28)25-13-24-19/h2-9,12-13H,11H2,1H3,(H,26,29)(H,24,25,28)/f/h25-26H
InChI_3D	1S/C22H17N5O2/c1-14-2-4-15(5-3-14)11-27-12-16(10-23)18-8-17(6-7-20(18)27)26-22(29)19-9-21(28)25-13-24-19/h2-9,12-13H,11H2,1H3,(H,26,29)(H,24,25,28)
AuxInfo	1/1/N:21,2,3,4,5,7,6,8,16,1,22,9,17,12,13,10,15,11,18,14,19,20,23,24,26,27,25,28,29/E:(2,3)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1d9;s8s10;s2d3;s4d5;s6d11;s7d8;;;d16;s16;s18;s12;s13;t1;d17s18;s9s14s22;s17s19;s15s20;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s21;s22;s22;s26;s27;/rC:3.0028,-1.2636,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.933,5.131,0;3.3118,3.219,0;1.736,1.0058,0;;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;4.242,6.0821,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5188265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188265.sdf