CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199905 (2542898)

Formula C₂₁H₁₄ClN₅O₂

MW 403.83

InChIKey IDDFWVVVUTZKFY-SPEPDGBUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

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 2.5

logP 3.62328

PSA 103.57

MR 110.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.9809

PM7_Total_Energy_ev -4555.34625

PM7_Electronic_Energy_ev -34457.83285

PM7_Dipole_Debye 10.92775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 402.61

PM7_COSMO_Volue_cubic_ang 451.2

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.437888846945779

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

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

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

InChI 1/C21H14ClN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)/f/h25-26H

InChI_3D 1S/C21H14ClN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)

AuxInfo 1/1/N:2,3,6,7,5,4,8,16,1,21,9,17,12,10,15,14,11,18,13,19,20,29,22,23,25,26,24,27,28/E:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;s1d9;s8s10;s2d3;s4d11;s5d8;s6d7;;;d16;s16;s18;s12;t1;d17s18;s9s13s21;s17s19;s14s20;d19;d20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;3.933,5.131,0;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;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;4.242,6.0821,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5199905

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.sdf

Formula	C₂₁H₁₄ClN₅O₂
MW	403.83
InChIKey	IDDFWVVVUTZKFY-SPEPDGBUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
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	2.5
logP	3.62328
PSA	103.57
MR	110.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.9809
PM7_Total_Energy_ev	-4555.34625
PM7_Electronic_Energy_ev	-34457.83285
PM7_Dipole_Debye	10.92775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	402.61
PM7_COSMO_Volue_cubic_ang	451.2
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.437888846945779
OPENEYE_Name	~{N}-[1-[(4-chlorophenyl)methyl]-3-cyano-indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4ccc(cc4)Cl
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1ccc(cc1)Cl
InChI	1/C21H14ClN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)/f/h25-26H
InChI_3D	1S/C21H14ClN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
AuxInfo	1/1/N:2,3,6,7,5,4,8,16,1,21,9,17,12,10,15,14,11,18,13,19,20,29,22,23,25,26,24,27,28/E:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;s1d9;s8s10;s2d3;s4d11;s5d8;s6d7;;;d16;s16;s18;s12;t1;d17s18;s9s13s21;s17s19;s14s20;d19;d20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;3.933,5.131,0;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;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;4.242,6.0821,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5199905
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.sdf