CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186954 (2528836)

Formula C₂₁H₁₅N₅O₂

MW 369.38

InChIKey ODGXALMKIXEGRR-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

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 1.88

logP 2.96988

PSA 103.57

MR 105.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.83333

PM7_Total_Energy_ev -4301.8174

PM7_Electronic_Energy_ev -32520.1561

PM7_Dipole_Debye 12.005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 383.46

PM7_COSMO_Volue_cubic_ang 428.65

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 3.3732421194525095

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

SMILES C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4ccccc4

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1ccccc1

InChI 1/C21H15N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h1-9,12-13H,11H2,(H,25,28)(H,23,24,27)/f/h24-25H

InChI_3D 1S/C21H15N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h1-9,12-13H,11H2,(H,25,28)(H,23,24,27)

AuxInfo 1/1/N:2,3,4,5,6,8,7,9,16,1,21,10,17,13,11,15,12,18,14,19,20,22,23,25,26,24,27,28/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;;s1d10;s9s11;d5s6;s7d12;s8d9;;;d16;s16;s18;s13;t1;d17s18;s10s14s21;s17s19;s15s20;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;3.933,5.131,0;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;3.3118,3.219,0;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;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;4.0875,5.6066,0;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;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5186954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186954.sdf

Formula	C₂₁H₁₅N₅O₂
MW	369.38
InChIKey	ODGXALMKIXEGRR-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
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	1.88
logP	2.96988
PSA	103.57
MR	105.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.83333
PM7_Total_Energy_ev	-4301.8174
PM7_Electronic_Energy_ev	-32520.1561
PM7_Dipole_Debye	12.005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	383.46
PM7_COSMO_Volue_cubic_ang	428.65
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	3.3732421194525095
OPENEYE_Name	~{N}-(1-benzyl-3-cyano-indol-5-yl)-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4ccccc4
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1ccccc1
InChI	1/C21H15N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h1-9,12-13H,11H2,(H,25,28)(H,23,24,27)/f/h24-25H
InChI_3D	1S/C21H15N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h1-9,12-13H,11H2,(H,25,28)(H,23,24,27)
AuxInfo	1/1/N:2,3,4,5,6,8,7,9,16,1,21,10,17,13,11,15,12,18,14,19,20,22,23,25,26,24,27,28/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;;s1d10;s9s11;d5s6;s7d12;s8d9;;;d16;s16;s18;s13;t1;d17s18;s10s14s21;s17s19;s15s20;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;3.933,5.131,0;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;3.3118,3.219,0;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;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;4.0875,5.6066,0;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;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5186954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186954.sdf