CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185392 (2527176)

Formula C₁₉H₁₇N₅O₂

MW 347.38

InChIKey HEIJDJYVMJOKPR-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

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 1.73

logP 3.03668

PSA 103.57

MR 97.6589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.48742

PM7_Total_Energy_ev -4083.90024

PM7_Electronic_Energy_ev -30464.80226

PM7_Dipole_Debye 11.98022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 364.6

PM7_COSMO_Volue_cubic_ang 405.62

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 3.373879763059443

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

SMILES C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)C4CCCC4

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)C1CCCC1

InChI 1/C19H17N5O2/c20-9-12-10-24(14-3-1-2-4-14)17-6-5-13(7-15(12)17)23-19(26)16-8-18(25)22-11-21-16/h5-8,10-11,14H,1-4H2,(H,23,26)(H,21,22,25)/f/h22-23H

InChI_3D 1S/C19H17N5O2/c20-9-12-10-24(14-3-1-2-4-14)17-6-5-13(7-15(12)17)23-19(26)16-8-18(25)22-11-21-16/h5-8,10-11,14H,1-4H2,(H,23,26)(H,21,22,25)

AuxInfo 1/1/N:15,16,17,18,3,2,4,10,1,5,11,6,9,19,7,12,8,13,14,20,21,23,24,22,25,26/E:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;s15;s15;s16;s17s18;t1;d11s12;s5s8s19;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s24;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;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;4.8169,3.3173,0;4.3175,4.1855,0;4.1473,2.5727,0;3.3351,3.9764,0;3.2346,2.9813,0;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;.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;5.2217,3.6108,0;5.1514,2.9457,0;4.1632,4.6611,0;4.7745,4.3885,0;4.5517,2.2787,0;3.8968,2.1399,0;2.8351,3.975,0;3.282,4.4736,0;2.7453,3.0842,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5185392

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185392.sdf

Formula	C₁₉H₁₇N₅O₂
MW	347.38
InChIKey	HEIJDJYVMJOKPR-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
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	1.73
logP	3.03668
PSA	103.57
MR	97.6589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.48742
PM7_Total_Energy_ev	-4083.90024
PM7_Electronic_Energy_ev	-30464.80226
PM7_Dipole_Debye	11.98022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	364.6
PM7_COSMO_Volue_cubic_ang	405.62
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	3.373879763059443
OPENEYE_Name	~{N}-(3-cyano-1-cyclopentyl-indol-5-yl)-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)C4CCCC4
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)C1CCCC1
InChI	1/C19H17N5O2/c20-9-12-10-24(14-3-1-2-4-14)17-6-5-13(7-15(12)17)23-19(26)16-8-18(25)22-11-21-16/h5-8,10-11,14H,1-4H2,(H,23,26)(H,21,22,25)/f/h22-23H
InChI_3D	1S/C19H17N5O2/c20-9-12-10-24(14-3-1-2-4-14)17-6-5-13(7-15(12)17)23-19(26)16-8-18(25)22-11-21-16/h5-8,10-11,14H,1-4H2,(H,23,26)(H,21,22,25)
AuxInfo	1/1/N:15,16,17,18,3,2,4,10,1,5,11,6,9,19,7,12,8,13,14,20,21,23,24,22,25,26/E:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;s15;s15;s16;s17s18;t1;d11s12;s5s8s19;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s24;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;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;4.8169,3.3173,0;4.3175,4.1855,0;4.1473,2.5727,0;3.3351,3.9764,0;3.2346,2.9813,0;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;.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;5.2217,3.6108,0;5.1514,2.9457,0;4.1632,4.6611,0;4.7745,4.3885,0;4.5517,2.2787,0;3.8968,2.1399,0;2.8351,3.975,0;3.282,4.4736,0;2.7453,3.0842,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5185392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185392.sdf