CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197767 (2540659)

Formula C₁₇H₁₃N₅O₂

MW 319.32

InChIKey KHPTWYOLSQNVOZ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

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 0.91

logP 2.10758

PSA 103.57

MR 89.6849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.61867

PM7_Total_Energy_ev -3783.21068

PM7_Electronic_Energy_ev -26289.02013

PM7_Dipole_Debye 11.94454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 341.55

PM7_COSMO_Volue_cubic_ang 372.8

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 3.400891437836346

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

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

Canonical_SMILES C=CCn1cc(c2c1ccc(c2)NC(=O)c1nc[nH]c(=O)c1)C#N

InChI 1/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)/f/h20-21H

InChI_3D 1S/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)

AuxInfo 1/1/N:14,15,3,2,17,4,10,1,5,11,6,9,7,12,8,13,16,18,19,21,22,20,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;;d14;s12;s15;t1;d11s12;s5s8s17;s11s13;s9s16;d13;d16;s2;s3;s4;s5;s10;s11;s14;s14;s15;s17;s17;s21;s22;/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;4.29,3.4269,0;3.3118,3.219,0;-.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;.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;4.4445,3.9025,0;4.6245,3.0554,0;2.9772,3.5906,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5197767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197767.sdf

Formula	C₁₇H₁₃N₅O₂
MW	319.32
InChIKey	KHPTWYOLSQNVOZ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
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	0.91
logP	2.10758
PSA	103.57
MR	89.6849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.61867
PM7_Total_Energy_ev	-3783.21068
PM7_Electronic_Energy_ev	-26289.02013
PM7_Dipole_Debye	11.94454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	341.55
PM7_COSMO_Volue_cubic_ang	372.8
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	3.400891437836346
OPENEYE_Name	~{N}-(1-allyl-3-cyano-indol-5-yl)-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)CC=C
Canonical_SMILES	C=CCn1cc(c2c1ccc(c2)NC(=O)c1nc[nH]c(=O)c1)C#N
InChI	1/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)/f/h20-21H
InChI_3D	1S/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)
AuxInfo	1/1/N:14,15,3,2,17,4,10,1,5,11,6,9,7,12,8,13,16,18,19,21,22,20,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;;d14;s12;s15;t1;d11s12;s5s8s17;s11s13;s9s16;d13;d16;s2;s3;s4;s5;s10;s11;s14;s14;s15;s17;s17;s21;s22;/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;4.29,3.4269,0;3.3118,3.219,0;-.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;.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;4.4445,3.9025,0;4.6245,3.0554,0;2.9772,3.5906,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5197767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197767.sdf