CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185296 (2527070)

Formula C₁₇H₁₅N₅O₂

MW 321.34

InChIKey PCFPCZOMFFOPQB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 1.12

logP 2.50248

PSA 103.57

MR 90.1589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.96638

PM7_Total_Energy_ev -3811.35678

PM7_Electronic_Energy_ev -27211.88395

PM7_Dipole_Debye 4.59937

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 344.14

PM7_COSMO_Volue_cubic_ang 377.09

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 3.5643737416107384

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

SMILES C(#N)c1cn(c2c1ccc(c2)NC(=O)c3cc(=O)[nH]cn3)C(C)C

Canonical_SMILES N#Cc1cn(c2c1ccc(c2)NC(=O)c1nc[nH]c(=O)c1)C(C)C

InChI 1/C17H15N5O2/c1-10(2)22-8-11(7-18)13-4-3-12(5-15(13)22)21-17(24)14-6-16(23)20-9-19-14/h3-6,8-10H,1-2H3,(H,21,24)(H,19,20,23)/f/h20-21H

InChI_3D 1S/C17H15N5O2/c1-10(2)22-8-11(7-18)13-4-3-12(5-15(13)22)21-17(24)14-6-16(23)20-9-19-14/h3-6,8-10H,1-2H3,(H,21,24)(H,19,20,23)

AuxInfo 1/1/N:15,16,3,2,4,10,1,5,11,17,6,9,7,12,8,13,14,18,19,21,22,20,23,24/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s2s6;s4d7;s3d4;;;d10;s10;s12;;;s15s16;t1;d11s12;s5s8s17;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s15;s16;s16;s16;s17;s21;s22;/rC:3.0028,-1.2636,0;.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;-3.4627,.9932,0;-3.4717,2.9981,0;-2.5995,1.4981,0;-4.3346,1.4932,0;-1.732,1.0007,0;3.3118,3.219,0;2.0517,2.577,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5997,2.4981,0;2.6938,1.3169,0;-4.3434,2.4981,0;-.8675,1.5032,0;-5.1977,.9881,0;-1.7291,.0007,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-3.4605,.4932,0;-3.4717,3.4981,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;3.4783,2.1135,0;-4.7771,2.7468,0;-.869,2.0032,0;

Duplicates CHEMBL5185296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185296.sdf

Formula	C₁₇H₁₅N₅O₂
MW	321.34
InChIKey	PCFPCZOMFFOPQB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	1.12
logP	2.50248
PSA	103.57
MR	90.1589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.96638
PM7_Total_Energy_ev	-3811.35678
PM7_Electronic_Energy_ev	-27211.88395
PM7_Dipole_Debye	4.59937
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	344.14
PM7_COSMO_Volue_cubic_ang	377.09
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	3.5643737416107384
OPENEYE_Name	~{N}-(3-cyano-1-isopropyl-indol-6-yl)-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1ccc(c2)NC(=O)c3cc(=O)[nH]cn3)C(C)C
Canonical_SMILES	N#Cc1cn(c2c1ccc(c2)NC(=O)c1nc[nH]c(=O)c1)C(C)C
InChI	1/C17H15N5O2/c1-10(2)22-8-11(7-18)13-4-3-12(5-15(13)22)21-17(24)14-6-16(23)20-9-19-14/h3-6,8-10H,1-2H3,(H,21,24)(H,19,20,23)/f/h20-21H
InChI_3D	1S/C17H15N5O2/c1-10(2)22-8-11(7-18)13-4-3-12(5-15(13)22)21-17(24)14-6-16(23)20-9-19-14/h3-6,8-10H,1-2H3,(H,21,24)(H,19,20,23)
AuxInfo	1/1/N:15,16,3,2,4,10,1,5,11,17,6,9,7,12,8,13,14,18,19,21,22,20,23,24/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s2s6;s4d7;s3d4;;;d10;s10;s12;;;s15s16;t1;d11s12;s5s8s17;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s15;s16;s16;s16;s17;s21;s22;/rC:3.0028,-1.2636,0;.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;-3.4627,.9932,0;-3.4717,2.9981,0;-2.5995,1.4981,0;-4.3346,1.4932,0;-1.732,1.0007,0;3.3118,3.219,0;2.0517,2.577,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5997,2.4981,0;2.6938,1.3169,0;-4.3434,2.4981,0;-.8675,1.5032,0;-5.1977,.9881,0;-1.7291,.0007,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-3.4605,.4932,0;-3.4717,3.4981,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;3.4783,2.1135,0;-4.7771,2.7468,0;-.869,2.0032,0;
Duplicates	CHEMBL5185296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185296.sdf