CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195560 (2538290)

Formula C₁₇H₁₇N₅O

MW 307.35

InChIKey FOQNSWUDBARUFL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.44378

PSA 75.76

MR 89.1547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.93878

PM7_Total_Energy_ev -3542.06934

PM7_Electronic_Energy_ev -26819.33116

PM7_Dipole_Debye 7.97524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 329.73

PM7_COSMO_Volue_cubic_ang 375.32

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.1144717559285904

OPENEYE_Name 3-isopropoxy-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzonitrile

SMILES C(#N)c1ccc(c(c1)OC(C)C)Nc2c3c(ccn3C)ncn2

Canonical_SMILES N#Cc1ccc(c(c1)OC(C)C)Nc1ncnc2c1n(C)cc2

InChI 1/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21)/f/h21H

InChI_3D 1S/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21)

AuxInfo 1/1/N:14,15,16,2,3,4,6,5,1,7,17,8,11,9,12,10,13,18,19,20,22,21,23/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;;s1s2d5;s4;d9;s3;s5d11;s10;;;;s14s15;t1;d7s9;s7d13;s6s10s16;s11s13;s12s17;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;/rC:-5.301,4.8173,0;-4.4269,3.3211,0;-3.5609,2.8211,0;;-3.5638,4.8263,0;.592,.8148,0;-2.6938,.3126,0;-4.4328,4.3211,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6918,3.3263,0;-2.6889,4.3314,0;-1.8258,1.8263,0;-1.8302,6.834,0;-.8273,5.8369,0;.309,2.5804,0;-1.8273,5.834,0;-6.1692,5.3135,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;-1.8243,4.834,0;-4.8592,3.0698,0;-3.5601,2.3211,0;.1545,-.4755,0;-3.5667,5.3263,0;1.092,.8148,0;-3.1265,.062,0;-2.3302,6.8325,0;-1.3302,6.8355,0;-1.8317,7.334,0;-.8287,6.3369,0;-.8258,5.3369,0;-.3273,5.8384,0;-.1665,2.735,0;.7846,2.4259,0;.4636,3.056,0;-2.3273,5.8325,0;-1.3928,3.0763,0;

Duplicates CHEMBL5195560

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195560.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195560.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195560.sdf

Formula	C₁₇H₁₇N₅O
MW	307.35
InChIKey	FOQNSWUDBARUFL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.44378
PSA	75.76
MR	89.1547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.93878
PM7_Total_Energy_ev	-3542.06934
PM7_Electronic_Energy_ev	-26819.33116
PM7_Dipole_Debye	7.97524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	329.73
PM7_COSMO_Volue_cubic_ang	375.32
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.1144717559285904
OPENEYE_Name	3-isopropoxy-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzonitrile
SMILES	C(#N)c1ccc(c(c1)OC(C)C)Nc2c3c(ccn3C)ncn2
Canonical_SMILES	N#Cc1ccc(c(c1)OC(C)C)Nc1ncnc2c1n(C)cc2
InChI	1/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21)/f/h21H
InChI_3D	1S/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21)
AuxInfo	1/1/N:14,15,16,2,3,4,6,5,1,7,17,8,11,9,12,10,13,18,19,20,22,21,23/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;;s1s2d5;s4;d9;s3;s5d11;s10;;;;s14s15;t1;d7s9;s7d13;s6s10s16;s11s13;s12s17;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;/rC:-5.301,4.8173,0;-4.4269,3.3211,0;-3.5609,2.8211,0;;-3.5638,4.8263,0;.592,.8148,0;-2.6938,.3126,0;-4.4328,4.3211,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6918,3.3263,0;-2.6889,4.3314,0;-1.8258,1.8263,0;-1.8302,6.834,0;-.8273,5.8369,0;.309,2.5804,0;-1.8273,5.834,0;-6.1692,5.3135,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;-1.8243,4.834,0;-4.8592,3.0698,0;-3.5601,2.3211,0;.1545,-.4755,0;-3.5667,5.3263,0;1.092,.8148,0;-3.1265,.062,0;-2.3302,6.8325,0;-1.3302,6.8355,0;-1.8317,7.334,0;-.8287,6.3369,0;-.8258,5.3369,0;-.3273,5.8384,0;-.1665,2.735,0;.7846,2.4259,0;.4636,3.056,0;-2.3273,5.8325,0;-1.3928,3.0763,0;
Duplicates	CHEMBL5195560
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195560.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195560.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195560.sdf