CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111031 (11959)

Formula C₁₈H₁₉N₅O

MW 321.38

InChIKey VKFDLGMJTNQANO-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.8035

PSA 77.04

MR 95.2894

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.54286

PM7_Total_Energy_ev -3692.35359

PM7_Electronic_Energy_ev -28069.31394

PM7_Dipole_Debye 5.20071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 347.3

PM7_COSMO_Volue_cubic_ang 393.21

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 2.695136493136493

OPENEYE_Name (~{E})-3-(2-aminopyrimidin-5-yl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]prop-2-enamide

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3cnc(nc3)N)C

Canonical_SMILES Nc1ncc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C

InChI 1/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+

AuxInfo 1/1/N:17,16,1,2,3,4,13,14,5,6,7,18,9,8,11,10,15,12,22,19,20,23,21,24/E:(10,11)(20,21)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d6s7;d4s8;d5;;s9;w13;s14;;;s11;s6d12;d7s12;s10s11s16;s12;s15s17s18;d15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;8.7894,3.1044,0;8.7869,1.3693,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;3.2858,.5023,0;10.2906,2.235,0;7.2857,2.2346,0;6.7857,1.3685,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;4.2858,.5024,0;9.7943,3.1089,0;9.7869,1.3652,0;2.6938,1.3169,0;11.2906,2.2308,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.5387,3.537,0;8.5364,.9367,0;7.0357,2.6676,0;7.0358,.9355,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;11.5388,1.7967,0;11.5424,2.6628,0;

Duplicates CHEMBL111031

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111031.sdf

Formula	C₁₈H₁₉N₅O
MW	321.38
InChIKey	VKFDLGMJTNQANO-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.8035
PSA	77.04
MR	95.2894
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.54286
PM7_Total_Energy_ev	-3692.35359
PM7_Electronic_Energy_ev	-28069.31394
PM7_Dipole_Debye	5.20071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	347.3
PM7_COSMO_Volue_cubic_ang	393.21
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	2.695136493136493
OPENEYE_Name	(~{E})-3-(2-aminopyrimidin-5-yl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3cnc(nc3)N)C
Canonical_SMILES	Nc1ncc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
InChI	1/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+
AuxInfo	1/1/N:17,16,1,2,3,4,13,14,5,6,7,18,9,8,11,10,15,12,22,19,20,23,21,24/E:(10,11)(20,21)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d6s7;d4s8;d5;;s9;w13;s14;;;s11;s6d12;d7s12;s10s11s16;s12;s15s17s18;d15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;8.7894,3.1044,0;8.7869,1.3693,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;3.2858,.5023,0;10.2906,2.235,0;7.2857,2.2346,0;6.7857,1.3685,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;4.2858,.5024,0;9.7943,3.1089,0;9.7869,1.3652,0;2.6938,1.3169,0;11.2906,2.2308,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.5387,3.537,0;8.5364,.9367,0;7.0357,2.6676,0;7.0358,.9355,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;11.5388,1.7967,0;11.5424,2.6628,0;
Duplicates	CHEMBL111031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111031.sdf