CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190589_t1 (2532826)

Formula C₂₀H₁₈N₆O₃

MW 390.4

InChIKey XPBPRULJGAOPRZ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.832

PSA 129.26

MR 107.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.9153

PM7_Total_Energy_ev -4697.78965

PM7_Electronic_Energy_ev -36585.56691

PM7_Dipole_Debye 4.66375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.774

PM7_COSMO_Area_square_ang 407.48

PM7_COSMO_Volue_cubic_ang 450.97

PM7_Electron_Affinity_ev 1.774

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 3.9920625792365123

OPENEYE_Name 3-[3-[[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-~{N}-oxo-propanamide

SMILES c1cc(cc(c1)Cn2c3c(cn2)c(nc(n3)N)c4ccc(o4)C)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C

InChI 1/C20H18N6O3/c1-12-5-7-16(29-12)18-15-10-22-26(19(15)24-20(21)23-18)11-14-4-2-3-13(9-14)6-8-17(27)25-28/h2-5,7,9-10H,6,8,11H2,1H3,(H2,21,23,24)/f/h21H2

InChI_3D 1S/C20H18N6O3/c1-12-5-7-16(29-12)18-15-10-22-26(19(15)24-20(21)23-18)11-14-4-2-3-13(9-14)6-8-17(27)25-28/h2-5,7,9-10H,6,8,11H2,1H3,(H2,21,23,24)

AuxInfo 1/1/N:19,1,2,3,5,16,4,17,6,7,20,13,9,10,8,12,18,11,14,15,25,21,22,23,26,24,27,29,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s2d6;d3s6;d8;d4s11;d5;s8;;s9;s16;s17;s13;s10;d7;s11d15;d14s15;s14s20s21;s15;s18;d18;s12s13;d26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s19;s19;s19;s20;s20;s25;s25;/rC:2.0861,-5.4354,0;3.0649,-5.6405,0;1.7756,-4.4793,0;-.8107,1.5853,0;-.5017,2.5379,0;3.4257,-3.9433,0;1.8258,-.1969,0;.868,-.5079,0;3.7362,-4.8993,0;2.4437,-3.7284,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;4.7141,-5.1087,0;5.6919,-5.318,0;6.6697,-5.5274,0;1.0862,3.3508,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;7.34,-4.7853,0;6.9773,-6.4789,0;.8111,1.5856,0;8.3178,-4.9947,0;1.7521,-5.8074,0;3.2194,-6.116,0;1.2862,-4.3768,0;-1.286,1.43,0;-.7962,2.9419,0;3.7613,-3.5727,0;1.9803,.2786,0;4.8188,-4.6197,0;4.6094,-5.5976,0;5.7966,-4.8291,0;5.5872,-5.807,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5190589_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190589_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190589_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190589_t1.sdf

Formula	C₂₀H₁₈N₆O₃
MW	390.4
InChIKey	XPBPRULJGAOPRZ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.832
PSA	129.26
MR	107.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.9153
PM7_Total_Energy_ev	-4697.78965
PM7_Electronic_Energy_ev	-36585.56691
PM7_Dipole_Debye	4.66375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.774
PM7_COSMO_Area_square_ang	407.48
PM7_COSMO_Volue_cubic_ang	450.97
PM7_Electron_Affinity_ev	1.774
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	3.9920625792365123
OPENEYE_Name	3-[3-[[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-~{N}-oxo-propanamide
SMILES	c1cc(cc(c1)Cn2c3c(cn2)c(nc(n3)N)c4ccc(o4)C)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C
InChI	1/C20H18N6O3/c1-12-5-7-16(29-12)18-15-10-22-26(19(15)24-20(21)23-18)11-14-4-2-3-13(9-14)6-8-17(27)25-28/h2-5,7,9-10H,6,8,11H2,1H3,(H2,21,23,24)/f/h21H2
InChI_3D	1S/C20H18N6O3/c1-12-5-7-16(29-12)18-15-10-22-26(19(15)24-20(21)23-18)11-14-4-2-3-13(9-14)6-8-17(27)25-28/h2-5,7,9-10H,6,8,11H2,1H3,(H2,21,23,24)
AuxInfo	1/1/N:19,1,2,3,5,16,4,17,6,7,20,13,9,10,8,12,18,11,14,15,25,21,22,23,26,24,27,29,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s2d6;d3s6;d8;d4s11;d5;s8;;s9;s16;s17;s13;s10;d7;s11d15;d14s15;s14s20s21;s15;s18;d18;s12s13;d26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s19;s19;s19;s20;s20;s25;s25;/rC:2.0861,-5.4354,0;3.0649,-5.6405,0;1.7756,-4.4793,0;-.8107,1.5853,0;-.5017,2.5379,0;3.4257,-3.9433,0;1.8258,-.1969,0;.868,-.5079,0;3.7362,-4.8993,0;2.4437,-3.7284,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;4.7141,-5.1087,0;5.6919,-5.318,0;6.6697,-5.5274,0;1.0862,3.3508,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;7.34,-4.7853,0;6.9773,-6.4789,0;.8111,1.5856,0;8.3178,-4.9947,0;1.7521,-5.8074,0;3.2194,-6.116,0;1.2862,-4.3768,0;-1.286,1.43,0;-.7962,2.9419,0;3.7613,-3.5727,0;1.9803,.2786,0;4.8188,-4.6197,0;4.6094,-5.5976,0;5.7966,-4.8291,0;5.5872,-5.807,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5190589_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190589_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190589_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190589_t1.sdf