CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199428 (2542387)

Formula C₂₄H₂₁N₇O₂

MW 439.48

InChIKey BENMZDAJCRYRCC-AWUDZLTHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.9811

PSA 137.88

MR 126.604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.16804

PM7_Total_Energy_ev -5122.59614

PM7_Electronic_Energy_ev -48160.11501

PM7_Dipole_Debye 5.35011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 394.79

PM7_COSMO_Volue_cubic_ang 515.81

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 3.381269531843745

OPENEYE_Name 4-[2-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-~{N}-(2-aminophenyl)benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CCn3c4c(cn3)c(nc(n4)N)c5ccco5

Canonical_SMILES Nc1nc(c2ccco2)c2c(n1)n(CCc1ccc(cc1)C(=O)Nc1ccccc1N)nc2

InChI 1/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)/f/h28H,26H2

InChI_3D 1S/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)

AuxInfo 1/1/N:1,2,3,8,9,10,6,7,4,5,23,24,12,11,15,14,13,16,17,19,18,20,22,21,29,30,25,31,26,27,28,32,33/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;s2;s3;;d3;s11;s4d5;s6d7;d8;d9s16;d13;d10s18;s13;;s14;s15;s23;d11;s18d21;d20s21;s20s24s25;s16;s21;s17s22;d22;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s29;s29;s30;s30;s31;/rC:3.9438,-11.1488,0;4.6151,-10.4076,0;-.5015,2.5424,0;2.3951,-6.3864,0;4.0452,-5.8504,0;2.0845,-5.4304,0;3.7346,-4.8943,0;2.965,-10.9437,0;4.3046,-9.4516,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;3.3739,-6.5915,0;2.7527,-4.6795,0;2.6545,-9.9877,0;3.3226,-9.2368,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.6828,-7.5426,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.6757,-9.7826,0;-1.7333,-2.0149,0;3.0137,-8.2857,0;4.661,-7.7506,0;.8121,1.5913,0;4.0983,-11.6244,0;5.1041,-10.5123,0;-.7955,2.9469,0;2.0611,-6.7585,0;4.5341,-5.955,0;1.5952,-5.3279,0;4.0703,-4.5238,0;2.631,-11.3158,0;4.6402,-9.0811,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.5198,-9.3075,0;1.3422,-10.1552,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.5246,-8.1818,0;

Duplicates CHEMBL5199428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199428.sdf

Formula	C₂₄H₂₁N₇O₂
MW	439.48
InChIKey	BENMZDAJCRYRCC-AWUDZLTHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.9811
PSA	137.88
MR	126.604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.16804
PM7_Total_Energy_ev	-5122.59614
PM7_Electronic_Energy_ev	-48160.11501
PM7_Dipole_Debye	5.35011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	394.79
PM7_COSMO_Volue_cubic_ang	515.81
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	3.381269531843745
OPENEYE_Name	4-[2-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-~{N}-(2-aminophenyl)benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CCn3c4c(cn3)c(nc(n4)N)c5ccco5
Canonical_SMILES	Nc1nc(c2ccco2)c2c(n1)n(CCc1ccc(cc1)C(=O)Nc1ccccc1N)nc2
InChI	1/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)/f/h28H,26H2
InChI_3D	1S/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)
AuxInfo	1/1/N:1,2,3,8,9,10,6,7,4,5,23,24,12,11,15,14,13,16,17,19,18,20,22,21,29,30,25,31,26,27,28,32,33/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;s2;s3;;d3;s11;s4d5;s6d7;d8;d9s16;d13;d10s18;s13;;s14;s15;s23;d11;s18d21;d20s21;s20s24s25;s16;s21;s17s22;d22;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s29;s29;s30;s30;s31;/rC:3.9438,-11.1488,0;4.6151,-10.4076,0;-.5015,2.5424,0;2.3951,-6.3864,0;4.0452,-5.8504,0;2.0845,-5.4304,0;3.7346,-4.8943,0;2.965,-10.9437,0;4.3046,-9.4516,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;3.3739,-6.5915,0;2.7527,-4.6795,0;2.6545,-9.9877,0;3.3226,-9.2368,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.6828,-7.5426,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.6757,-9.7826,0;-1.7333,-2.0149,0;3.0137,-8.2857,0;4.661,-7.7506,0;.8121,1.5913,0;4.0983,-11.6244,0;5.1041,-10.5123,0;-.7955,2.9469,0;2.0611,-6.7585,0;4.5341,-5.955,0;1.5952,-5.3279,0;4.0703,-4.5238,0;2.631,-11.3158,0;4.6402,-9.0811,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.5198,-9.3075,0;1.3422,-10.1552,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.5246,-8.1818,0;
Duplicates	CHEMBL5199428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199428.sdf