CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183454 (98265)

Formula C₁₉H₁₅N₅

MW 313.36

InChIKey IJSXOCJZASWSCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.5747

PSA 46.84

MR 96.892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.32793

PM7_Total_Energy_ev -3464.78386

PM7_Electronic_Energy_ev -26313.06233

PM7_Dipole_Debye 2.93643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 325.51

PM7_COSMO_Volue_cubic_ang 362.2

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.886504318871159

OPENEYE_Name 4-indolin-1-yl-1-phenyl-pyrazolo[5,4-d]pyrimidine

SMILES c1ccc(cc1)n2c3c(cn2)c(ncn3)N4c5ccccc5CC4

Canonical_SMILES c1ccc(cc1)n1ncc2c1ncnc2N1CCc2c1cccc2

InChI 1/C19H15N5/c1-2-7-15(8-3-1)24-19-16(12-22-24)18(20-13-21-19)23-11-10-14-6-4-5-9-17(14)23/h1-9,12-13H,10-11H2

InChI_3D 1S/C19H15N5/c1-2-7-15(8-3-1)24-19-16(12-22-24)18(20-13-21-19)23-11-10-14-6-4-5-9-17(14)23/h1-9,12-13H,10-11H2

AuxInfo 1/0/N:1,3,4,2,5,6,7,8,9,18,19,10,11,13,14,12,15,17,16,22,21,20,24,23/E:(2,3)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;s10;d6;d7s8;d9s13;d12;s12;s13;s18;d10;d11s16;s11d17;s14s16s20;s15s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;/rC:7.0729,5.8763,0;;6.0787,5.9836,0;7.4824,4.9639,0;0,1.0058,0;.868,-.4978,0;5.4879,5.1704,0;6.8916,4.1506,0;.868,1.5138,0;4.8001,1.891,0;2.645,3.9758,0;3.9853,2.4828,0;1.736,-.0012,0;5.8913,4.2498,0;1.736,1.0058,0;4.2965,3.4406,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;5.6148,2.4828,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;7.3668,6.2808,0;-.4327,-.2506,0;5.8759,6.4407,0;7.9797,4.9124,0;-.4337,1.2545,0;.8677,-.9978,0;4.9908,5.2241,0;7.0963,3.6945,0;.868,2.0138,0;4.8001,1.391,0;2.311,4.3478,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;

Duplicates ChEBI183454

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183454.sdf

Formula	C₁₉H₁₅N₅
MW	313.36
InChIKey	IJSXOCJZASWSCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.5747
PSA	46.84
MR	96.892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.32793
PM7_Total_Energy_ev	-3464.78386
PM7_Electronic_Energy_ev	-26313.06233
PM7_Dipole_Debye	2.93643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	325.51
PM7_COSMO_Volue_cubic_ang	362.2
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.886504318871159
OPENEYE_Name	4-indolin-1-yl-1-phenyl-pyrazolo[5,4-d]pyrimidine
SMILES	c1ccc(cc1)n2c3c(cn2)c(ncn3)N4c5ccccc5CC4
Canonical_SMILES	c1ccc(cc1)n1ncc2c1ncnc2N1CCc2c1cccc2
InChI	1/C19H15N5/c1-2-7-15(8-3-1)24-19-16(12-22-24)18(20-13-21-19)23-11-10-14-6-4-5-9-17(14)23/h1-9,12-13H,10-11H2
InChI_3D	1S/C19H15N5/c1-2-7-15(8-3-1)24-19-16(12-22-24)18(20-13-21-19)23-11-10-14-6-4-5-9-17(14)23/h1-9,12-13H,10-11H2
AuxInfo	1/0/N:1,3,4,2,5,6,7,8,9,18,19,10,11,13,14,12,15,17,16,22,21,20,24,23/E:(2,3)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;s10;d6;d7s8;d9s13;d12;s12;s13;s18;d10;d11s16;s11d17;s14s16s20;s15s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;/rC:7.0729,5.8763,0;;6.0787,5.9836,0;7.4824,4.9639,0;0,1.0058,0;.868,-.4978,0;5.4879,5.1704,0;6.8916,4.1506,0;.868,1.5138,0;4.8001,1.891,0;2.645,3.9758,0;3.9853,2.4828,0;1.736,-.0012,0;5.8913,4.2498,0;1.736,1.0058,0;4.2965,3.4406,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;5.6148,2.4828,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;7.3668,6.2808,0;-.4327,-.2506,0;5.8759,6.4407,0;7.9797,4.9124,0;-.4337,1.2545,0;.8677,-.9978,0;4.9908,5.2241,0;7.0963,3.6945,0;.868,2.0138,0;4.8001,1.391,0;2.311,4.3478,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;
Duplicates	ChEBI183454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183454.sdf