CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193470_s0_p7_t0 (2535968)

Formula C₁₅H₁₉N₄O₄

MW 319.34

InChIKey CAYNZKFJKXKVII-TXRIZJPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.1784

PSA 107.53

MR 91.3491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.99262

PM7_Total_Energy_ev -3986.0775

PM7_Electronic_Energy_ev -29572.05098

PM7_Dipole_Debye 12.95954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -7.895

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 361.11

PM7_Electron_Affinity_ev 7.895

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 3.782

PM7_Global_Hardness_ev 1.891

PM7_Global_Softness_ev 0.5288207297726071

PM7_Chemical_Potential_ev -9.786

PM7_Electronigativity_ev 9.786

PM7_Back_Donation_Energy_ev -0.47275

PM7_Electrophilicity_ev 25.32146906398731

OPENEYE_Name (5~{S})-3-amino-5-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one

SMILES c1c(cc(c(c1OC)OC)OC)C2C(=O)NC3=C(C2)[C+](N=N3)N

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@@H]1CC2=C(NC1=O)N=N[C@H]2N

InChI 1/C15H16N4O4/c1-21-10-4-7(5-11(22-2)12(10)23-3)8-6-9-13(16)18-19-14(9)17-15(8)20/h4-5,8H,6,16H2,1-3H3/p+1/fC15H17N4O4/h17H/q+1

InChI_3D 1S/C15H18N4O4/c1-21-10-4-7(5-11(22-2)12(10)23-3)8-6-9-13(16)18-19-14(9)17-15(8)20/h4-5,8,13H,6,16H2,1-3H3,(H,17,20)/t8-,13+/m0/s1

AuxInfo 1/5/N:13,14,15,1,2,11,3,12,7,4,5,6,10,8,9,19,17,18,16,20,21,22,23/E:(1,2)(4,5)(10,11)(21,22)/F:m/E:m/CRV:13+1,20-1/rA:40cCCCCCCCCCC+CCCCCNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;s7;s7;s3s9s11;;;;s8;s8s9;s10d16;s10;d9;s4s13;s5s14;s6s15;s1;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;/rC:-2.0603,-.2428,0;-2.3649,1.4653,0;-1.7228,.6986,0;-3.0499,-.4193,0;-3.3545,1.2888,0;-3.702,.3456,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;-2.7408,-2.1235,0;-3.6535,2.9948,0;-5.0267,-.7703,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;-3.3873,-1.3606,0;-3.9965,2.0555,0;-4.6865,.1701,0;-1.7376,-.6247,0;-2.1941,1.9352,0;.5459,1.8961,0;1.1901,1.8961,0;-.1728,1.475,0;-2.3593,-1.8002,0;-3.1222,-2.4468,0;-2.4175,-2.505,0;-3.1839,2.8233,0;-4.1232,3.1663,0;-3.482,3.4645,0;-4.5565,-.9404,0;-5.4968,-.6002,0;-5.1968,-1.2405,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL5193470_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193470_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193470_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193470_s0_p7_t0.sdf

Formula	C₁₅H₁₉N₄O₄
MW	319.34
InChIKey	CAYNZKFJKXKVII-TXRIZJPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.1784
PSA	107.53
MR	91.3491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.99262
PM7_Total_Energy_ev	-3986.0775
PM7_Electronic_Energy_ev	-29572.05098
PM7_Dipole_Debye	12.95954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-7.895
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	361.11
PM7_Electron_Affinity_ev	7.895
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	3.782
PM7_Global_Hardness_ev	1.891
PM7_Global_Softness_ev	0.5288207297726071
PM7_Chemical_Potential_ev	-9.786
PM7_Electronigativity_ev	9.786
PM7_Back_Donation_Energy_ev	-0.47275
PM7_Electrophilicity_ev	25.32146906398731
OPENEYE_Name	(5~{S})-3-amino-5-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one
SMILES	c1c(cc(c(c1OC)OC)OC)C2C(=O)NC3=C(C2)[C+](N=N3)N
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@@H]1CC2=C(NC1=O)N=N[C@H]2N
InChI	1/C15H16N4O4/c1-21-10-4-7(5-11(22-2)12(10)23-3)8-6-9-13(16)18-19-14(9)17-15(8)20/h4-5,8H,6,16H2,1-3H3/p+1/fC15H17N4O4/h17H/q+1
InChI_3D	1S/C15H18N4O4/c1-21-10-4-7(5-11(22-2)12(10)23-3)8-6-9-13(16)18-19-14(9)17-15(8)20/h4-5,8,13H,6,16H2,1-3H3,(H,17,20)/t8-,13+/m0/s1
AuxInfo	1/5/N:13,14,15,1,2,11,3,12,7,4,5,6,10,8,9,19,17,18,16,20,21,22,23/E:(1,2)(4,5)(10,11)(21,22)/F:m/E:m/CRV:13+1,20-1/rA:40cCCCCCCCCCC+CCCCCNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;s7;s7;s3s9s11;;;;s8;s8s9;s10d16;s10;d9;s4s13;s5s14;s6s15;s1;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;/rC:-2.0603,-.2428,0;-2.3649,1.4653,0;-1.7228,.6986,0;-3.0499,-.4193,0;-3.3545,1.2888,0;-3.702,.3456,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;-2.7408,-2.1235,0;-3.6535,2.9948,0;-5.0267,-.7703,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;-3.3873,-1.3606,0;-3.9965,2.0555,0;-4.6865,.1701,0;-1.7376,-.6247,0;-2.1941,1.9352,0;.5459,1.8961,0;1.1901,1.8961,0;-.1728,1.475,0;-2.3593,-1.8002,0;-3.1222,-2.4468,0;-2.4175,-2.505,0;-3.1839,2.8233,0;-4.1232,3.1663,0;-3.482,3.4645,0;-4.5565,-.9404,0;-5.4968,-.6002,0;-5.1968,-1.2405,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL5193470_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193470_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193470_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193470_s0_p7_t0.sdf