CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199942_p7 (2542937)

Formula C₂₁H₂₈N₇

MW 378.5

InChIKey JNUDAPQWPZBKLD-PXJVYRLLNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.4813

PSA 77.55

MR 123.697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.13094

PM7_Total_Energy_ev -4252.63956

PM7_Electronic_Energy_ev -36587.39926

PM7_Dipole_Debye 28.42458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 407.69

PM7_COSMO_Volue_cubic_ang 460.61

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 6.047

PM7_Global_Hardness_ev 3.0235

PM7_Global_Softness_ev 0.330742516950554

PM7_Chemical_Potential_ev -6.7155

PM7_Electronigativity_ev 6.7155

PM7_Back_Donation_Energy_ev -0.755875

PM7_Electrophilicity_ev 7.457903133785348

OPENEYE_Name 3-[6-[(1~{R},3~{R})-3-methylpiperazin-4-ium-1-yl]-3-pyridyl]-5-(1-piperidyl)-1~{H}-pyrazolo[3,4-c]pyridine

SMILES c1cc(ncc1c2c3cc(ncc3[nH]n2)N4CCCCC4)N5CC[NH2+]C(C5)C

Canonical_SMILES C[C@H]1[NH2+]CCN(C1)c1ccc(cn1)c1n[nH]c2c1cc(nc2)N1CCCCC1

InChI 1/C21H27N7/c1-15-14-28(10-7-22-15)19-6-5-16(12-23-19)21-17-11-20(24-13-18(17)25-26-21)27-8-3-2-4-9-27/h5-6,11-13,15,22H,2-4,7-10,14H2,1H3,(H,25,26)/p+1/fC21H28N7/h22,25H/q+1

InChI_3D 1S/C21H27N7/c1-15-14-28(10-7-22-15)19-6-5-16(12-23-19)21-17-11-20(24-13-18(17)25-26-21)27-8-3-2-4-9-27/h5-6,11-13,15,22H,2-4,7-10,14H2,1H3,(H,25,26)/p+1/t15-/m1/s1

AuxInfo 1/1/N:21,12,13,14,1,2,17,15,16,18,3,4,5,19,20,7,6,8,10,11,9,26,22,23,25,24,28,27/E:(3,4)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s6s7;s2;s3;;s12;s12;s13;s14;;s17;;s19;s20;s4d10;s5d11;d9;s8s24;s17s20;s10s18s19;s11s15s16;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s25;s26;s26;/rC:4.2125,2.1846,0;4.5257,3.1344,0;.868,.5079,0;2.5631,2.7233,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;2.6938,.311,0;3.8542,3.8824,0;;-2.6115,1.4976,0;-1.7483,2.0026,0;-2.6114,.4976,0;-.8763,1.5026,0;-1.7395,-.0025,0;5.4619,5.9874,0;5.1471,5.0329,0;3.4996,5.5763,0;3.8144,6.5308,0;2.082,6.7787,0;2.8695,3.6806,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.7971,6.7411,0;4.1675,4.832,0;-.8675,.4975,0;4.5465,1.8126,0;5.0151,3.2369,0;.868,1.0079,0;2.0742,2.6187,0;.8677,-2.0037,0;-3.1037,1.4098,0;-2.7843,1.9668,0;-2.0716,2.3841,0;-1.4284,2.3869,0;-2.7815,.0274,0;-3.1039,.5839,0;-.7076,1.9733,0;-.3833,1.4191,0;-1.4185,-.3858,0;-2.0605,-.3858,0;5.9019,5.7499,0;5.773,6.3789,0;5.1614,4.5331,0;5.6418,4.9607,0;3.0589,5.8126,0;3.1907,5.1831,0;3.7972,7.0305,0;2.1529,7.2737,0;2.0112,6.2838,0;1.5871,6.8495,0;2.8483,-1.7939,0;5.2228,7.0033,0;4.611,7.2051,0;

Duplicates CHEMBL5199942_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.sdf

Formula	C₂₁H₂₈N₇
MW	378.5
InChIKey	JNUDAPQWPZBKLD-PXJVYRLLNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.4813
PSA	77.55
MR	123.697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.13094
PM7_Total_Energy_ev	-4252.63956
PM7_Electronic_Energy_ev	-36587.39926
PM7_Dipole_Debye	28.42458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	407.69
PM7_COSMO_Volue_cubic_ang	460.61
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	6.047
PM7_Global_Hardness_ev	3.0235
PM7_Global_Softness_ev	0.330742516950554
PM7_Chemical_Potential_ev	-6.7155
PM7_Electronigativity_ev	6.7155
PM7_Back_Donation_Energy_ev	-0.755875
PM7_Electrophilicity_ev	7.457903133785348
OPENEYE_Name	3-[6-[(1~{R},3~{R})-3-methylpiperazin-4-ium-1-yl]-3-pyridyl]-5-(1-piperidyl)-1~{H}-pyrazolo[3,4-c]pyridine
SMILES	c1cc(ncc1c2c3cc(ncc3[nH]n2)N4CCCCC4)N5CC[NH2+]C(C5)C
Canonical_SMILES	C[C@H]1[NH2+]CCN(C1)c1ccc(cn1)c1n[nH]c2c1cc(nc2)N1CCCCC1
InChI	1/C21H27N7/c1-15-14-28(10-7-22-15)19-6-5-16(12-23-19)21-17-11-20(24-13-18(17)25-26-21)27-8-3-2-4-9-27/h5-6,11-13,15,22H,2-4,7-10,14H2,1H3,(H,25,26)/p+1/fC21H28N7/h22,25H/q+1
InChI_3D	1S/C21H27N7/c1-15-14-28(10-7-22-15)19-6-5-16(12-23-19)21-17-11-20(24-13-18(17)25-26-21)27-8-3-2-4-9-27/h5-6,11-13,15,22H,2-4,7-10,14H2,1H3,(H,25,26)/p+1/t15-/m1/s1
AuxInfo	1/1/N:21,12,13,14,1,2,17,15,16,18,3,4,5,19,20,7,6,8,10,11,9,26,22,23,25,24,28,27/E:(3,4)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s6s7;s2;s3;;s12;s12;s13;s14;;s17;;s19;s20;s4d10;s5d11;d9;s8s24;s17s20;s10s18s19;s11s15s16;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s25;s26;s26;/rC:4.2125,2.1846,0;4.5257,3.1344,0;.868,.5079,0;2.5631,2.7233,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;2.6938,.311,0;3.8542,3.8824,0;;-2.6115,1.4976,0;-1.7483,2.0026,0;-2.6114,.4976,0;-.8763,1.5026,0;-1.7395,-.0025,0;5.4619,5.9874,0;5.1471,5.0329,0;3.4996,5.5763,0;3.8144,6.5308,0;2.082,6.7787,0;2.8695,3.6806,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.7971,6.7411,0;4.1675,4.832,0;-.8675,.4975,0;4.5465,1.8126,0;5.0151,3.2369,0;.868,1.0079,0;2.0742,2.6187,0;.8677,-2.0037,0;-3.1037,1.4098,0;-2.7843,1.9668,0;-2.0716,2.3841,0;-1.4284,2.3869,0;-2.7815,.0274,0;-3.1039,.5839,0;-.7076,1.9733,0;-.3833,1.4191,0;-1.4185,-.3858,0;-2.0605,-.3858,0;5.9019,5.7499,0;5.773,6.3789,0;5.1614,4.5331,0;5.6418,4.9607,0;3.0589,5.8126,0;3.1907,5.1831,0;3.7972,7.0305,0;2.1529,7.2737,0;2.0112,6.2838,0;1.5871,6.8495,0;2.8483,-1.7939,0;5.2228,7.0033,0;4.611,7.2051,0;
Duplicates	CHEMBL5199942_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.sdf