CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187962_p0 (2529900)

Formula C₂₁H₂₇N₇

MW 377.49

InChIKey UHUOYDBIQUHSIP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.2671

PSA 72.97

MR 122.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.82108

PM7_Total_Energy_ev -4245.56657

PM7_Electronic_Energy_ev -36591.38351

PM7_Dipole_Debye 4.70042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.984

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 403.24

PM7_COSMO_Volue_cubic_ang 454.44

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 7.984

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 2.608323867547845

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

SMILES c1cc(ncc1c2c3c(ccc(n3)N4CCCCC4)[nH]n2)N5CCNC(C5)C

Canonical_SMILES C[C@H]1NCCN(C1)c1ccc(cn1)c1n[nH]c2c1nc(cc2)N1CCCCC1

InChI 1/C21H27N7/c1-15-14-28(12-9-22-15)18-7-5-16(13-23-18)20-21-17(25-26-20)6-8-19(24-21)27-10-3-2-4-11-27/h5-8,13,15,22H,2-4,9-12,14H2,1H3,(H,25,26)/f/h25H

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

AuxInfo 1/1/N:21,12,13,14,1,2,3,4,17,15,16,18,5,19,20,6,8,10,11,9,7,26,22,23,25,24,28,27/E:(3,4)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;;s2d7;s6s7;s3;s4;;s12;s12;s13;s14;;s17;;s19;s20;s5d10;s7d11;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;/rC:3.9806,-2.4789,0;.868,.5079,0;4.2938,-3.4286,0;;2.3312,-3.0174,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;2.6938,-1.3184,0;3.6222,-4.1766,0;0,-1.0058,0;-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;5.2297,-6.2817,0;4.9149,-5.3272,0;3.2674,-5.8705,0;3.5822,-6.825,0;3.522,-8.574,0;2.6375,-3.9748,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;4.5648,-7.0353,0;3.9353,-5.1263,0;-.8653,-1.507,0;4.3147,-2.1068,0;.868,1.0079,0;4.7831,-3.5312,0;-.4337,.2487,0;1.8423,-2.9127,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3989,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;5.6697,-6.0442,0;5.5407,-6.6732,0;4.9293,-4.8274,0;5.4097,-5.255,0;2.8267,-6.1067,0;2.9586,-5.4772,0;3.0872,-6.8958,0;4.0217,-8.5912,0;3.0222,-8.5568,0;3.5047,-9.0737,0;2.8483,.7865,0;4.7214,-7.5102,0;

Duplicates CHEMBL5187962_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187962_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187962_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187962_p0.sdf

Formula	C₂₁H₂₇N₇
MW	377.49
InChIKey	UHUOYDBIQUHSIP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.2671
PSA	72.97
MR	122.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.82108
PM7_Total_Energy_ev	-4245.56657
PM7_Electronic_Energy_ev	-36591.38351
PM7_Dipole_Debye	4.70042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.984
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	403.24
PM7_COSMO_Volue_cubic_ang	454.44
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	7.984
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	2.608323867547845
OPENEYE_Name	3-[6-[(1~{R},3~{R})-3-methylpiperazin-1-yl]-3-pyridyl]-5-(1-piperidyl)-1~{H}-pyrazolo[4,3-b]pyridine
SMILES	c1cc(ncc1c2c3c(ccc(n3)N4CCCCC4)[nH]n2)N5CCNC(C5)C
Canonical_SMILES	C[C@H]1NCCN(C1)c1ccc(cn1)c1n[nH]c2c1nc(cc2)N1CCCCC1
InChI	1/C21H27N7/c1-15-14-28(12-9-22-15)18-7-5-16(13-23-18)20-21-17(25-26-20)6-8-19(24-21)27-10-3-2-4-11-27/h5-8,13,15,22H,2-4,9-12,14H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H27N7/c1-15-14-28(12-9-22-15)18-7-5-16(13-23-18)20-21-17(25-26-20)6-8-19(24-21)27-10-3-2-4-11-27/h5-8,13,15,22H,2-4,9-12,14H2,1H3,(H,25,26)/t15-/m1/s1
AuxInfo	1/1/N:21,12,13,14,1,2,3,4,17,15,16,18,5,19,20,6,8,10,11,9,7,26,22,23,25,24,28,27/E:(3,4)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;;s2d7;s6s7;s3;s4;;s12;s12;s13;s14;;s17;;s19;s20;s5d10;s7d11;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;/rC:3.9806,-2.4789,0;.868,.5079,0;4.2938,-3.4286,0;;2.3312,-3.0174,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;2.6938,-1.3184,0;3.6222,-4.1766,0;0,-1.0058,0;-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;5.2297,-6.2817,0;4.9149,-5.3272,0;3.2674,-5.8705,0;3.5822,-6.825,0;3.522,-8.574,0;2.6375,-3.9748,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;4.5648,-7.0353,0;3.9353,-5.1263,0;-.8653,-1.507,0;4.3147,-2.1068,0;.868,1.0079,0;4.7831,-3.5312,0;-.4337,.2487,0;1.8423,-2.9127,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3989,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;5.6697,-6.0442,0;5.5407,-6.6732,0;4.9293,-4.8274,0;5.4097,-5.255,0;2.8267,-6.1067,0;2.9586,-5.4772,0;3.0872,-6.8958,0;4.0217,-8.5912,0;3.0222,-8.5568,0;3.5047,-9.0737,0;2.8483,.7865,0;4.7214,-7.5102,0;
Duplicates	CHEMBL5187962_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187962_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187962_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187962_p0.sdf