CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199487_p0_t1 (2542459)

Formula C₂₀H₂₅N₆O

MW 365.46

InChIKey KDMZZYWXGOGWFK-UAOKOIKANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.2673

PSA 78.35

MR 114.001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.37103

PM7_Total_Energy_ev -4197.70502

PM7_Electronic_Energy_ev -33225.9138

PM7_Dipole_Debye 13.94603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 400.76

PM7_COSMO_Volue_cubic_ang 447.71

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -7.4935

PM7_Electronigativity_ev 7.4935

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 8.113356776477387

OPENEYE_Name 3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)propanamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3c4cccnc4n[nH]3

Canonical_SMILES O=C(Nc1[nH]nc2c1cccn2)CC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)/p+1/fC20H25N6O/h22,24-25H/q+1

InChI_3D 1S/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)/p+1

AuxInfo 1/1/N:1,2,3,4,6,7,5,19,8,20,16,17,14,15,18,10,9,13,11,12,21,25,22,23,26,24,27/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;s9;d9;;;;s14;s15;s10;s13;s19;d8s11;d11;s12s22;s14s15s18;s12s13;s16s17s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s25;s26;/rC:2.874,10.6143,0;2.2576,9.8269,0;3.865,10.4798,0;;.868,.5079,0;2.6359,8.8956,0;4.2433,9.5486,0;0,-1.0058,0;1.736,0,0;3.6307,8.7517,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;3.767,6.1113,0;5.3743,6.7642,0;4.1453,5.1801,0;5.7526,5.833,0;4.007,7.8252,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.3834,6.8987,0;3.0029,1.262,0;5.1399,5.0363,0;4.6501,.7268,0;2.6859,11.0775,0;1.7624,9.8962,0;4.1715,10.8749,0;-.4337,.2487,0;.868,1.0079,0;2.3276,8.5019,0;4.7388,9.4814,0;-.4327,-1.2564,0;3.4325,6.4828,0;3.3433,5.8459,0;5.8631,6.8695,0;5.355,7.2638,0;3.6562,5.0761,0;4.1618,4.6803,0;6.0893,5.4633,0;6.1756,6.0996,0;3.5438,7.637,0;4.4703,8.0134,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;3.7858,-.5036,0;2.6683,1.6336,0;5.5823,4.8033,0;

Duplicates CHEMBL5199487_p0_t1;CHEMBL5199487_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t1.sdf

Formula	C₂₀H₂₅N₆O
MW	365.46
InChIKey	KDMZZYWXGOGWFK-UAOKOIKANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.2673
PSA	78.35
MR	114.001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.37103
PM7_Total_Energy_ev	-4197.70502
PM7_Electronic_Energy_ev	-33225.9138
PM7_Dipole_Debye	13.94603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	400.76
PM7_COSMO_Volue_cubic_ang	447.71
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-7.4935
PM7_Electronigativity_ev	7.4935
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	8.113356776477387
OPENEYE_Name	3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)propanamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3c4cccnc4n[nH]3
Canonical_SMILES	O=C(Nc1[nH]nc2c1cccn2)CC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)/p+1/fC20H25N6O/h22,24-25H/q+1
InChI_3D	1S/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)/p+1
AuxInfo	1/1/N:1,2,3,4,6,7,5,19,8,20,16,17,14,15,18,10,9,13,11,12,21,25,22,23,26,24,27/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;s9;d9;;;;s14;s15;s10;s13;s19;d8s11;d11;s12s22;s14s15s18;s12s13;s16s17s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s25;s26;/rC:2.874,10.6143,0;2.2576,9.8269,0;3.865,10.4798,0;;.868,.5079,0;2.6359,8.8956,0;4.2433,9.5486,0;0,-1.0058,0;1.736,0,0;3.6307,8.7517,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;3.767,6.1113,0;5.3743,6.7642,0;4.1453,5.1801,0;5.7526,5.833,0;4.007,7.8252,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.3834,6.8987,0;3.0029,1.262,0;5.1399,5.0363,0;4.6501,.7268,0;2.6859,11.0775,0;1.7624,9.8962,0;4.1715,10.8749,0;-.4337,.2487,0;.868,1.0079,0;2.3276,8.5019,0;4.7388,9.4814,0;-.4327,-1.2564,0;3.4325,6.4828,0;3.3433,5.8459,0;5.8631,6.8695,0;5.355,7.2638,0;3.6562,5.0761,0;4.1618,4.6803,0;6.0893,5.4633,0;6.1756,6.0996,0;3.5438,7.637,0;4.4703,8.0134,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;3.7858,-.5036,0;2.6683,1.6336,0;5.5823,4.8033,0;
Duplicates	CHEMBL5199487_p0_t1;CHEMBL5199487_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t1.sdf