CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191221_p0_t0 (2533517)

Formula C₁₉H₂₀Cl₂N₆O

MW 419.31

InChIKey SIKKESBUGBWVRF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.0361

PSA 92.95

MR 112.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.27804

PM7_Total_Energy_ev -4547.77569

PM7_Electronic_Energy_ev -37027.33405

PM7_Dipole_Debye 4.05653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 391.04

PM7_COSMO_Volue_cubic_ang 459.89

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.3417989075203254

OPENEYE_Name (4~{S})-8-[3-(2,3-dichlorophenyl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC5(CC4)COCC5N)[nH]n2

Canonical_SMILES N[C@@H]1COCC21CCN(CC2)c1cnc2c(n1)[nH]nc2c1cccc(c1Cl)Cl

InChI 1/C19H20Cl2N6O/c20-12-3-1-2-11(15(12)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/f/h26H

InChI_3D 1S/C19H20Cl2N6O/c20-12-3-1-2-11(15(12)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,12,13,14,15,4,16,17,5,7,18,11,8,9,6,10,19,27,28,25,20,22,21,23,24,26/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5s6;s6;d4;;;s12;s13;;;s16;s12s13s17s18;s4d6;d9;d10s11;s10s21;s11s14s15;s18;s16s17;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s25;s25;/rC:-6.4328,-.8196,0;-5.6895,-.1505,0;-6.2306,-1.799,0;-1.5029,-.8724,0;-4.7345,-.464,0;-3.0063,-.0044,0;-5.2755,-2.1124,0;-4.5226,-1.4465,0;-3.9913,.2051,0;-2.5028,.8677,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;2.0197,-.0049,0;-2.5086,-.8783,0;-4.0967,1.2066,0;-1.5028,.8638,0;-3.1766,1.6162,0;;3.3126,2.4166,0;3.575,-.5016,0;-5.0734,-3.0918,0;-3.5725,-1.7584,0;-6.9078,-.6636,0;-5.7927,.3388,0;-6.6037,-2.1319,0;-1.2516,-1.3047,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;-3.0726,2.1053,0;3.0167,2.8197,0;3.8096,2.4714,0;

Duplicates CHEMBL5191221_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t0.sdf

Formula	C₁₉H₂₀Cl₂N₆O
MW	419.31
InChIKey	SIKKESBUGBWVRF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.0361
PSA	92.95
MR	112.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.27804
PM7_Total_Energy_ev	-4547.77569
PM7_Electronic_Energy_ev	-37027.33405
PM7_Dipole_Debye	4.05653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	391.04
PM7_COSMO_Volue_cubic_ang	459.89
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.3417989075203254
OPENEYE_Name	(4~{S})-8-[3-(2,3-dichlorophenyl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC5(CC4)COCC5N)[nH]n2
Canonical_SMILES	N[C@@H]1COCC21CCN(CC2)c1cnc2c(n1)[nH]nc2c1cccc(c1Cl)Cl
InChI	1/C19H20Cl2N6O/c20-12-3-1-2-11(15(12)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/f/h26H
InChI_3D	1S/C19H20Cl2N6O/c20-12-3-1-2-11(15(12)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,12,13,14,15,4,16,17,5,7,18,11,8,9,6,10,19,27,28,25,20,22,21,23,24,26/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5s6;s6;d4;;;s12;s13;;;s16;s12s13s17s18;s4d6;d9;d10s11;s10s21;s11s14s15;s18;s16s17;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s25;s25;/rC:-6.4328,-.8196,0;-5.6895,-.1505,0;-6.2306,-1.799,0;-1.5029,-.8724,0;-4.7345,-.464,0;-3.0063,-.0044,0;-5.2755,-2.1124,0;-4.5226,-1.4465,0;-3.9913,.2051,0;-2.5028,.8677,0;-1,-.0014,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;2.0197,-.0049,0;-2.5086,-.8783,0;-4.0967,1.2066,0;-1.5028,.8638,0;-3.1766,1.6162,0;;3.3126,2.4166,0;3.575,-.5016,0;-5.0734,-3.0918,0;-3.5725,-1.7584,0;-6.9078,-.6636,0;-5.7927,.3388,0;-6.6037,-2.1319,0;-1.2516,-1.3047,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;-3.0726,2.1053,0;3.0167,2.8197,0;3.8096,2.4714,0;
Duplicates	CHEMBL5191221_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t0.sdf