CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191221_p0_t1 (2533518)

Formula C₁₉H₂₁Cl₂N₆O

MW 420.32

InChIKey SIKKESBUGBWVRF-TUSOQJMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.619

PSA 94.57

MR 113.686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.86774

PM7_Total_Energy_ev -4554.09352

PM7_Electronic_Energy_ev -37254.31994

PM7_Dipole_Debye 33.1906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.083

PM7_LUMO_Energy_ev -4.013

PM7_COSMO_Area_square_ang 393.13

PM7_COSMO_Volue_cubic_ang 459.02

PM7_Electron_Affinity_ev 4.013

PM7_Ionization_Energy_ev 11.083

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -7.548

PM7_Electronigativity_ev 7.548

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 8.058317397454031

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC5(CC4)COCC5[NH3+])n[nH]2

Canonical_SMILES [NH3+][C@@H]1COCC21CCN(CC2)c1cnc2c(n1)n[nH]c2c1cccc(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)/p+1/fC19H21Cl2N6O/h22,25H/q+1

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)/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,12,13,14,15,4,16,17,5,7,18,11,8,9,6,10,19,27,28,25,20,21,23,22,24,26/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5d6;s6;s4;;;s12;s13;;;s16;s12s13s17s18;d4s6;s10d11;d10;s9s22;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;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;-1.5028,.8638,0;-3.1766,1.6162,0;-4.0967,1.2066,0;;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;-4.5297,1.4566,0;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;

Duplicates CHEMBL5191221_p0_t1;CHEMBL5191221_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t1.sdf

Formula	C₁₉H₂₁Cl₂N₆O
MW	420.32
InChIKey	SIKKESBUGBWVRF-TUSOQJMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.619
PSA	94.57
MR	113.686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.86774
PM7_Total_Energy_ev	-4554.09352
PM7_Electronic_Energy_ev	-37254.31994
PM7_Dipole_Debye	33.1906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.083
PM7_LUMO_Energy_ev	-4.013
PM7_COSMO_Area_square_ang	393.13
PM7_COSMO_Volue_cubic_ang	459.02
PM7_Electron_Affinity_ev	4.013
PM7_Ionization_Energy_ev	11.083
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-7.548
PM7_Electronigativity_ev	7.548
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	8.058317397454031
OPENEYE_Name	[(4~{S})-8-[3-(2,3-dichlorophenyl)-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC5(CC4)COCC5[NH3+])n[nH]2
Canonical_SMILES	[NH3+][C@@H]1COCC21CCN(CC2)c1cnc2c(n1)n[nH]c2c1cccc(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)/p+1/fC19H21Cl2N6O/h22,25H/q+1
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)/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,12,13,14,15,4,16,17,5,7,18,11,8,9,6,10,19,27,28,25,20,21,23,22,24,26/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5d6;s6;s4;;;s12;s13;;;s16;s12s13s17s18;d4s6;s10d11;d10;s9s22;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;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;-1.5028,.8638,0;-3.1766,1.6162,0;-4.0967,1.2066,0;;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;-4.5297,1.4566,0;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;
Duplicates	CHEMBL5191221_p0_t1;CHEMBL5191221_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191221_p0_t1.sdf