CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192885_p0_t1 (2535333)

Formula C₂₀H₂₃Cl₂N₆

MW 418.35

InChIKey AKZKUGUQZMUCJC-WFPOREHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 3.7727

PSA 85.34

MR 117.408

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.782

PM7_Total_Energy_ev -4409.45948

PM7_Electronic_Energy_ev -37021.50199

PM7_Dipole_Debye 33.55744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.015

PM7_LUMO_Energy_ev -3.584

PM7_COSMO_Area_square_ang 399.91

PM7_COSMO_Volue_cubic_ang 469.43

PM7_Electron_Affinity_ev 3.584

PM7_Ionization_Energy_ev 11.015

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -7.2995

PM7_Electronigativity_ev 7.2995

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 7.170327042120845

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC5(CCCC5[NH3+])CC4)n[nH]2

Canonical_SMILES Clc1cccc(c1Cl)c1[nH]nc2c1ncc(n2)N1CCC2(CC1)CCC[C@H]2[NH3+]

InChI 1/C20H22Cl2N6/c21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,25,26,27)/p+1/fC20H23Cl2N6/h23,26H/q+1

InChI_3D 1S/C20H22Cl2N6/c21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,25,26,27)/p+1/t14-/m1/s1

AuxInfo 1/1/N:1,12,2,3,13,14,15,16,17,18,4,5,7,19,11,8,9,6,10,20,27,28,26,21,22,24,23,25/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNN+ClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5d6;s6;s4;;s12;s12;;;s15;s16;s13;s14s15s16s19;d4s6;s10d11;d10;s9s23;s11s17s18;s19;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;s26;s26;s26;/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;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;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;-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;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;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;2.1746,1.0622,0;-4.5297,1.4566,0;2.8548,2.6177,0;3.5137,2.8744,0;3.7704,2.2155,0;

Duplicates CHEMBL5192885_p0_t1;CHEMBL5192885_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192885_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192885_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192885_p0_t1.sdf

Formula	C₂₀H₂₃Cl₂N₆
MW	418.35
InChIKey	AKZKUGUQZMUCJC-WFPOREHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	3.7727
PSA	85.34
MR	117.408
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.782
PM7_Total_Energy_ev	-4409.45948
PM7_Electronic_Energy_ev	-37021.50199
PM7_Dipole_Debye	33.55744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.015
PM7_LUMO_Energy_ev	-3.584
PM7_COSMO_Area_square_ang	399.91
PM7_COSMO_Volue_cubic_ang	469.43
PM7_Electron_Affinity_ev	3.584
PM7_Ionization_Energy_ev	11.015
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-7.2995
PM7_Electronigativity_ev	7.2995
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	7.170327042120845
OPENEYE_Name	[(4~{R})-8-[3-(2,3-dichlorophenyl)-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c3c(nc(cn3)N4CCC5(CCCC5[NH3+])CC4)n[nH]2
Canonical_SMILES	Clc1cccc(c1Cl)c1[nH]nc2c1ncc(n2)N1CCC2(CC1)CCC[C@H]2[NH3+]
InChI	1/C20H22Cl2N6/c21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,25,26,27)/p+1/fC20H23Cl2N6/h23,26H/q+1
InChI_3D	1S/C20H22Cl2N6/c21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,25,26,27)/p+1/t14-/m1/s1
AuxInfo	1/1/N:1,12,2,3,13,14,15,16,17,18,4,5,7,19,11,8,9,6,10,20,27,28,26,21,22,24,23,25/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNN+ClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d3;d5s7;s5d6;s6;s4;;s12;s12;;;s15;s16;s13;s14s15s16s19;d4s6;s10d11;d10;s9s23;s11s17s18;s19;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;s26;s26;s26;/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;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;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;-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;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;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;2.1746,1.0622,0;-4.5297,1.4566,0;2.8548,2.6177,0;3.5137,2.8744,0;3.7704,2.2155,0;
Duplicates	CHEMBL5192885_p0_t1;CHEMBL5192885_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192885_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192885_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192885_p0_t1.sdf