CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112336_p7 (13510)

Formula C₂₂H₂₉Cl₂N₄O

MW 436.4

InChIKey WGTOQDCUQGARDR-KFOCXBKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 5.3126

PSA 44.43

MR 124.241

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.67467

PM7_Total_Energy_ev -4659.96157

PM7_Electronic_Energy_ev -41384.15321

PM7_Dipole_Debye 6.16802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -5.025

PM7_COSMO_Area_square_ang 454.16

PM7_COSMO_Volue_cubic_ang 527.36

PM7_Electron_Affinity_ev 5.025

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -8.5545

PM7_Electronigativity_ev 8.5545

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 10.366832447938801

OPENEYE_Name 3-(2,4-dichlorophenyl)-~{N}-(2-methoxyethyl)-1,5-dimethyl-~{N}-pentyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCCC)CCOC)n(n2)C)Cl)Cl

Canonical_SMILES CCCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CCOC

InChI 1/C22H28Cl2N4O/c1-5-6-7-10-28(11-12-29-4)19-13-15(2)25-21-20(26-27(3)22(19)21)17-9-8-16(23)14-18(17)24/h8-9,13-14H,5-7,10-12H2,1-4H3/p+1/fC22H29Cl2N4O/h25H/q+1

InChI_3D 1S/C22H28Cl2N4O/c1-5-6-7-10-28(11-12-29-4)19-13-15(2)25-21-20(26-27(3)22(19)21)17-9-8-16(23)14-18(17)24/h8-9,13-14H,5-7,10-12H2,1-4H3/p+1

AuxInfo 1/1/N:14,13,15,16,17,18,19,2,1,20,21,22,3,4,12,9,5,10,8,11,6,7,28,29,23,24,25,26,27/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;s19;;s21;s6d12;d11;s7s15s24;s8s20s21;s16s22;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;-.266,6.222,0;3.0028,1.262,0;-2.5961,4.2579,0;.234,5.356,0;.734,4.49,0;1.234,3.6239,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;.167,6.472,0;-.699,5.972,0;-.516,6.655,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.199,5.106,0;.667,5.606,0;.301,4.24,0;1.167,4.74,0;.801,3.3739,0;1.667,3.8739,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;

Duplicates CHEMBL112336_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112336_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112336_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112336_p7.sdf

Formula	C₂₂H₂₉Cl₂N₄O
MW	436.4
InChIKey	WGTOQDCUQGARDR-KFOCXBKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	5.3126
PSA	44.43
MR	124.241
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.67467
PM7_Total_Energy_ev	-4659.96157
PM7_Electronic_Energy_ev	-41384.15321
PM7_Dipole_Debye	6.16802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-5.025
PM7_COSMO_Area_square_ang	454.16
PM7_COSMO_Volue_cubic_ang	527.36
PM7_Electron_Affinity_ev	5.025
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-8.5545
PM7_Electronigativity_ev	8.5545
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	10.366832447938801
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-(2-methoxyethyl)-1,5-dimethyl-~{N}-pentyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCCC)CCOC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CCOC
InChI	1/C22H28Cl2N4O/c1-5-6-7-10-28(11-12-29-4)19-13-15(2)25-21-20(26-27(3)22(19)21)17-9-8-16(23)14-18(17)24/h8-9,13-14H,5-7,10-12H2,1-4H3/p+1/fC22H29Cl2N4O/h25H/q+1
InChI_3D	1S/C22H28Cl2N4O/c1-5-6-7-10-28(11-12-29-4)19-13-15(2)25-21-20(26-27(3)22(19)21)17-9-8-16(23)14-18(17)24/h8-9,13-14H,5-7,10-12H2,1-4H3/p+1
AuxInfo	1/1/N:14,13,15,16,17,18,19,2,1,20,21,22,3,4,12,9,5,10,8,11,6,7,28,29,23,24,25,26,27/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;s19;;s21;s6d12;d11;s7s15s24;s8s20s21;s16s22;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;-.266,6.222,0;3.0028,1.262,0;-2.5961,4.2579,0;.234,5.356,0;.734,4.49,0;1.234,3.6239,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;.167,6.472,0;-.699,5.972,0;-.516,6.655,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.199,5.106,0;.667,5.606,0;.301,4.24,0;1.167,4.74,0;.801,3.3739,0;1.667,3.8739,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;
Duplicates	CHEMBL112336_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112336_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112336_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112336_p7.sdf