CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111665_p7 (12731)

Formula C₂₀H₂₅Cl₂N₄

MW 392.35

InChIKey ZFHZGWQWYGSYFW-NXAPNKLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.53

logP 5.296

PSA 35.2

MR 113.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.52571

PM7_Total_Energy_ev -4065.39189

PM7_Electronic_Energy_ev -34680.38181

PM7_Dipole_Debye 7.64456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -5.033

PM7_COSMO_Area_square_ang 402.12

PM7_COSMO_Volue_cubic_ang 469.45

PM7_Electron_Affinity_ev 5.033

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -8.5175

PM7_Electronigativity_ev 8.5175

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 10.41007407805998

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

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

Canonical_SMILES CCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CC

InChI 1/C20H24Cl2N4/c1-5-7-10-26(6-2)17-11-13(3)23-19-18(24-25(4)20(17)19)15-9-8-14(21)12-16(15)22/h8-9,11-12H,5-7,10H2,1-4H3/p+1/fC20H25Cl2N4/h23H/q+1

InChI_3D 1S/C20H24Cl2N4/c1-5-7-10-26(6-2)17-11-13(3)23-19-18(24-25(4)20(17)19)15-9-8-14(21)12-16(15)22/h8-9,11-12H,5-7,10H2,1-4H3/p+1

AuxInfo 1/1/N:14,15,13,16,17,19,18,2,1,20,3,4,12,9,5,10,8,11,6,7,25,26,21,22,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s15;s18;s6d12;d11;s7s16s22;s8s19s20;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;/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;-2.5961,4.2579,0;1.234,3.6239,0;3.0028,1.262,0;-1.7301,3.7579,0;-.8641,3.2579,0;1.734,2.7579,0;.002,2.7579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;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;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;1.667,3.8739,0;.801,3.3739,0;.984,4.0569,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.9801,3.3249,0;-1.4801,4.1909,0;-1.1141,2.8249,0;-.6141,3.6909,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;

Duplicates CHEMBL111665_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111665_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111665_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111665_p7.sdf

Formula	C₂₀H₂₅Cl₂N₄
MW	392.35
InChIKey	ZFHZGWQWYGSYFW-NXAPNKLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.53
logP	5.296
PSA	35.2
MR	113.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.52571
PM7_Total_Energy_ev	-4065.39189
PM7_Electronic_Energy_ev	-34680.38181
PM7_Dipole_Debye	7.64456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-5.033
PM7_COSMO_Area_square_ang	402.12
PM7_COSMO_Volue_cubic_ang	469.45
PM7_Electron_Affinity_ev	5.033
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-8.5175
PM7_Electronigativity_ev	8.5175
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	10.41007407805998
OPENEYE_Name	~{N}-butyl-3-(2,4-dichlorophenyl)-~{N}-ethyl-1,5-dimethyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CC)CCCC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CC
InChI	1/C20H24Cl2N4/c1-5-7-10-26(6-2)17-11-13(3)23-19-18(24-25(4)20(17)19)15-9-8-14(21)12-16(15)22/h8-9,11-12H,5-7,10H2,1-4H3/p+1/fC20H25Cl2N4/h23H/q+1
InChI_3D	1S/C20H24Cl2N4/c1-5-7-10-26(6-2)17-11-13(3)23-19-18(24-25(4)20(17)19)15-9-8-14(21)12-16(15)22/h8-9,11-12H,5-7,10H2,1-4H3/p+1
AuxInfo	1/1/N:14,15,13,16,17,19,18,2,1,20,3,4,12,9,5,10,8,11,6,7,25,26,21,22,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s15;s18;s6d12;d11;s7s16s22;s8s19s20;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;/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;-2.5961,4.2579,0;1.234,3.6239,0;3.0028,1.262,0;-1.7301,3.7579,0;-.8641,3.2579,0;1.734,2.7579,0;.002,2.7579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;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;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;1.667,3.8739,0;.801,3.3739,0;.984,4.0569,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.9801,3.3249,0;-1.4801,4.1909,0;-1.1141,2.8249,0;-.6141,3.6909,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;
Duplicates	CHEMBL111665_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111665_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111665_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111665_p7.sdf