CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112264_p7 (13428)

Formula C₂₅H₃₇N₄

MW 393.59

InChIKey WQZQFZUDDHOKTK-GLEDSZQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

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 7.18

logP 5.6946

PSA 35.2

MR 128.034

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.3626

PM7_Total_Energy_ev -4308.76633

PM7_Electronic_Energy_ev -41962.40483

PM7_Dipole_Debye 4.50521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.753

PM7_LUMO_Energy_ev -4.82

PM7_COSMO_Area_square_ang 456.89

PM7_COSMO_Volue_cubic_ang 536.44

PM7_Electron_Affinity_ev 4.82

PM7_Ionization_Energy_ev 11.753

PM7_Energy_Gap_ev 6.933

PM7_Global_Hardness_ev 3.4665

PM7_Global_Softness_ev 0.28847540747151307

PM7_Chemical_Potential_ev -8.2865

PM7_Electronigativity_ev 8.2865

PM7_Back_Donation_Energy_ev -0.866625

PM7_Electrophilicity_ev 9.90423802827059

OPENEYE_Name ~{N},~{N}-dibutyl-1,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[4,5-b]pyridin-4-ium-7-amine

SMILES c1c(cc(c(c1C)c2c3c(c(cc([nH+]3)C)N(CCCC)CCCC)n(n2)C)C)C

Canonical_SMILES CCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1c(C)cc(cc1C)C)CCCC

InChI 1/C25H36N4/c1-8-10-12-29(13-11-9-2)21-16-20(6)26-24-23(27-28(7)25(21)24)22-18(4)14-17(3)15-19(22)5/h14-16H,8-13H2,1-7H3/p+1/fC25H37N4/h26H/q+1

InChI_3D 1S/C25H36N4/c1-8-10-12-29(13-11-9-2)21-16-20(6)26-24-23(27-28(7)25(21)24)22-18(4)14-17(3)15-19(22)5/h14-16H,8-13H2,1-7H3/p+1

AuxInfo 1/1/N:17,18,13,14,15,16,19,20,21,22,23,24,25,1,2,3,5,6,7,12,10,4,11,8,9,26,27,28,29/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d4;d2s4;;d8;d3s9;s4s8;s3;s5;s6;s7;s12;;;;s17;s18;s20;s21;s22;s23;s8d12;d11;s9s19s27;s10s24s25;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:4.5274,-4.14,0;2.8787,-4.6809,0;;3.2345,-2.9828,0;3.8625,-4.887,0;4.2183,-3.1889,0;2.5597,-3.7277,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.1757,-5.8367,0;4.8864,-2.4448,0;1.5809,-3.5227,0;-.8653,-1.507,0;4.3321,4.2579,0;-2.5961,4.2579,0;3.0028,1.262,0;3.4661,3.7579,0;-1.7301,3.7579,0;2.6001,3.2579,0;-.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;5.0167,-4.2425,0;2.5463,-5.0544,0;-.4337,.2487,0;3.7008,-5.9933,0;4.6505,-5.6802,0;4.3323,-6.3116,0;4.5143,-2.1108,0;5.2584,-2.7788,0;5.2204,-2.0727,0;1.4784,-4.012,0;1.6835,-3.0333,0;1.0916,-3.4201,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;4.5821,3.8249,0;4.0821,4.6909,0;4.7651,4.5079,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;3.2161,4.1909,0;3.7161,3.3249,0;-1.9801,3.3249,0;-1.4801,4.1909,0;2.3501,3.6909,0;2.8501,2.8249,0;-1.1141,2.8249,0;-.6141,3.6909,0;1.484,3.1909,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;

Duplicates CHEMBL112264_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p7.sdf

Formula	C₂₅H₃₇N₄
MW	393.59
InChIKey	WQZQFZUDDHOKTK-GLEDSZQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
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	7.18
logP	5.6946
PSA	35.2
MR	128.034
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.3626
PM7_Total_Energy_ev	-4308.76633
PM7_Electronic_Energy_ev	-41962.40483
PM7_Dipole_Debye	4.50521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.753
PM7_LUMO_Energy_ev	-4.82
PM7_COSMO_Area_square_ang	456.89
PM7_COSMO_Volue_cubic_ang	536.44
PM7_Electron_Affinity_ev	4.82
PM7_Ionization_Energy_ev	11.753
PM7_Energy_Gap_ev	6.933
PM7_Global_Hardness_ev	3.4665
PM7_Global_Softness_ev	0.28847540747151307
PM7_Chemical_Potential_ev	-8.2865
PM7_Electronigativity_ev	8.2865
PM7_Back_Donation_Energy_ev	-0.866625
PM7_Electrophilicity_ev	9.90423802827059
OPENEYE_Name	~{N},~{N}-dibutyl-1,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1c(cc(c(c1C)c2c3c(c(cc([nH+]3)C)N(CCCC)CCCC)n(n2)C)C)C
Canonical_SMILES	CCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1c(C)cc(cc1C)C)CCCC
InChI	1/C25H36N4/c1-8-10-12-29(13-11-9-2)21-16-20(6)26-24-23(27-28(7)25(21)24)22-18(4)14-17(3)15-19(22)5/h14-16H,8-13H2,1-7H3/p+1/fC25H37N4/h26H/q+1
InChI_3D	1S/C25H36N4/c1-8-10-12-29(13-11-9-2)21-16-20(6)26-24-23(27-28(7)25(21)24)22-18(4)14-17(3)15-19(22)5/h14-16H,8-13H2,1-7H3/p+1
AuxInfo	1/1/N:17,18,13,14,15,16,19,20,21,22,23,24,25,1,2,3,5,6,7,12,10,4,11,8,9,26,27,28,29/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d4;d2s4;;d8;d3s9;s4s8;s3;s5;s6;s7;s12;;;;s17;s18;s20;s21;s22;s23;s8d12;d11;s9s19s27;s10s24s25;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:4.5274,-4.14,0;2.8787,-4.6809,0;;3.2345,-2.9828,0;3.8625,-4.887,0;4.2183,-3.1889,0;2.5597,-3.7277,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.1757,-5.8367,0;4.8864,-2.4448,0;1.5809,-3.5227,0;-.8653,-1.507,0;4.3321,4.2579,0;-2.5961,4.2579,0;3.0028,1.262,0;3.4661,3.7579,0;-1.7301,3.7579,0;2.6001,3.2579,0;-.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;5.0167,-4.2425,0;2.5463,-5.0544,0;-.4337,.2487,0;3.7008,-5.9933,0;4.6505,-5.6802,0;4.3323,-6.3116,0;4.5143,-2.1108,0;5.2584,-2.7788,0;5.2204,-2.0727,0;1.4784,-4.012,0;1.6835,-3.0333,0;1.0916,-3.4201,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;4.5821,3.8249,0;4.0821,4.6909,0;4.7651,4.5079,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;3.2161,4.1909,0;3.7161,3.3249,0;-1.9801,3.3249,0;-1.4801,4.1909,0;2.3501,3.6909,0;2.8501,2.8249,0;-1.1141,2.8249,0;-.6141,3.6909,0;1.484,3.1909,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;
Duplicates	CHEMBL112264_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p7.sdf