CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112264_p0 (13427)

Formula C₂₅H₃₆N₄

MW 392.59

InChIKey WQZQFZUDDHOKTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.85

logP 6.2755

PSA 33.95

MR 127.139

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.82241

PM7_Total_Energy_ev -4301.07514

PM7_Electronic_Energy_ev -41432.79805

PM7_Dipole_Debye 5.51654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 455.92

PM7_COSMO_Volue_cubic_ang 531.78

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.383434107794988

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

SMILES c1c(cc(c(c1C)c2c3c(c(cc(n3)C)N(CCCC)CCCC)n(n2)C)C)C

Canonical_SMILES CCCCN(c1cc(C)nc2c1n(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

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

AuxInfo 1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2956,-3.4267,0;2.647,-3.9676,0;;3.0028,-2.2695,0;3.6308,-4.1737,0;3.9866,-2.4756,0;2.328,-3.0144,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;3.944,-5.1234,0;4.6547,-1.7315,0;1.3492,-2.8093,0;-.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;4.785,-3.5292,0;2.3146,-4.3411,0;-.4337,.2487,0;3.4691,-5.28,0;4.4188,-4.9669,0;4.1005,-5.5983,0;4.2826,-1.3975,0;5.0267,-2.0655,0;4.9887,-1.3594,0;1.2467,-3.2987,0;1.4518,-2.32,0;.8598,-2.7068,0;-.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;

Duplicates CHEMBL112264_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p0.sdf

Formula	C₂₅H₃₆N₄
MW	392.59
InChIKey	WQZQFZUDDHOKTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.85
logP	6.2755
PSA	33.95
MR	127.139
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.82241
PM7_Total_Energy_ev	-4301.07514
PM7_Electronic_Energy_ev	-41432.79805
PM7_Dipole_Debye	5.51654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	455.92
PM7_COSMO_Volue_cubic_ang	531.78
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.383434107794988
OPENEYE_Name	~{N},~{N}-dibutyl-1,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[4,5-b]pyridin-7-amine
SMILES	c1c(cc(c(c1C)c2c3c(c(cc(n3)C)N(CCCC)CCCC)n(n2)C)C)C
Canonical_SMILES	CCCCN(c1cc(C)nc2c1n(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
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
AuxInfo	1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2956,-3.4267,0;2.647,-3.9676,0;;3.0028,-2.2695,0;3.6308,-4.1737,0;3.9866,-2.4756,0;2.328,-3.0144,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;3.944,-5.1234,0;4.6547,-1.7315,0;1.3492,-2.8093,0;-.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;4.785,-3.5292,0;2.3146,-4.3411,0;-.4337,.2487,0;3.4691,-5.28,0;4.4188,-4.9669,0;4.1005,-5.5983,0;4.2826,-1.3975,0;5.0267,-2.0655,0;4.9887,-1.3594,0;1.2467,-3.2987,0;1.4518,-2.32,0;.8598,-2.7068,0;-.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;
Duplicates	CHEMBL112264_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112264_p0.sdf