CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199374_p7 (2542336)

Formula C₂₅H₃₁N₆O₂

MW 447.56

InChIKey QHCGPJPIPKDWAT-CTUYMADVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.7243

PSA 83.5

MR 138.142

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.40118

PM7_Total_Energy_ev -5187.96691

PM7_Electronic_Energy_ev -46409.80245

PM7_Dipole_Debye 37.19389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 471.69

PM7_COSMO_Volue_cubic_ang 554.74

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 5.952

PM7_Global_Hardness_ev 2.976

PM7_Global_Softness_ev 0.33602150537634407

PM7_Chemical_Potential_ev -6.98

PM7_Electronigativity_ev 6.98

PM7_Back_Donation_Energy_ev -0.744

PM7_Electrophilicity_ev 8.185551075268817

OPENEYE_Name 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazole

SMILES c1cc(cc2c1nc([nH]2)c3cc([nH]n3)CCc4cc(cc(c4)OC)OC)N5CC[NH+](CC5)C

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)N2CC[NH+](CC2)C)cc(c1)OC

InChI 1/C25H30N6O2/c1-30-8-10-31(11-9-30)19-6-7-22-23(15-19)27-25(26-22)24-14-18(28-29-24)5-4-17-12-20(32-2)16-21(13-17)33-3/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,26,27)(H,28,29)/p+1/fC25H31N6O2/h27-28,30H/q+1

InChI_3D 1S/C25H30N6O2/c1-30-8-10-31(11-9-30)19-6-7-22-23(15-19)27-25(26-22)24-14-18(28-29-24)5-4-17-12-20(32-2)16-21(13-17)33-3/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,26,27)(H,28,29)/p+1

AuxInfo 1/1/N:21,22,23,24,25,2,1,19,20,17,18,3,4,7,5,6,8,15,11,12,13,9,10,14,16,26,28,29,27,31,30,32,33/E:(2,3)(8,9)(10,11)(12,13)(20,21)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1;s5d9;s2d5;s3d6;d4s6;s7;d7;s14;;;s17;s18;;;;s8;s15s24;s9d16;d14;s10s16;s15s27;s11s17s18;s19s20s21;s12s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s31;/rC:.868,-.4979,0;;8.1434,-2.761,0;9.1675,-1.3604,0;.868,1.5137,0;9.8685,-2.9475,0;4.8711,-.3085,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;-4.3332,2.1911,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-.8675,1.5033,0;-2.6113,2.5033,0;8.84,-4.3476,0;10.8972,-1.5448,0;.8677,-.9979,0;-.4327,-.2506,0;7.686,-2.963,0;9.2198,-.8631,0;.868,2.0137,0;10.2712,-3.2438,0;4.7158,-.7837,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;-2.7828,2.973,0;

Duplicates CHEMBL5199374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p7.sdf

Formula	C₂₅H₃₁N₆O₂
MW	447.56
InChIKey	QHCGPJPIPKDWAT-CTUYMADVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.7243
PSA	83.5
MR	138.142
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.40118
PM7_Total_Energy_ev	-5187.96691
PM7_Electronic_Energy_ev	-46409.80245
PM7_Dipole_Debye	37.19389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	471.69
PM7_COSMO_Volue_cubic_ang	554.74
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	5.952
PM7_Global_Hardness_ev	2.976
PM7_Global_Softness_ev	0.33602150537634407
PM7_Chemical_Potential_ev	-6.98
PM7_Electronigativity_ev	6.98
PM7_Back_Donation_Energy_ev	-0.744
PM7_Electrophilicity_ev	8.185551075268817
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)c3cc([nH]n3)CCc4cc(cc(c4)OC)OC)N5CC[NH+](CC5)C
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)N2CC[NH+](CC2)C)cc(c1)OC
InChI	1/C25H30N6O2/c1-30-8-10-31(11-9-30)19-6-7-22-23(15-19)27-25(26-22)24-14-18(28-29-24)5-4-17-12-20(32-2)16-21(13-17)33-3/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,26,27)(H,28,29)/p+1/fC25H31N6O2/h27-28,30H/q+1
InChI_3D	1S/C25H30N6O2/c1-30-8-10-31(11-9-30)19-6-7-22-23(15-19)27-25(26-22)24-14-18(28-29-24)5-4-17-12-20(32-2)16-21(13-17)33-3/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,26,27)(H,28,29)/p+1
AuxInfo	1/1/N:21,22,23,24,25,2,1,19,20,17,18,3,4,7,5,6,8,15,11,12,13,9,10,14,16,26,28,29,27,31,30,32,33/E:(2,3)(8,9)(10,11)(12,13)(20,21)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1;s5d9;s2d5;s3d6;d4s6;s7;d7;s14;;;s17;s18;;;;s8;s15s24;s9d16;d14;s10s16;s15s27;s11s17s18;s19s20s21;s12s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s31;/rC:.868,-.4979,0;;8.1434,-2.761,0;9.1675,-1.3604,0;.868,1.5137,0;9.8685,-2.9475,0;4.8711,-.3085,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;-4.3332,2.1911,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-.8675,1.5033,0;-2.6113,2.5033,0;8.84,-4.3476,0;10.8972,-1.5448,0;.8677,-.9979,0;-.4327,-.2506,0;7.686,-2.963,0;9.2198,-.8631,0;.868,2.0137,0;10.2712,-3.2438,0;4.7158,-.7837,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;-2.7828,2.973,0;
Duplicates	CHEMBL5199374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p7.sdf