CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199374_p0 (2542335)

Formula C₂₅H₃₀N₆O₂

MW 446.55

InChIKey QHCGPJPIPKDWAT-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.5101

PSA 82.3

MR 137.179

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.37334

PM7_Total_Energy_ev -5180.88278

PM7_Electronic_Energy_ev -46075.02

PM7_Dipole_Debye 2.92878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.915

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 466.51

PM7_COSMO_Volue_cubic_ang 549.18

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 7.915

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.183400052260256

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

SMILES c1cc(cc2c1nc([nH]2)c3cc([nH]n3)CCc4cc(cc(c4)OC)OC)N5CCN(CC5)C

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)N2CCN(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)/f/h27-28H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8676,2.5033,0;-1.7306,.9984,0;-1.7395,3.0033,0;-2.6025,1.4984,0;-3.4788,3.0008,0;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;-.3751,2.417,0;-.6975,2.9735,0;-2.0506,.6141,0;-1.4074,.6169,0;-1.4185,3.3866,0;-2.0606,3.3866,0;-3.0955,1.5819,0;-2.7713,1.0277,0;-3.23,3.4345,0;-3.7275,2.567,0;-3.9125,3.2495,0;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;

Duplicates CHEMBL5199374_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p0.sdf

Formula	C₂₅H₃₀N₆O₂
MW	446.55
InChIKey	QHCGPJPIPKDWAT-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.5101
PSA	82.3
MR	137.179
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.37334
PM7_Total_Energy_ev	-5180.88278
PM7_Electronic_Energy_ev	-46075.02
PM7_Dipole_Debye	2.92878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.915
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	466.51
PM7_COSMO_Volue_cubic_ang	549.18
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	7.915
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.183400052260256
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)c3cc([nH]n3)CCc4cc(cc(c4)OC)OC)N5CCN(CC5)C
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)N2CCN(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)/f/h27-28H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8676,2.5033,0;-1.7306,.9984,0;-1.7395,3.0033,0;-2.6025,1.4984,0;-3.4788,3.0008,0;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;-.3751,2.417,0;-.6975,2.9735,0;-2.0506,.6141,0;-1.4074,.6169,0;-1.4185,3.3866,0;-2.0606,3.3866,0;-3.0955,1.5819,0;-2.7713,1.0277,0;-3.23,3.4345,0;-3.7275,2.567,0;-3.9125,3.2495,0;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;
Duplicates	CHEMBL5199374_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199374_p0.sdf