CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191338_p0 (2533651)

Formula C₂₅H₂₉N₅O₃

MW 447.54

InChIKey AYMIOSAGFUFSMC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.5255

PSA 88.29

MR 130.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.58881

PM7_Total_Energy_ev -5276.52648

PM7_Electronic_Energy_ev -46309.56654

PM7_Dipole_Debye 4.34027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 462.92

PM7_COSMO_Volue_cubic_ang 548.26

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.5937958815028903

OPENEYE_Name 4-[[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]methyl]morpholine

SMILES c1cc2c(cc1CN3CCOCC3)[nH]c(n2)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)CN2CCOCC2)cc(c1)OC

InChI 1/C25H29N5O3/c1-31-20-11-17(12-21(15-20)32-2)3-5-19-14-24(29-28-19)25-26-22-6-4-18(13-23(22)27-25)16-30-7-9-33-10-8-30/h4,6,11-15H,3,5,7-10,16H2,1-2H3,(H,26,27)(H,28,29)/f/h27-28H

InChI_3D 1S/C25H29N5O3/c1-31-20-11-17(12-21(15-20)32-2)3-5-19-14-24(29-28-19)25-26-22-6-4-18(13-23(22)27-25)16-30-7-9-33-10-8-30/h4,6,11-15H,3,5,7-10,16H2,1-2H3,(H,26,27)(H,28,29)

AuxInfo 1/1/N:21,22,23,1,25,2,17,18,19,20,4,5,3,7,6,24,9,8,15,12,13,10,11,14,16,26,28,29,27,30,32,33,31/E:(1,2)(7,8)(9,10)(11,12)(20,21)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;s2;s3d10;s4d6;d5s6;s7;d7;s14;;;s17;s18;;;s9;s8;s15s23;s10d16;d14;s11s16;s15s27;s17s18s24;s19s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:;.868,-.4979,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;0,1.0058,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-2.5981,1.4957,0;-1.735,3.0008,0;-3.4701,1.9958,0;-2.607,3.5008,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;-.8675,1.5033,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-1.735,2.0008,0;-3.4789,3.0009,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-2.2748,1.1143,0;-2.918,1.1114,0;-1.5649,3.471,0;-1.2425,2.9144,0;-3.6388,1.5251,0;-3.9631,2.0792,0;-2.928,3.8842,0;-2.2859,3.8842,0;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;-1.1162,1.0695,0;-.6187,1.937,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;

Duplicates CHEMBL5191338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p0.sdf

Formula	C₂₅H₂₉N₅O₃
MW	447.54
InChIKey	AYMIOSAGFUFSMC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.5255
PSA	88.29
MR	130.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.58881
PM7_Total_Energy_ev	-5276.52648
PM7_Electronic_Energy_ev	-46309.56654
PM7_Dipole_Debye	4.34027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	462.92
PM7_COSMO_Volue_cubic_ang	548.26
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.5937958815028903
OPENEYE_Name	4-[[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]methyl]morpholine
SMILES	c1cc2c(cc1CN3CCOCC3)[nH]c(n2)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)CN2CCOCC2)cc(c1)OC
InChI	1/C25H29N5O3/c1-31-20-11-17(12-21(15-20)32-2)3-5-19-14-24(29-28-19)25-26-22-6-4-18(13-23(22)27-25)16-30-7-9-33-10-8-30/h4,6,11-15H,3,5,7-10,16H2,1-2H3,(H,26,27)(H,28,29)/f/h27-28H
InChI_3D	1S/C25H29N5O3/c1-31-20-11-17(12-21(15-20)32-2)3-5-19-14-24(29-28-19)25-26-22-6-4-18(13-23(22)27-25)16-30-7-9-33-10-8-30/h4,6,11-15H,3,5,7-10,16H2,1-2H3,(H,26,27)(H,28,29)
AuxInfo	1/1/N:21,22,23,1,25,2,17,18,19,20,4,5,3,7,6,24,9,8,15,12,13,10,11,14,16,26,28,29,27,30,32,33,31/E:(1,2)(7,8)(9,10)(11,12)(20,21)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;s2;s3d10;s4d6;d5s6;s7;d7;s14;;;s17;s18;;;s9;s8;s15s23;s10d16;d14;s11s16;s15s27;s17s18s24;s19s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:;.868,-.4979,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;0,1.0058,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-2.5981,1.4957,0;-1.735,3.0008,0;-3.4701,1.9958,0;-2.607,3.5008,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;-.8675,1.5033,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-1.735,2.0008,0;-3.4789,3.0009,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-2.2748,1.1143,0;-2.918,1.1114,0;-1.5649,3.471,0;-1.2425,2.9144,0;-3.6388,1.5251,0;-3.9631,2.0792,0;-2.928,3.8842,0;-2.2859,3.8842,0;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;-1.1162,1.0695,0;-.6187,1.937,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;
Duplicates	CHEMBL5191338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p0.sdf