CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191338_p7 (2533652)

Formula C₂₅H₃₀N₅O₃

MW 448.54

InChIKey AYMIOSAGFUFSMC-SPQZDPMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.7397

PSA 89.49

MR 131.858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.54758

PM7_Total_Energy_ev -5283.84442

PM7_Electronic_Energy_ev -46597.7785

PM7_Dipole_Debye 24.37499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 470.45

PM7_COSMO_Volue_cubic_ang 552.9

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 6.229

PM7_Global_Hardness_ev 3.1145

PM7_Global_Softness_ev 0.321078824851501

PM7_Chemical_Potential_ev -7.1055

PM7_Electronigativity_ev 7.1055

PM7_Back_Donation_Energy_ev -0.778625

PM7_Electrophilicity_ev 8.105334764809761

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

SMILES c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)C[NH+]2CCOCC2)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)/p+1/fC25H30N5O3/h27-28,30H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;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;-2.3856,2.3739,0;-3.0805,4.2603,0;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;-3.3686,2.0408,0;-3.8635,2.4516,0;-1.3112,3.3918,0;-1.4214,2.7582,0;-4.1506,3.2315,0;-4.0434,3.8646,0;-2.0909,4.5838,0;-1.5987,4.1716,0;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;-2.5543,1.9032,0;

Duplicates CHEMBL5191338_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p7.sdf

Formula	C₂₅H₃₀N₅O₃
MW	448.54
InChIKey	AYMIOSAGFUFSMC-SPQZDPMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.7397
PSA	89.49
MR	131.858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.54758
PM7_Total_Energy_ev	-5283.84442
PM7_Electronic_Energy_ev	-46597.7785
PM7_Dipole_Debye	24.37499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	470.45
PM7_COSMO_Volue_cubic_ang	552.9
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	6.229
PM7_Global_Hardness_ev	3.1145
PM7_Global_Softness_ev	0.321078824851501
PM7_Chemical_Potential_ev	-7.1055
PM7_Electronigativity_ev	7.1055
PM7_Back_Donation_Energy_ev	-0.778625
PM7_Electrophilicity_ev	8.105334764809761
OPENEYE_Name	4-[[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]methyl]morpholin-4-ium
SMILES	c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)C[NH+]2CCOCC2)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)/p+1/fC25H30N5O3/h27-28,30H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;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;-2.3856,2.3739,0;-3.0805,4.2603,0;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;-3.3686,2.0408,0;-3.8635,2.4516,0;-1.3112,3.3918,0;-1.4214,2.7582,0;-4.1506,3.2315,0;-4.0434,3.8646,0;-2.0909,4.5838,0;-1.5987,4.1716,0;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;-2.5543,1.9032,0;
Duplicates	CHEMBL5191338_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191338_p7.sdf