CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194148_p7 (2536723)

Formula C₁₉H₂₁N₆O

MW 349.41

InChIKey KQNOROJGCNCXGL-VESAGOFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.2718

PSA 85.01

MR 110.281

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.14231

PM7_Total_Energy_ev -4022.17362

PM7_Electronic_Energy_ev -32120.97605

PM7_Dipole_Debye 9.45105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 363.75

PM7_COSMO_Volue_cubic_ang 409.73

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 7.8950755113477165

OPENEYE_Name 4-[4-(1~{H}-benzimidazol-2-ylmethyl)piperazin-4-ium-1-yl]-1,3-dihydrobenzimidazol-2-one

SMILES c1ccc2c(c1)nc([nH]2)C[NH+]3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)c(ccc2)N1CC[NH+](CC1)Cc1nc2c([nH]1)cccc2

InChI 1/C19H20N6O/c26-19-22-15-6-3-7-16(18(15)23-19)25-10-8-24(9-11-25)12-17-20-13-4-1-2-5-14(13)21-17/h1-7H,8-12H2,(H,20,21)(H2,22,23,26)/p+1/fC19H21N6O/h20,22-24H/q+1

InChI_3D 1S/C19H20N6O/c26-19-22-15-6-3-7-16(18(15)23-19)25-10-8-24(9-11-25)12-17-20-13-4-1-2-5-14(13)21-17/h1-7H,8-12H2,(H,20,21)(H2,22,23,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,18,15,16,19,8,9,10,11,13,12,14,20,21,22,23,25,24,26/E:(1,2)(4,5)(8,9)(10,11)(13,14)(20,21)/F:2,1,3,5,4,6,7,17,18,15,16,19,9,8,10,11,13,12,14,21,20,22,23,25,24,26/E:(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;;;;;s15;s16;s13;s8d13;s9s13;s10s14;s12s14;s11s15s16;s17s18s19;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s25;/rC:;0,1.0058,0;10.0476,-1.7407,0;.868,-.4979,0;.868,1.5137,0;9.8774,-2.7319,0;9.2779,-1.0932,0;1.736,-.0013,0;1.736,1.0058,0;8.93,-3.0691,0;8.3381,-1.4369,0;8.1593,-2.4208,0;3.2858,.5022,0;7.5469,-3.9308,0;6.6339,-1.1355,0;7.7515,.1913,0;5.8652,-.488,0;6.9828,.8388,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;8.5513,-4.0023,0;7.3045,-2.9533,0;7.5733,-.7926,0;6.0358,.5024,0;6.9031,-4.6961,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5171,-1.569,0;.8677,-.9979,0;.868,2.0137,0;10.26,-3.0538,0;9.3647,-.6008,0;6.8839,-1.5685,0;6.2506,-1.4565,0;8.0027,.6237,0;8.2207,.0186,0;5.6152,-.921,0;5.395,-.3179,0;6.7352,1.2733,0;7.367,1.1588,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;8.8157,-4.4266,0;6.8412,-2.7653,0;5.9508,.9951,0;

Duplicates CHEMBL5194148_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p7.sdf

Formula	C₁₉H₂₁N₆O
MW	349.41
InChIKey	KQNOROJGCNCXGL-VESAGOFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.2718
PSA	85.01
MR	110.281
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.14231
PM7_Total_Energy_ev	-4022.17362
PM7_Electronic_Energy_ev	-32120.97605
PM7_Dipole_Debye	9.45105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	363.75
PM7_COSMO_Volue_cubic_ang	409.73
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	7.8950755113477165
OPENEYE_Name	4-[4-(1~{H}-benzimidazol-2-ylmethyl)piperazin-4-ium-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILES	c1ccc2c(c1)nc([nH]2)C[NH+]3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)c(ccc2)N1CC[NH+](CC1)Cc1nc2c([nH]1)cccc2
InChI	1/C19H20N6O/c26-19-22-15-6-3-7-16(18(15)23-19)25-10-8-24(9-11-25)12-17-20-13-4-1-2-5-14(13)21-17/h1-7H,8-12H2,(H,20,21)(H2,22,23,26)/p+1/fC19H21N6O/h20,22-24H/q+1
InChI_3D	1S/C19H20N6O/c26-19-22-15-6-3-7-16(18(15)23-19)25-10-8-24(9-11-25)12-17-20-13-4-1-2-5-14(13)21-17/h1-7H,8-12H2,(H,20,21)(H2,22,23,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,18,15,16,19,8,9,10,11,13,12,14,20,21,22,23,25,24,26/E:(1,2)(4,5)(8,9)(10,11)(13,14)(20,21)/F:2,1,3,5,4,6,7,17,18,15,16,19,9,8,10,11,13,12,14,21,20,22,23,25,24,26/E:(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;;;;;s15;s16;s13;s8d13;s9s13;s10s14;s12s14;s11s15s16;s17s18s19;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s25;/rC:;0,1.0058,0;10.0476,-1.7407,0;.868,-.4979,0;.868,1.5137,0;9.8774,-2.7319,0;9.2779,-1.0932,0;1.736,-.0013,0;1.736,1.0058,0;8.93,-3.0691,0;8.3381,-1.4369,0;8.1593,-2.4208,0;3.2858,.5022,0;7.5469,-3.9308,0;6.6339,-1.1355,0;7.7515,.1913,0;5.8652,-.488,0;6.9828,.8388,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;8.5513,-4.0023,0;7.3045,-2.9533,0;7.5733,-.7926,0;6.0358,.5024,0;6.9031,-4.6961,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5171,-1.569,0;.8677,-.9979,0;.868,2.0137,0;10.26,-3.0538,0;9.3647,-.6008,0;6.8839,-1.5685,0;6.2506,-1.4565,0;8.0027,.6237,0;8.2207,.0186,0;5.6152,-.921,0;5.395,-.3179,0;6.7352,1.2733,0;7.367,1.1588,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;8.8157,-4.4266,0;6.8412,-2.7653,0;5.9508,.9951,0;
Duplicates	CHEMBL5194148_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p7.sdf