CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194148_p0 (2536722)

Formula C₁₉H₂₀N₆O

MW 348.41

InChIKey KQNOROJGCNCXGL-GXSSWUEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.0576

PSA 83.81

MR 109.318

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.27386

PM7_Total_Energy_ev -4015.11375

PM7_Electronic_Energy_ev -31620.12861

PM7_Dipole_Debye 4.85164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 362.88

PM7_COSMO_Volue_cubic_ang 408.05

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.406101474762434

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

SMILES c1ccc2c(c1)nc([nH]2)CN3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)c(ccc2)N1CCN(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)/f/h20,22-23H

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)

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:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;9.7992,1.3714,0;.868,-.4979,0;.868,1.5137,0;10.3076,.5037,0;8.7934,1.3708,0;1.736,-.0013,0;1.736,1.0058,0;9.8002,-.3646,0;8.296,.5025,0;8.7931,-.3652,0;3.2858,.5022,0;9.2976,-1.9147,0;6.7984,-.365,0;6.7983,1.3698,0;5.7933,-.3651,0;5.7932,1.3697,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;10.1118,-1.3222,0;8.4824,-1.3232,0;7.296,.5024,0;5.2858,.5023,0;9.2983,-2.9147,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0476,1.8053,0;.8677,-.9979,0;.868,2.0137,0;10.8076,.5041,0;8.5425,1.8033,0;7.2686,-.5351,0;6.7121,-.8575,0;6.7119,1.8623,0;7.2685,1.54,0;5.8812,-.8573,0;5.3242,-.5379,0;5.3241,1.5425,0;5.881,1.862,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;10.5875,-1.4764,0;8.007,-1.478,0;

Duplicates CHEMBL5194148_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p0.sdf

Formula	C₁₉H₂₀N₆O
MW	348.41
InChIKey	KQNOROJGCNCXGL-GXSSWUEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.0576
PSA	83.81
MR	109.318
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.27386
PM7_Total_Energy_ev	-4015.11375
PM7_Electronic_Energy_ev	-31620.12861
PM7_Dipole_Debye	4.85164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	362.88
PM7_COSMO_Volue_cubic_ang	408.05
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.406101474762434
OPENEYE_Name	4-[4-(1~{H}-benzimidazol-2-ylmethyl)piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILES	c1ccc2c(c1)nc([nH]2)CN3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)c(ccc2)N1CCN(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)/f/h20,22-23H
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)
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:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;9.7992,1.3714,0;.868,-.4979,0;.868,1.5137,0;10.3076,.5037,0;8.7934,1.3708,0;1.736,-.0013,0;1.736,1.0058,0;9.8002,-.3646,0;8.296,.5025,0;8.7931,-.3652,0;3.2858,.5022,0;9.2976,-1.9147,0;6.7984,-.365,0;6.7983,1.3698,0;5.7933,-.3651,0;5.7932,1.3697,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;10.1118,-1.3222,0;8.4824,-1.3232,0;7.296,.5024,0;5.2858,.5023,0;9.2983,-2.9147,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0476,1.8053,0;.8677,-.9979,0;.868,2.0137,0;10.8076,.5041,0;8.5425,1.8033,0;7.2686,-.5351,0;6.7121,-.8575,0;6.7119,1.8623,0;7.2685,1.54,0;5.8812,-.8573,0;5.3242,-.5379,0;5.3241,1.5425,0;5.881,1.862,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;10.5875,-1.4764,0;8.007,-1.478,0;
Duplicates	CHEMBL5194148_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194148_p0.sdf