CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11978_p7 (9703)

Formula C₂₁H₂₃N₆O

MW 375.45

InChIKey SFNSLLSYNZWZQG-HDJACURZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.00758

PSA 98.04

MR 112.494

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.12586

PM7_Total_Energy_ev -4294.97636

PM7_Electronic_Energy_ev -36230.44188

PM7_Dipole_Debye 20.05279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.479

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 395.51

PM7_COSMO_Volue_cubic_ang 454.47

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 11.479

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -7.6665

PM7_Electronigativity_ev 7.6665

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 7.708225868852459

OPENEYE_Name 1-[(1~{R},2~{R},4~{R})-2-(1~{H}-benzimidazol-2-yl)-1-methyl-piperidin-1-ium-4-yl]-3-(4-cyanophenyl)urea

SMILES C(#N)c1ccc(cc1)NC(=O)NC2CC[NH+](C(C2)c3nc4ccccc4[nH]3)C

Canonical_SMILES N#Cc1ccc(cc1)NC(=O)N[C@@H]1CC[N@H+]([C@H](C1)c1nc2c([nH]1)cccc2)C

InChI 1/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/p+1/fC21H23N6O/h23-25,27H/q+1

InChI_3D 1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/p+1/t16-,19-/m1/s1

AuxInfo 1/1/N:21,2,3,6,7,4,5,8,9,16,18,17,1,10,13,20,11,12,19,14,15,22,26,27,23,24,25,28/E:(2,3)(4,5)(6,7)(8,9)(17,18)(25,26)/F:21,3,2,7,6,4,5,8,9,16,18,17,1,10,13,20,12,11,19,14,15,22,26,27,24,23,25,28/E:(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s1s4d5;d6;d7s11;s8d9;;;;;s16;s14s17;s16s17;;t1;s11d14;s12s14;s18s19s21;s13s15;s15s20;d15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s24;s26;s27;s25;/rC:13.1239,2.6088,0;;0,1.0058,0;11.6238,3.4717,0;11.6291,1.7367,0;.868,-.4979,0;.868,1.5137,0;10.6186,3.4687,0;10.6239,1.7337,0;12.1239,2.6057,0;1.736,-.0013,0;1.736,1.0058,0;10.1135,2.5997,0;3.2858,.5022,0;8.6162,1.7291,0;6.5789,-.7781,0;5.979,.8499,0;5.6357,-1.1257,0;5.0358,.5023,0;6.7458,.2079,0;4.3645,-1.3562,0;14.1239,2.6118,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8594,-.4872,0;9.1136,2.5966,0;7.6162,1.7261,0;9.1188,.8646,0;-.4327,-.2506,0;-.4337,1.2545,0;11.8731,3.9051,0;11.881,1.3049,0;.8677,-.9979,0;.868,2.0137,0;10.3686,3.9017,0;10.3765,1.2992,0;7.0789,-.7752,0;6.6682,-1.2701,0;5.7277,1.2821,0;6.3614,1.172,0;5.8883,-1.5572,0;5.2552,-1.4501,0;4.948,.9945,0;7.2165,.0392,0;4.799,-1.6036,0;4.1171,-1.7907,0;3.93,-1.1088,0;2.8483,1.7923,0;8.8622,3.0289,0;7.3649,2.1583,0;4.3892,-.3172,0;

Duplicates DB11978_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11978_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11978_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11978_p7.sdf

Formula	C₂₁H₂₃N₆O
MW	375.45
InChIKey	SFNSLLSYNZWZQG-HDJACURZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.00758
PSA	98.04
MR	112.494
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.12586
PM7_Total_Energy_ev	-4294.97636
PM7_Electronic_Energy_ev	-36230.44188
PM7_Dipole_Debye	20.05279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.479
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	395.51
PM7_COSMO_Volue_cubic_ang	454.47
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	11.479
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-7.6665
PM7_Electronigativity_ev	7.6665
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	7.708225868852459
OPENEYE_Name	1-[(1~{R},2~{R},4~{R})-2-(1~{H}-benzimidazol-2-yl)-1-methyl-piperidin-1-ium-4-yl]-3-(4-cyanophenyl)urea
SMILES	C(#N)c1ccc(cc1)NC(=O)NC2CC[NH+](C(C2)c3nc4ccccc4[nH]3)C
Canonical_SMILES	N#Cc1ccc(cc1)NC(=O)N[C@@H]1CC[N@H+]([C@H](C1)c1nc2c([nH]1)cccc2)C
InChI	1/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/p+1/fC21H23N6O/h23-25,27H/q+1
InChI_3D	1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/p+1/t16-,19-/m1/s1
AuxInfo	1/1/N:21,2,3,6,7,4,5,8,9,16,18,17,1,10,13,20,11,12,19,14,15,22,26,27,23,24,25,28/E:(2,3)(4,5)(6,7)(8,9)(17,18)(25,26)/F:21,3,2,7,6,4,5,8,9,16,18,17,1,10,13,20,12,11,19,14,15,22,26,27,24,23,25,28/E:(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s1s4d5;d6;d7s11;s8d9;;;;;s16;s14s17;s16s17;;t1;s11d14;s12s14;s18s19s21;s13s15;s15s20;d15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s24;s26;s27;s25;/rC:13.1239,2.6088,0;;0,1.0058,0;11.6238,3.4717,0;11.6291,1.7367,0;.868,-.4979,0;.868,1.5137,0;10.6186,3.4687,0;10.6239,1.7337,0;12.1239,2.6057,0;1.736,-.0013,0;1.736,1.0058,0;10.1135,2.5997,0;3.2858,.5022,0;8.6162,1.7291,0;6.5789,-.7781,0;5.979,.8499,0;5.6357,-1.1257,0;5.0358,.5023,0;6.7458,.2079,0;4.3645,-1.3562,0;14.1239,2.6118,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8594,-.4872,0;9.1136,2.5966,0;7.6162,1.7261,0;9.1188,.8646,0;-.4327,-.2506,0;-.4337,1.2545,0;11.8731,3.9051,0;11.881,1.3049,0;.8677,-.9979,0;.868,2.0137,0;10.3686,3.9017,0;10.3765,1.2992,0;7.0789,-.7752,0;6.6682,-1.2701,0;5.7277,1.2821,0;6.3614,1.172,0;5.8883,-1.5572,0;5.2552,-1.4501,0;4.948,.9945,0;7.2165,.0392,0;4.799,-1.6036,0;4.1171,-1.7907,0;3.93,-1.1088,0;2.8483,1.7923,0;8.8622,3.0289,0;7.3649,2.1583,0;4.3892,-.3172,0;
Duplicates	DB11978_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11978_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11978_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11978_p7.sdf