CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188572_p7 (2530557)

Formula C₁₈H₂₁N₄

MW 293.39

InChIKey MTCZGPPSHVGCKQ-CZZVCXFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.1988

PSA 36.36

MR 98.7524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.11755

PM7_Total_Energy_ev -3231.19682

PM7_Electronic_Energy_ev -24199.78138

PM7_Dipole_Debye 27.65005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev -4.131

PM7_COSMO_Area_square_ang 332.02

PM7_COSMO_Volue_cubic_ang 365.99

PM7_Electron_Affinity_ev 4.131

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 6.422

PM7_Global_Hardness_ev 3.211

PM7_Global_Softness_ev 0.3114294612270321

PM7_Chemical_Potential_ev -7.342

PM7_Electronigativity_ev 7.342

PM7_Back_Donation_Energy_ev -0.80275

PM7_Electrophilicity_ev 8.39379694799128

OPENEYE_Name 2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)c3ccc(cc3)N4CC[NH+](CC4)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)c1nc2c([nH]1)cccc2

InChI 1/C18H20N4/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)/p+1/fC18H21N4/h19,21H/q+1

InChI_3D 1S/C18H20N4/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)/p+1

AuxInfo 1/1/N:18,1,2,5,6,3,4,7,8,16,17,14,15,9,12,10,11,13,19,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/F:18,2,1,6,5,3,4,7,8,16,17,14,15,9,12,11,10,13,20,19,22,21/E:(6,7)(8,9)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;s14;s15;;s10d13;s11s13;s12s14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s22;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;7.7938,-.3649,0;7.7937,1.3699,0;8.7989,-.3649,0;8.7988,1.3699,0;10.6449,-.6248,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;9.3064,.5025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;7.3237,-.5351,0;7.8802,-.8574,0;7.8801,1.8623,0;7.3236,1.54,0;8.7112,-.8571,0;9.2681,-.5377,0;9.268,1.5428,0;8.711,1.8621,0;10.967,-.2424,0;10.3228,-1.0073,0;11.0273,-.9469,0;2.8483,1.7923,0;9.6888,.8247,0;

Duplicates CHEMBL5188572_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188572_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188572_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188572_p7.sdf

Formula	C₁₈H₂₁N₄
MW	293.39
InChIKey	MTCZGPPSHVGCKQ-CZZVCXFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.1988
PSA	36.36
MR	98.7524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.11755
PM7_Total_Energy_ev	-3231.19682
PM7_Electronic_Energy_ev	-24199.78138
PM7_Dipole_Debye	27.65005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	-4.131
PM7_COSMO_Area_square_ang	332.02
PM7_COSMO_Volue_cubic_ang	365.99
PM7_Electron_Affinity_ev	4.131
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	6.422
PM7_Global_Hardness_ev	3.211
PM7_Global_Softness_ev	0.3114294612270321
PM7_Chemical_Potential_ev	-7.342
PM7_Electronigativity_ev	7.342
PM7_Back_Donation_Energy_ev	-0.80275
PM7_Electrophilicity_ev	8.39379694799128
OPENEYE_Name	2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)c3ccc(cc3)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)c1nc2c([nH]1)cccc2
InChI	1/C18H20N4/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)/p+1/fC18H21N4/h19,21H/q+1
InChI_3D	1S/C18H20N4/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)/p+1
AuxInfo	1/1/N:18,1,2,5,6,3,4,7,8,16,17,14,15,9,12,10,11,13,19,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/F:18,2,1,6,5,3,4,7,8,16,17,14,15,9,12,11,10,13,20,19,22,21/E:(6,7)(8,9)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;s14;s15;;s10d13;s11s13;s12s14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s22;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;7.7938,-.3649,0;7.7937,1.3699,0;8.7989,-.3649,0;8.7988,1.3699,0;10.6449,-.6248,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;9.3064,.5025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;7.3237,-.5351,0;7.8802,-.8574,0;7.8801,1.8623,0;7.3236,1.54,0;8.7112,-.8571,0;9.2681,-.5377,0;9.268,1.5428,0;8.711,1.8621,0;10.967,-.2424,0;10.3228,-1.0073,0;11.0273,-.9469,0;2.8483,1.7923,0;9.6888,.8247,0;
Duplicates	CHEMBL5188572_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188572_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188572_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188572_p7.sdf