CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01184_p0 (1387)

Formula C₂₂H₂₄ClN₅O₂

MW 425.92

InChIKey FGXWKSZFVQUSTL-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.2911

PSA 78.82

MR 124.076

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.71764

PM7_Total_Energy_ev -4814.95287

PM7_Electronic_Energy_ev -40718.85159

PM7_Dipole_Debye 4.79838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 417.97

PM7_COSMO_Volue_cubic_ang 490.98

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.6100222993062436

OPENEYE_Name 6-chloro-3-[1-[3-(2-oxo-3~{H}-benzimidazol-1-yl)propyl]-4-piperidyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2CCCN3CCC(CC3)n4c5ccc(cc5[nH]c4=O)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2

InChI 1/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/f/h24-25H

InChI_3D 1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

AuxInfo 1/1/N:1,2,20,3,4,6,5,15,16,22,21,17,18,7,12,19,8,11,10,9,14,13,30,23,24,27,26,25,29,28/E:(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;d4s8;s7d9;s6d7;;;;;s15;s16;s15s16;;s20;s20;s8s14;s11s13;s9s13s19;s10s14s21;s17s18s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.3995,-9.6869,0;5.6814,-10.6523,0;7.3509,-10.1755,0;1.736,0,0;6.103,-8.9682,0;1.736,-1.0071,0;7.08,-9.2128,0;6.6571,-10.8965,0;6.968,-7.5872,0;3.2858,-.5036,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;4.5508,-7.0347,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;7.6146,-8.3593,0;6.034,-7.9636,0;2.6938,-1.3184,0;3.9297,-5.1227,0;7.2108,-6.6171,0;4.2858,-.5035,0;6.9331,-11.8577,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.9145,-9.5655,0;5.3348,-11.0126,0;7.8359,-10.2972,0;3.5556,-7.3293,0;3.077,-6.8996,0;5.6639,-6.0592,0;5.5292,-6.6881,0;2.8205,-6.1092,0;2.9521,-5.4808,0;4.931,-4.8379,0;5.4069,-5.2689,0;4.364,-7.4985,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;8.1134,-8.325,0;

Duplicates DB01184_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p0.sdf

Formula	C₂₂H₂₄ClN₅O₂
MW	425.92
InChIKey	FGXWKSZFVQUSTL-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.2911
PSA	78.82
MR	124.076
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.71764
PM7_Total_Energy_ev	-4814.95287
PM7_Electronic_Energy_ev	-40718.85159
PM7_Dipole_Debye	4.79838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	417.97
PM7_COSMO_Volue_cubic_ang	490.98
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.6100222993062436
OPENEYE_Name	6-chloro-3-[1-[3-(2-oxo-3~{H}-benzimidazol-1-yl)propyl]-4-piperidyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CCCN3CCC(CC3)n4c5ccc(cc5[nH]c4=O)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2
InChI	1/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/f/h24-25H
InChI_3D	1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
AuxInfo	1/1/N:1,2,20,3,4,6,5,15,16,22,21,17,18,7,12,19,8,11,10,9,14,13,30,23,24,27,26,25,29,28/E:(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;d4s8;s7d9;s6d7;;;;;s15;s16;s15s16;;s20;s20;s8s14;s11s13;s9s13s19;s10s14s21;s17s18s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.3995,-9.6869,0;5.6814,-10.6523,0;7.3509,-10.1755,0;1.736,0,0;6.103,-8.9682,0;1.736,-1.0071,0;7.08,-9.2128,0;6.6571,-10.8965,0;6.968,-7.5872,0;3.2858,-.5036,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;4.5508,-7.0347,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;7.6146,-8.3593,0;6.034,-7.9636,0;2.6938,-1.3184,0;3.9297,-5.1227,0;7.2108,-6.6171,0;4.2858,-.5035,0;6.9331,-11.8577,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.9145,-9.5655,0;5.3348,-11.0126,0;7.8359,-10.2972,0;3.5556,-7.3293,0;3.077,-6.8996,0;5.6639,-6.0592,0;5.5292,-6.6881,0;2.8205,-6.1092,0;2.9521,-5.4808,0;4.931,-4.8379,0;5.4069,-5.2689,0;4.364,-7.4985,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;8.1134,-8.325,0;
Duplicates	DB01184_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p0.sdf