CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01184_p7 (1388)

Formula C₂₂H₂₅ClN₅O₂

MW 426.92

InChIKey FGXWKSZFVQUSTL-IVLPHUEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.5053

PSA 80.02

MR 125.039

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.55783

PM7_Total_Energy_ev -4822.71023

PM7_Electronic_Energy_ev -42295.3022

PM7_Dipole_Debye 12.358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.05

PM7_LUMO_Energy_ev -3.102

PM7_COSMO_Area_square_ang 409.72

PM7_COSMO_Volue_cubic_ang 491.15

PM7_Electron_Affinity_ev 3.102

PM7_Ionization_Energy_ev 11.05

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -7.076

PM7_Electronigativity_ev 7.076

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 6.299669854051333

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

SMILES c1ccc2c(c1)[nH]c(=O)n2CCC[NH+]3CCC(CC3)n4c5ccc(cc5[nH]c4=O)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[N@H+](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)/p+1/fC22H25ClN5O2/h24-26H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.3448,-10.2736,0;1.9384,-11.1935,0;3.5224,-11.9045,0;1.736,0,0;3.3459,-10.1773,0;1.736,-1.0071,0;3.9354,-10.9938,0;2.5272,-12.009,0;4.8972,-9.6783,0;3.2858,-.5036,0;2.7882,-6.911,0;4.3955,-7.5642,0;3.1666,-5.9797,0;4.774,-6.6329,0;3.4045,-7.6985,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;4.8942,-10.6855,0;3.9404,-9.3644,0;2.6938,-1.3184,0;4.1614,-5.836,0;5.7079,-9.0929,0;4.2858,-.5035,0;2.1191,-12.9219,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.0521,-9.8682,0;1.4412,-11.2458,0;3.8149,-12.3101,0;2.4536,-7.2825,0;2.3644,-6.6456,0;4.8843,-7.6696,0;4.3761,-8.0638,0;2.6775,-5.8758,0;3.1831,-5.48,0;5.1107,-6.2634,0;5.1969,-6.8996,0;2.9628,-7.9328,0;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;5.2978,-10.9806,0;4.6038,-5.603,0;

Duplicates DB01184_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p7.sdf

Formula	C₂₂H₂₅ClN₅O₂
MW	426.92
InChIKey	FGXWKSZFVQUSTL-IVLPHUEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.5053
PSA	80.02
MR	125.039
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.55783
PM7_Total_Energy_ev	-4822.71023
PM7_Electronic_Energy_ev	-42295.3022
PM7_Dipole_Debye	12.358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.05
PM7_LUMO_Energy_ev	-3.102
PM7_COSMO_Area_square_ang	409.72
PM7_COSMO_Volue_cubic_ang	491.15
PM7_Electron_Affinity_ev	3.102
PM7_Ionization_Energy_ev	11.05
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-7.076
PM7_Electronigativity_ev	7.076
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	6.299669854051333
OPENEYE_Name	6-chloro-3-[1-[3-(2-oxo-3~{H}-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CCC[NH+]3CCC(CC3)n4c5ccc(cc5[nH]c4=O)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[N@H+](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)/p+1/fC22H25ClN5O2/h24-26H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.3448,-10.2736,0;1.9384,-11.1935,0;3.5224,-11.9045,0;1.736,0,0;3.3459,-10.1773,0;1.736,-1.0071,0;3.9354,-10.9938,0;2.5272,-12.009,0;4.8972,-9.6783,0;3.2858,-.5036,0;2.7882,-6.911,0;4.3955,-7.5642,0;3.1666,-5.9797,0;4.774,-6.6329,0;3.4045,-7.6985,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;4.8942,-10.6855,0;3.9404,-9.3644,0;2.6938,-1.3184,0;4.1614,-5.836,0;5.7079,-9.0929,0;4.2858,-.5035,0;2.1191,-12.9219,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.0521,-9.8682,0;1.4412,-11.2458,0;3.8149,-12.3101,0;2.4536,-7.2825,0;2.3644,-6.6456,0;4.8843,-7.6696,0;4.3761,-8.0638,0;2.6775,-5.8758,0;3.1831,-5.48,0;5.1107,-6.2634,0;5.1969,-6.8996,0;2.9628,-7.9328,0;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;5.2978,-10.9806,0;4.6038,-5.603,0;
Duplicates	DB01184_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01184_p7.sdf