CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112191_p0_t1 (13349)

Formula C₂₀H₂₃ClN₃O₂

MW 372.87

InChIKey NLFJWBFDRSJFQD-IEAAKJDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.9808

PSA 51.46

MR 109.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.64685

PM7_Total_Energy_ev -4176.82112

PM7_Electronic_Energy_ev -34277.13948

PM7_Dipole_Debye 3.27498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.278

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 369.56

PM7_COSMO_Volue_cubic_ang 437.27

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 11.278

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -7.4895

PM7_Electronigativity_ev 7.4895

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 7.403010459284677

OPENEYE_Name 3-[1-[(2-chloro-4-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)Cc4ccc(cc4Cl)OC

Canonical_SMILES COc1ccc(c(c1)Cl)C[N@@H+]1CC[C@@H](CC1)n1c(=O)[nH]c2c1cccc2

InChI 1/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1/fC20H23ClN3O2/h22-23H/q+1

InChI_3D 1S/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1

AuxInfo 1/1/N:19,1,2,4,5,3,6,14,15,16,17,7,20,8,18,11,12,9,10,13,26,21,23,22,24,25/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;;;s14;s15;s14s15;;s8;s9s13;s10s13s18;s16s17s20;d13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;0,-1.0058,0;8.0468,-3.7446,0;.868,.5079,0;.868,-1.5037,0;9.0369,-3.6045,0;8.7988,-1.8858,0;7.4295,-2.9512,0;1.736,0,0;1.736,-1.0071,0;9.4161,-2.6791,0;7.8024,-2.0178,0;3.2858,-.5036,0;3.8849,-1.7983,0;2.964,-3.2688,0;4.7368,-2.3319,0;3.8159,-3.8023,0;3.0028,-2.2695,0;11.0198,-3.3335,0;6.4393,-3.0914,0;2.6938,.311,0;2.6938,-1.3184,0;4.7066,-3.3366,0;4.2858,-.5035,0;10.4068,-2.5434,0;7.1883,-1.2286,0;-.4337,.2487,0;-.4327,-1.2564,0;7.8592,-4.2081,0;.868,1.0079,0;.8677,-2.0037,0;9.344,-3.9991,0;8.9884,-1.4231,0;3.5767,-1.4046,0;4.2194,-1.4268,0;2.7757,-3.732,0;2.4752,-3.1634,0;4.9236,-1.8681,0;5.2262,-2.4344,0;4.1217,-4.1978,0;3.4802,-4.1729,0;2.5075,-2.3381,0;10.6247,-3.64,0;11.4148,-3.027,0;11.3262,-3.7286,0;6.5094,-3.5864,0;6.3693,-2.5963,0;2.8483,.7865,0;4.8597,-3.8125,0;

Duplicates CHEMBL112191_p0_t1;CHEMBL112191_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t1.sdf

Formula	C₂₀H₂₃ClN₃O₂
MW	372.87
InChIKey	NLFJWBFDRSJFQD-IEAAKJDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.9808
PSA	51.46
MR	109.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.64685
PM7_Total_Energy_ev	-4176.82112
PM7_Electronic_Energy_ev	-34277.13948
PM7_Dipole_Debye	3.27498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.278
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	369.56
PM7_COSMO_Volue_cubic_ang	437.27
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	11.278
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-7.4895
PM7_Electronigativity_ev	7.4895
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	7.403010459284677
OPENEYE_Name	3-[1-[(2-chloro-4-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)Cc4ccc(cc4Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Cl)C[N@@H+]1CC[C@@H](CC1)n1c(=O)[nH]c2c1cccc2
InChI	1/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1/fC20H23ClN3O2/h22-23H/q+1
InChI_3D	1S/C20H22ClN3O2/c1-26-16-7-6-14(17(21)12-16)13-23-10-8-15(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)/p+1
AuxInfo	1/1/N:19,1,2,4,5,3,6,14,15,16,17,7,20,8,18,11,12,9,10,13,26,21,23,22,24,25/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;;;s14;s15;s14s15;;s8;s9s13;s10s13s18;s16s17s20;d13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;0,-1.0058,0;8.0468,-3.7446,0;.868,.5079,0;.868,-1.5037,0;9.0369,-3.6045,0;8.7988,-1.8858,0;7.4295,-2.9512,0;1.736,0,0;1.736,-1.0071,0;9.4161,-2.6791,0;7.8024,-2.0178,0;3.2858,-.5036,0;3.8849,-1.7983,0;2.964,-3.2688,0;4.7368,-2.3319,0;3.8159,-3.8023,0;3.0028,-2.2695,0;11.0198,-3.3335,0;6.4393,-3.0914,0;2.6938,.311,0;2.6938,-1.3184,0;4.7066,-3.3366,0;4.2858,-.5035,0;10.4068,-2.5434,0;7.1883,-1.2286,0;-.4337,.2487,0;-.4327,-1.2564,0;7.8592,-4.2081,0;.868,1.0079,0;.8677,-2.0037,0;9.344,-3.9991,0;8.9884,-1.4231,0;3.5767,-1.4046,0;4.2194,-1.4268,0;2.7757,-3.732,0;2.4752,-3.1634,0;4.9236,-1.8681,0;5.2262,-2.4344,0;4.1217,-4.1978,0;3.4802,-4.1729,0;2.5075,-2.3381,0;10.6247,-3.64,0;11.4148,-3.027,0;11.3262,-3.7286,0;6.5094,-3.5864,0;6.3693,-2.5963,0;2.8483,.7865,0;4.8597,-3.8125,0;
Duplicates	CHEMBL112191_p0_t1;CHEMBL112191_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112191_p0_t1.sdf