CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199152_t0 (2542097)

Formula C₂₃H₁₉ClN₄O₃

MW 434.88

InChIKey MHEJOGKKTNUSDE-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 6.1042

PSA 96.58

MR 122.67

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.67069

PM7_Total_Energy_ev -4975.45897

PM7_Electronic_Energy_ev -39191.99466

PM7_Dipole_Debye 2.30901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.952

PM7_COSMO_Area_square_ang 436.98

PM7_COSMO_Volue_cubic_ang 489.67

PM7_Electron_Affinity_ev 1.952

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 6.695

PM7_Global_Hardness_ev 3.3475

PM7_Global_Softness_ev 0.29873039581777444

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.836875

PM7_Electrophilicity_ev 4.194876811053025

OPENEYE_Name 2-chloro-~{N}-[2-(4-ethylphenyl)-3-methyl-benzimidazol-5-yl]-5-nitro-benzamide

SMILES c1cc(ccc1c2nc3ccc(cc3n2C)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-])CC

Canonical_SMILES CCc1ccc(cc1)c1nc2c(n1C)cc(cc2)NC(=O)c1cc(ccc1Cl)[N](=O)O

InChI 1/C23H19ClN4O3/c1-3-14-4-6-15(7-5-14)22-26-20-11-8-16(12-21(20)27(22)2)25-23(29)18-13-17(28(30)31)9-10-19(18)24/h4-13H,3H2,1-2H3,(H,25,29)/f/h25H

InChI_3D 1S/C23H20ClN4O3/c1-3-14-4-6-15(7-5-14)22-26-20-11-8-16(12-21(20)27(22)2)25-23(29)18-13-17(28(30)31)9-10-19(18)24/h4-13H,3H2,1-2H3,(H,25,29)(H,30,31)

AuxInfo 1/1/N:21,22,23,3,4,1,2,6,7,8,5,10,9,13,11,16,17,12,18,14,15,19,20,31,26,24,25,27,29,28,30/E:(4,5)(6,7)(30,31)/F:m/E:m/CRV:28.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s9;s3d4;s5;s10d14;s6d10;s7d9;s8d12;s11;s12;;;s13s21;s14d19;s15s19s22;s16s20;s17;s27;d20;d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:4.7832,1.3698,0;4.7834,-.3652,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,-.4979,0;;-4.3434,2.488,0;-3.4758,2.9957,0;-3.4671,.9905,0;.868,1.5137,0;4.2858,.5023,0;-2.5995,1.4982,0;6.2962,.5024,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3346,1.488,0;-2.5995,2.5034,0;3.2858,.5022,0;-1.732,1.0008,0;8.2962,.5025,0;3.0028,2.2678,0;7.2962,.5024,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;-5.1977,.9829,0;-5.1918,-.0171,0;-1.7291,.0008,0;-6.0666,1.4778,0;-1.7364,3.0084,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-4.7782,2.7348,0;-3.4802,3.4957,0;-3.4649,.4905,0;.868,2.0137,0;8.2962,1.0025,0;8.2962,.0025,0;8.7962,.5025,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;7.2962,1.0024,0;7.2962,.0024,0;-.8689,2.0033,0;

Duplicates CHEMBL5199152_t0;CHEMBL5199152_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199152_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199152_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199152_t0.sdf

Formula	C₂₃H₁₉ClN₄O₃
MW	434.88
InChIKey	MHEJOGKKTNUSDE-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	6.1042
PSA	96.58
MR	122.67
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.67069
PM7_Total_Energy_ev	-4975.45897
PM7_Electronic_Energy_ev	-39191.99466
PM7_Dipole_Debye	2.30901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.952
PM7_COSMO_Area_square_ang	436.98
PM7_COSMO_Volue_cubic_ang	489.67
PM7_Electron_Affinity_ev	1.952
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	6.695
PM7_Global_Hardness_ev	3.3475
PM7_Global_Softness_ev	0.29873039581777444
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.836875
PM7_Electrophilicity_ev	4.194876811053025
OPENEYE_Name	2-chloro-~{N}-[2-(4-ethylphenyl)-3-methyl-benzimidazol-5-yl]-5-nitro-benzamide
SMILES	c1cc(ccc1c2nc3ccc(cc3n2C)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-])CC
Canonical_SMILES	CCc1ccc(cc1)c1nc2c(n1C)cc(cc2)NC(=O)c1cc(ccc1Cl)[N](=O)O
InChI	1/C23H19ClN4O3/c1-3-14-4-6-15(7-5-14)22-26-20-11-8-16(12-21(20)27(22)2)25-23(29)18-13-17(28(30)31)9-10-19(18)24/h4-13H,3H2,1-2H3,(H,25,29)/f/h25H
InChI_3D	1S/C23H20ClN4O3/c1-3-14-4-6-15(7-5-14)22-26-20-11-8-16(12-21(20)27(22)2)25-23(29)18-13-17(28(30)31)9-10-19(18)24/h4-13H,3H2,1-2H3,(H,25,29)(H,30,31)
AuxInfo	1/1/N:21,22,23,3,4,1,2,6,7,8,5,10,9,13,11,16,17,12,18,14,15,19,20,31,26,24,25,27,29,28,30/E:(4,5)(6,7)(30,31)/F:m/E:m/CRV:28.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s9;s3d4;s5;s10d14;s6d10;s7d9;s8d12;s11;s12;;;s13s21;s14d19;s15s19s22;s16s20;s17;s27;d20;d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:4.7832,1.3698,0;4.7834,-.3652,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,-.4979,0;;-4.3434,2.488,0;-3.4758,2.9957,0;-3.4671,.9905,0;.868,1.5137,0;4.2858,.5023,0;-2.5995,1.4982,0;6.2962,.5024,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3346,1.488,0;-2.5995,2.5034,0;3.2858,.5022,0;-1.732,1.0008,0;8.2962,.5025,0;3.0028,2.2678,0;7.2962,.5024,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;-5.1977,.9829,0;-5.1918,-.0171,0;-1.7291,.0008,0;-6.0666,1.4778,0;-1.7364,3.0084,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-4.7782,2.7348,0;-3.4802,3.4957,0;-3.4649,.4905,0;.868,2.0137,0;8.2962,1.0025,0;8.2962,.0025,0;8.7962,.5025,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;7.2962,1.0024,0;7.2962,.0024,0;-.8689,2.0033,0;
Duplicates	CHEMBL5199152_t0;CHEMBL5199152_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199152_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199152_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199152_t0.sdf