CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194118_t0 (2536691)

Formula C₁₉H₁₉Cl₂N₅O₄

MW 452.3

InChIKey HRWFHYPAEXELKV-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 4.6485

PSA 128.58

MR 117.449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.715

PM7_Total_Energy_ev -5233.91921

PM7_Electronic_Energy_ev -42888.7944

PM7_Dipole_Debye 2.4563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 410.62

PM7_COSMO_Volue_cubic_ang 498.11

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 3.6346940387586013

OPENEYE_Name 2-chloro-~{N}-[4-[6-(2-chloro-4-nitro-anilino)-2-oxo-3~{H}-benzimidazol-1-yl]butyl]acetamide

SMILES c1cc(cc2c1[nH]c(=O)n2CCCCNC(=O)CCl)Nc3ccc(cc3Cl)[N+](=O)[O-]

Canonical_SMILES ClCC(=O)NCCCCn1c(=O)[nH]c2c1cc(cc2)Nc1ccc(cc1Cl)[N](=O)O

InChI 1/C19H19Cl2N5O4/c20-11-18(27)22-7-1-2-8-25-17-9-12(3-5-16(17)24-19(25)28)23-15-6-4-13(26(29)30)10-14(15)21/h3-6,9-10,23H,1-2,7-8,11H2,(H,22,27)(H,24,28)/f/h22,24H

InChI_3D 1S/C19H20Cl2N5O4/c20-11-18(27)22-7-1-2-8-25-17-9-12(3-5-16(17)24-19(25)28)23-15-6-4-13(26(29)30)10-14(15)21/h3-6,9-10,23H,1-2,7-8,11H2,(H,22,27)(H,24,28)(H,29,30)

AuxInfo 1/1/N:17,16,2,4,1,3,19,18,5,6,15,9,11,12,10,7,8,14,13,30,29,23,22,20,21,24,27,26,25,28/E:(29,30)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5d7;s2d5;s3;s4d6;s6d10;;;s14;;s16;s16;s17;s7s13;s8s13s18;s9s10;s14s19;s11;s24;d13;d14;d24;s12;s15;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:.868,.5079,0;;-.6402,-3.3817,0;-.6388,-4.3818,0;.868,-1.5037,0;-2.3739,-4.3892,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.5129,-2.8829,0;-1.5012,-4.888,0;-2.3842,-3.3841,0;3.2858,-.5036,0;5.2168,-6.2817,0;5.5258,-7.2328,0;3.3117,-3.2205,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.9297,-5.1227,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5143,-1.8829,0;4.2387,-6.0738,0;-1.4954,-5.888,0;-2.3585,-6.393,0;4.2858,-.5035,0;5.886,-5.5386,0;-.6264,-6.383,0;-3.2524,-2.8879,0;5.8347,-8.1839,0;.868,1.0079,0;-.4337,.2487,0;-.2079,-3.1305,0;-.2047,-4.6299,0;.8677,-2.0037,0;-2.805,-4.6424,0;6.0013,-7.0783,0;5.0502,-7.3873,0;2.8362,-3.375,0;3.7873,-3.0661,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4052,-4.9682,0;3.4541,-5.2772,0;2.8483,.7865,0;-1.9477,-1.6335,0;3.9041,-6.4453,0;

Duplicates CHEMBL5194118_t0;CHEMBL5194118_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194118_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194118_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194118_t0.sdf

Formula	C₁₉H₁₉Cl₂N₅O₄
MW	452.3
InChIKey	HRWFHYPAEXELKV-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	4.6485
PSA	128.58
MR	117.449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.715
PM7_Total_Energy_ev	-5233.91921
PM7_Electronic_Energy_ev	-42888.7944
PM7_Dipole_Debye	2.4563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	410.62
PM7_COSMO_Volue_cubic_ang	498.11
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	3.6346940387586013
OPENEYE_Name	2-chloro-~{N}-[4-[6-(2-chloro-4-nitro-anilino)-2-oxo-3~{H}-benzimidazol-1-yl]butyl]acetamide
SMILES	c1cc(cc2c1[nH]c(=O)n2CCCCNC(=O)CCl)Nc3ccc(cc3Cl)[N+](=O)[O-]
Canonical_SMILES	ClCC(=O)NCCCCn1c(=O)[nH]c2c1cc(cc2)Nc1ccc(cc1Cl)[N](=O)O
InChI	1/C19H19Cl2N5O4/c20-11-18(27)22-7-1-2-8-25-17-9-12(3-5-16(17)24-19(25)28)23-15-6-4-13(26(29)30)10-14(15)21/h3-6,9-10,23H,1-2,7-8,11H2,(H,22,27)(H,24,28)/f/h22,24H
InChI_3D	1S/C19H20Cl2N5O4/c20-11-18(27)22-7-1-2-8-25-17-9-12(3-5-16(17)24-19(25)28)23-15-6-4-13(26(29)30)10-14(15)21/h3-6,9-10,23H,1-2,7-8,11H2,(H,22,27)(H,24,28)(H,29,30)
AuxInfo	1/1/N:17,16,2,4,1,3,19,18,5,6,15,9,11,12,10,7,8,14,13,30,29,23,22,20,21,24,27,26,25,28/E:(29,30)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5d7;s2d5;s3;s4d6;s6d10;;;s14;;s16;s16;s17;s7s13;s8s13s18;s9s10;s14s19;s11;s24;d13;d14;d24;s12;s15;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:.868,.5079,0;;-.6402,-3.3817,0;-.6388,-4.3818,0;.868,-1.5037,0;-2.3739,-4.3892,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.5129,-2.8829,0;-1.5012,-4.888,0;-2.3842,-3.3841,0;3.2858,-.5036,0;5.2168,-6.2817,0;5.5258,-7.2328,0;3.3117,-3.2205,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.9297,-5.1227,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5143,-1.8829,0;4.2387,-6.0738,0;-1.4954,-5.888,0;-2.3585,-6.393,0;4.2858,-.5035,0;5.886,-5.5386,0;-.6264,-6.383,0;-3.2524,-2.8879,0;5.8347,-8.1839,0;.868,1.0079,0;-.4337,.2487,0;-.2079,-3.1305,0;-.2047,-4.6299,0;.8677,-2.0037,0;-2.805,-4.6424,0;6.0013,-7.0783,0;5.0502,-7.3873,0;2.8362,-3.375,0;3.7873,-3.0661,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4052,-4.9682,0;3.4541,-5.2772,0;2.8483,.7865,0;-1.9477,-1.6335,0;3.9041,-6.4453,0;
Duplicates	CHEMBL5194118_t0;CHEMBL5194118_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194118_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194118_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194118_t0.sdf