CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188757_t0 (2530752)

Formula C₂₁H₁₅ClN₄O₄

MW 422.83

InChIKey YBXJEJSOJDVCBE-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.2966

PSA 116.67

MR 114.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.88731

PM7_Total_Energy_ev -4970.39177

PM7_Electronic_Energy_ev -36204.65976

PM7_Dipole_Debye 6.78327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.68

PM7_COSMO_Area_square_ang 418.59

PM7_COSMO_Volue_cubic_ang 457.76

PM7_Electron_Affinity_ev 1.68

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 3.910611681990265

OPENEYE_Name 2-[4-(5-chloro-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(2-nitrophenyl)acetamide

SMILES c1ccc(c(c1)NC(=O)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)Cl)[N+](=O)[O-]

Canonical_SMILES O=C(Nc1ccccc1[N](=O)O)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)Cl

InChI 1/C21H15ClN4O4/c22-14-7-10-16-18(11-14)25-21(24-16)13-5-8-15(9-6-13)30-12-20(27)23-17-3-1-2-4-19(17)26(28)29/h1-11H,12H2,(H,23,27)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H16ClN4O4/c22-14-7-10-16-18(11-14)25-21(24-16)13-5-8-15(9-6-13)30-12-20(27)23-17-3-1-2-4-19(17)26(28)29/h1-11H,12H2,(H,23,27)(H,24,25)(H,28,29)

AuxInfo 1/1/N:1,2,6,7,3,4,10,8,9,5,11,21,12,18,17,14,15,13,16,20,19,30,24,23,22,25,27,26,28,29/E:(5,6)(8,9)(28,29)/F:m/E:m/CRV:26.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOClHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s11;s5d13;d6;d7s15;s8d9;s10d11;s12;;s20;s13d19;s14s19;s15s20;s16;s25;d20;d25;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s24;/rC:9.8012,3.8239,0;9.3062,4.6929,0;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;9.3012,2.9579,0;8.301,4.6958,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;7.7908,3.8298,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;7.796,2.0947,0;6.7908,3.8327,0;6.2933,4.7001,0;9.2961,1.2288,0;6.2883,2.9681,0;7.2962,-.5034,0;-.8653,-1.507,0;10.3012,3.8225,0;9.5581,5.1248,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;9.5506,2.5245,0;8.0536,5.1303,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;

Duplicates CHEMBL5188757_t0;CHEMBL5188757_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188757_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188757_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188757_t0.sdf

Formula	C₂₁H₁₅ClN₄O₄
MW	422.83
InChIKey	YBXJEJSOJDVCBE-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.2966
PSA	116.67
MR	114.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.88731
PM7_Total_Energy_ev	-4970.39177
PM7_Electronic_Energy_ev	-36204.65976
PM7_Dipole_Debye	6.78327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.68
PM7_COSMO_Area_square_ang	418.59
PM7_COSMO_Volue_cubic_ang	457.76
PM7_Electron_Affinity_ev	1.68
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	3.910611681990265
OPENEYE_Name	2-[4-(5-chloro-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(2-nitrophenyl)acetamide
SMILES	c1ccc(c(c1)NC(=O)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ccccc1[N](=O)O)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)Cl
InChI	1/C21H15ClN4O4/c22-14-7-10-16-18(11-14)25-21(24-16)13-5-8-15(9-6-13)30-12-20(27)23-17-3-1-2-4-19(17)26(28)29/h1-11H,12H2,(H,23,27)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H16ClN4O4/c22-14-7-10-16-18(11-14)25-21(24-16)13-5-8-15(9-6-13)30-12-20(27)23-17-3-1-2-4-19(17)26(28)29/h1-11H,12H2,(H,23,27)(H,24,25)(H,28,29)
AuxInfo	1/1/N:1,2,6,7,3,4,10,8,9,5,11,21,12,18,17,14,15,13,16,20,19,30,24,23,22,25,27,26,28,29/E:(5,6)(8,9)(28,29)/F:m/E:m/CRV:26.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOClHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s11;s5d13;d6;d7s15;s8d9;s10d11;s12;;s20;s13d19;s14s19;s15s20;s16;s25;d20;d25;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s24;/rC:9.8012,3.8239,0;9.3062,4.6929,0;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;9.3012,2.9579,0;8.301,4.6958,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;7.7908,3.8298,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;7.796,2.0947,0;6.7908,3.8327,0;6.2933,4.7001,0;9.2961,1.2288,0;6.2883,2.9681,0;7.2962,-.5034,0;-.8653,-1.507,0;10.3012,3.8225,0;9.5581,5.1248,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;9.5506,2.5245,0;8.0536,5.1303,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;
Duplicates	CHEMBL5188757_t0;CHEMBL5188757_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188757_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188757_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188757_t0.sdf