CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191837_t0 (2534177)

Formula C₂₀H₁₃ClN₄O₄

MW 408.8

InChIKey KKPYIJHVCRZNMX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 5.4997

PSA 117.68

MR 108.672

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.82707

PM7_Total_Energy_ev -4820.57248

PM7_Electronic_Energy_ev -34965.92925

PM7_Dipole_Debye 4.37804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -2.03

PM7_COSMO_Area_square_ang 395.59

PM7_COSMO_Volue_cubic_ang 433.71

PM7_Electron_Affinity_ev 2.03

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -5.636

PM7_Electronigativity_ev 5.636

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 4.404394897393233

OPENEYE_Name 2-chloro-~{N}-[2-(5-methyl-3-pyridyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

SMILES c1cc2c(cc1NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])nc(o2)c4cc(cnc4)C

Canonical_SMILES Cc1cncc(c1)c1oc2c(n1)cc(cc2)NC(=O)c1cc(ccc1Cl)[N](=O)O

InChI 1/C20H13ClN4O4/c1-11-6-12(10-22-9-11)20-24-17-7-13(2-5-18(17)29-20)23-19(26)15-8-14(25(27)28)3-4-16(15)21/h2-10H,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H14ClN4O4/c1-11-6-12(10-22-9-11)20-24-17-7-13(2-5-18(17)29-20)23-19(26)15-8-14(25(27)28)3-4-16(15)21/h2-10H,1H3,(H,23,26)(H,27,28)

AuxInfo 1/1/N:20,1,2,4,3,5,7,6,9,8,12,10,14,15,11,17,13,16,19,18,29,21,23,22,24,26,25,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:42nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOClHHHHHHHHHHHHH/rB:;d1;d2;;;;;;d5s8;s6;s5d9;s7;s1d7;s2d6;s3d13;s4d11;s10;s11;s12;d8s9;s13d18;s14s19;s15;s24;d19;d24;s16s18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s23;/rC:0,1.0058,0;-3.4597,-3.0153,0;.868,1.5138,0;-3.4641,-2.0101,0;4.7871,-.3629,0;-1.7247,-3.0077,0;.868,-.4978,0;4.7896,1.3722,0;6.291,.5026,0;4.2858,.5024,0;-1.7292,-2.0025,0;5.7871,-.3672,0;1.736,-.0012,0;;-2.59,-3.509,0;1.736,1.0058,0;-2.5989,-1.4986,0;3.2858,.5023,0;-.8639,-1.5013,0;6.2847,-1.2347,0;5.7947,1.3767,0;2.6938,-.3125,0;-.8653,-.5013,0;-2.5856,-4.509,0;-1.7174,-5.0052,0;.0029,-2,0;-3.4495,-5.0128,0;2.6938,1.3169,0;-2.6033,-.4986,0;-.4337,1.2545,0;-3.8913,-3.2678,0;.868,2.0138,0;-3.899,-1.7633,0;4.5365,-.7956,0;-1.291,-3.2564,0;.8677,-.9978,0;4.5389,1.8048,0;6.791,.5004,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;-1.2987,-.2519,0;

Duplicates CHEMBL5191837_t0;CHEMBL5191837_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191837_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191837_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191837_t0.sdf

Formula	C₂₀H₁₃ClN₄O₄
MW	408.8
InChIKey	KKPYIJHVCRZNMX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	5.4997
PSA	117.68
MR	108.672
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.82707
PM7_Total_Energy_ev	-4820.57248
PM7_Electronic_Energy_ev	-34965.92925
PM7_Dipole_Debye	4.37804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-2.03
PM7_COSMO_Area_square_ang	395.59
PM7_COSMO_Volue_cubic_ang	433.71
PM7_Electron_Affinity_ev	2.03
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-5.636
PM7_Electronigativity_ev	5.636
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	4.404394897393233
OPENEYE_Name	2-chloro-~{N}-[2-(5-methyl-3-pyridyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
SMILES	c1cc2c(cc1NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])nc(o2)c4cc(cnc4)C
Canonical_SMILES	Cc1cncc(c1)c1oc2c(n1)cc(cc2)NC(=O)c1cc(ccc1Cl)[N](=O)O
InChI	1/C20H13ClN4O4/c1-11-6-12(10-22-9-11)20-24-17-7-13(2-5-18(17)29-20)23-19(26)15-8-14(25(27)28)3-4-16(15)21/h2-10H,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H14ClN4O4/c1-11-6-12(10-22-9-11)20-24-17-7-13(2-5-18(17)29-20)23-19(26)15-8-14(25(27)28)3-4-16(15)21/h2-10H,1H3,(H,23,26)(H,27,28)
AuxInfo	1/1/N:20,1,2,4,3,5,7,6,9,8,12,10,14,15,11,17,13,16,19,18,29,21,23,22,24,26,25,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:42nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOClHHHHHHHHHHHHH/rB:;d1;d2;;;;;;d5s8;s6;s5d9;s7;s1d7;s2d6;s3d13;s4d11;s10;s11;s12;d8s9;s13d18;s14s19;s15;s24;d19;d24;s16s18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s23;/rC:0,1.0058,0;-3.4597,-3.0153,0;.868,1.5138,0;-3.4641,-2.0101,0;4.7871,-.3629,0;-1.7247,-3.0077,0;.868,-.4978,0;4.7896,1.3722,0;6.291,.5026,0;4.2858,.5024,0;-1.7292,-2.0025,0;5.7871,-.3672,0;1.736,-.0012,0;;-2.59,-3.509,0;1.736,1.0058,0;-2.5989,-1.4986,0;3.2858,.5023,0;-.8639,-1.5013,0;6.2847,-1.2347,0;5.7947,1.3767,0;2.6938,-.3125,0;-.8653,-.5013,0;-2.5856,-4.509,0;-1.7174,-5.0052,0;.0029,-2,0;-3.4495,-5.0128,0;2.6938,1.3169,0;-2.6033,-.4986,0;-.4337,1.2545,0;-3.8913,-3.2678,0;.868,2.0138,0;-3.899,-1.7633,0;4.5365,-.7956,0;-1.291,-3.2564,0;.8677,-.9978,0;4.5389,1.8048,0;6.791,.5004,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5191837_t0;CHEMBL5191837_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191837_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191837_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191837_t0.sdf