CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187164_t0 (2529062)

Formula C₂₂H₁₆BrN₃O₄

MW 466.29

InChIKey BJSIVXYQIGFUCG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

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 4.28

logP 6.4678

PSA 104.79

MR 118.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.13135

PM7_Total_Energy_ev -4876.22175

PM7_Electronic_Energy_ev -36536.6763

PM7_Dipole_Debye 6.96469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 422.91

PM7_COSMO_Volue_cubic_ang 467.69

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -5.5

PM7_Electronigativity_ev 5.5

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 4.242636746143058

OPENEYE_Name 2-bromo-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

SMILES c1cc(ccc1c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Br)[N+](=O)[O-])CC

Canonical_SMILES CCc1ccc(cc1)c1oc2c(n1)cc(cc2)NC(=O)c1cc(ccc1Br)[N](=O)O

InChI 1/C22H16BrN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H17BrN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)(H,28,29)

AuxInfo 1/1/N:21,22,3,4,1,2,5,6,8,7,10,9,13,11,15,16,12,18,14,17,20,19,30,24,23,25,27,26,28,29/E:(3,4)(5,6)(28,29)/F:m/E:m/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOBrHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s9;s3d4;s10;s5d10;s6d9;s7d14;s8d12;s11;s12;;s13s21;s14d19;s15s20;s16;s25;d20;d25;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;-3.4597,-3.0153,0;.868,1.5138,0;-3.4641,-2.0101,0;-1.7247,-3.0077,0;.868,-.4978,0;4.2858,.5024,0;-1.7292,-2.0025,0;6.2962,.5025,0;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;8.2962,.5026,0;7.2962,.5025,0;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;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;-3.8913,-3.2678,0;.868,2.0138,0;-3.899,-1.7633,0;-1.291,-3.2564,0;.8677,-.9978,0;8.2962,1.0026,0;8.2962,.0026,0;8.7962,.5026,0;7.2962,1.0025,0;7.2962,.0025,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187164_t0;CHEMBL5187164_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187164_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187164_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187164_t0.sdf

Formula	C₂₂H₁₆BrN₃O₄
MW	466.29
InChIKey	BJSIVXYQIGFUCG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
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	4.28
logP	6.4678
PSA	104.79
MR	118.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.13135
PM7_Total_Energy_ev	-4876.22175
PM7_Electronic_Energy_ev	-36536.6763
PM7_Dipole_Debye	6.96469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	422.91
PM7_COSMO_Volue_cubic_ang	467.69
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-5.5
PM7_Electronigativity_ev	5.5
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	4.242636746143058
OPENEYE_Name	2-bromo-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
SMILES	c1cc(ccc1c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Br)[N+](=O)[O-])CC
Canonical_SMILES	CCc1ccc(cc1)c1oc2c(n1)cc(cc2)NC(=O)c1cc(ccc1Br)[N](=O)O
InChI	1/C22H16BrN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H17BrN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)(H,28,29)
AuxInfo	1/1/N:21,22,3,4,1,2,5,6,8,7,10,9,13,11,15,16,12,18,14,17,20,19,30,24,23,25,27,26,28,29/E:(3,4)(5,6)(28,29)/F:m/E:m/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOBrHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s9;s3d4;s10;s5d10;s6d9;s7d14;s8d12;s11;s12;;s13s21;s14d19;s15s20;s16;s25;d20;d25;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;-3.4597,-3.0153,0;.868,1.5138,0;-3.4641,-2.0101,0;-1.7247,-3.0077,0;.868,-.4978,0;4.2858,.5024,0;-1.7292,-2.0025,0;6.2962,.5025,0;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;8.2962,.5026,0;7.2962,.5025,0;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;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;-3.8913,-3.2678,0;.868,2.0138,0;-3.899,-1.7633,0;-1.291,-3.2564,0;.8677,-.9978,0;8.2962,1.0026,0;8.2962,.0026,0;8.7962,.5026,0;7.2962,1.0025,0;7.2962,.0025,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187164_t0;CHEMBL5187164_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187164_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187164_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187164_t0.sdf