CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194584 (2537203)

Formula C₁₇H₁₇Br₂N₃O₂

MW 455.15

InChIKey YQWKGPHJXLAMOI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.334

PSA 53.6

MR 104.585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.09326

PM7_Total_Energy_ev -3909.73036

PM7_Electronic_Energy_ev -28542.01345

PM7_Dipole_Debye 4.26168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 368

PM7_COSMO_Volue_cubic_ang 418.72

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.670116258064516

OPENEYE_Name ~{N}'-(2,6-dibromophenyl)-4-morpholino-benzohydrazide

SMILES c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)N3CCOCC3)Br

Canonical_SMILES O=C(c1ccc(cc1)N1CCOCC1)NNc1c(Br)cccc1Br

InChI 1/C17H17Br2N3O2/c18-14-2-1-3-15(19)16(14)20-21-17(23)12-4-6-13(7-5-12)22-8-10-24-11-9-22/h1-7,20H,8-11H2,(H,21,23)/f/h21H

InChI_3D 1S/C17H17Br2N3O2/c18-14-2-1-3-15(19)16(14)20-21-17(23)12-4-6-13(7-5-12)22-8-10-24-11-9-22/h1-7,20H,8-11H2,(H,21,23)

AuxInfo 1/1/N:1,6,7,2,3,4,5,14,15,16,17,8,9,11,12,10,13,23,24,19,20,18,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOOBrBrHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;s8;;;s14;s15;s9s14s15;s10;s13s19;d13;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:4.3405,-7.5027,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;4.3347,-6.5027,0;3.4715,-8.0079,0;.8675,-3.5079,0;.8675,-1.4975,0;2.5996,-6.5079,0;3.4686,-6.0027,0;2.5966,-7.513,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;1.7335,-6.0079,0;1.7335,-5.0079,0;.0015,-5.0079,0;.8675,1.5129,0;3.4671,-5.0027,0;1.732,-8.0156,0;4.7746,-7.7508,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;4.7669,-6.2514,0;3.4744,-8.5079,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3005,-6.2579,0;2.1665,-4.7579,0;

Duplicates CHEMBL5194584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194584.sdf

Formula	C₁₇H₁₇Br₂N₃O₂
MW	455.15
InChIKey	YQWKGPHJXLAMOI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.334
PSA	53.6
MR	104.585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.09326
PM7_Total_Energy_ev	-3909.73036
PM7_Electronic_Energy_ev	-28542.01345
PM7_Dipole_Debye	4.26168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	368
PM7_COSMO_Volue_cubic_ang	418.72
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.670116258064516
OPENEYE_Name	~{N}'-(2,6-dibromophenyl)-4-morpholino-benzohydrazide
SMILES	c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)N3CCOCC3)Br
Canonical_SMILES	O=C(c1ccc(cc1)N1CCOCC1)NNc1c(Br)cccc1Br
InChI	1/C17H17Br2N3O2/c18-14-2-1-3-15(19)16(14)20-21-17(23)12-4-6-13(7-5-12)22-8-10-24-11-9-22/h1-7,20H,8-11H2,(H,21,23)/f/h21H
InChI_3D	1S/C17H17Br2N3O2/c18-14-2-1-3-15(19)16(14)20-21-17(23)12-4-6-13(7-5-12)22-8-10-24-11-9-22/h1-7,20H,8-11H2,(H,21,23)
AuxInfo	1/1/N:1,6,7,2,3,4,5,14,15,16,17,8,9,11,12,10,13,23,24,19,20,18,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOOBrBrHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;s8;;;s14;s15;s9s14s15;s10;s13s19;d13;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:4.3405,-7.5027,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;4.3347,-6.5027,0;3.4715,-8.0079,0;.8675,-3.5079,0;.8675,-1.4975,0;2.5996,-6.5079,0;3.4686,-6.0027,0;2.5966,-7.513,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;1.7335,-6.0079,0;1.7335,-5.0079,0;.0015,-5.0079,0;.8675,1.5129,0;3.4671,-5.0027,0;1.732,-8.0156,0;4.7746,-7.7508,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;4.7669,-6.2514,0;3.4744,-8.5079,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3005,-6.2579,0;2.1665,-4.7579,0;
Duplicates	CHEMBL5194584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194584.sdf