CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17141 (13370)

Formula C₂₇H₂₀ClN₃O₂

MW 453.93

InChIKey ZQOBVMHBVWNVBG-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 5.7614

PSA 71.09

MR 129.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.42686

PM7_Total_Energy_ev -5000.15897

PM7_Electronic_Energy_ev -40442.30695

PM7_Dipole_Debye 3.7263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 475.39

PM7_COSMO_Volue_cubic_ang 532.07

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 3.4296178604104037

OPENEYE_Name 2-chloro-6-methyl-~{N}'-[4-methyl-3-[2-(3-quinolyl)ethynyl]benzoyl]benzohydrazide

SMILES C(#Cc1cc(ccc1C)C(=O)NNC(=O)c2c(cccc2Cl)C)c3cc4ccccc4nc3

Canonical_SMILES O=C(c1ccc(c(c1)C#Cc1cnc2c(c1)cccc2)C)NNC(=O)c1c(C)cccc1Cl

InChI 1/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)/f/h30-31H

InChI_3D 1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)

AuxInfo 1/1/N:26,27,3,4,5,8,6,11,10,9,1,7,2,12,13,14,20,21,15,16,17,18,23,22,19,24,25,33,28,29,30,31,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;d5;d7;s4;s5;;;;s1d12s14;s2s13;d6s12;s7d13;;s9d16;s8d19;d10s17;d11s19;s18;s19;s20;s21;d14s22;s24;s25s29;d24;d25;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s29;s30;/rC:4.3437,-.5122,0;5.2069,-1.017,0;;0,1.0089,0;1.7134,-3.7425,0;.8707,-.4993,0;7.7964,-2.5419,0;1.7107,-4.7425,0;7.8051,-1.5367,0;.8707,1.5185,0;2.5867,-3.2448,0;2.6039,-.5053,0;6.0615,-2.527,0;3.4848,1.0014,0;3.4805,-.0073,0;6.0701,-1.5219,0;1.7371,0,0;6.9247,-3.0319,0;3.4458,-4.7522,0;6.9419,-1.0216,0;2.5724,-5.2499,0;1.7414,1.0089,0;3.4573,-3.7471,0;6.9097,-4.7819,0;4.3075,-5.2596,0;6.9505,-.0216,0;2.5654,-6.2499,0;2.6125,1.5125,0;6.0395,-5.2744,0;5.1777,-4.767,0;7.7714,-5.2893,0;4.2989,-6.2596,0;4.3261,-3.252,0;-.4326,-.2506,0;-.4338,1.2576,0;1.2814,-3.4907,0;.8712,-.9993,0;8.2269,-2.7962,0;1.2762,-4.9901,0;8.2409,-1.2917,0;.8707,2.0185,0;2.588,-2.7448,0;2.6011,-1.0053,0;5.6267,-2.7739,0;3.9191,1.2491,0;6.4505,-.0174,0;7.4505,-.0259,0;6.9548,.4783,0;3.0653,-6.2534,0;2.0654,-6.2464,0;2.5618,-6.7499,0;6.0352,-5.7744,0;5.182,-4.2671,0;

Duplicates DB17141

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17141.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17141.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17141.sdf

Formula	C₂₇H₂₀ClN₃O₂
MW	453.93
InChIKey	ZQOBVMHBVWNVBG-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	5.7614
PSA	71.09
MR	129.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.42686
PM7_Total_Energy_ev	-5000.15897
PM7_Electronic_Energy_ev	-40442.30695
PM7_Dipole_Debye	3.7263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	475.39
PM7_COSMO_Volue_cubic_ang	532.07
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	3.4296178604104037
OPENEYE_Name	2-chloro-6-methyl-~{N}'-[4-methyl-3-[2-(3-quinolyl)ethynyl]benzoyl]benzohydrazide
SMILES	C(#Cc1cc(ccc1C)C(=O)NNC(=O)c2c(cccc2Cl)C)c3cc4ccccc4nc3
Canonical_SMILES	O=C(c1ccc(c(c1)C#Cc1cnc2c(c1)cccc2)C)NNC(=O)c1c(C)cccc1Cl
InChI	1/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)/f/h30-31H
InChI_3D	1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
AuxInfo	1/1/N:26,27,3,4,5,8,6,11,10,9,1,7,2,12,13,14,20,21,15,16,17,18,23,22,19,24,25,33,28,29,30,31,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;d5;d7;s4;s5;;;;s1d12s14;s2s13;d6s12;s7d13;;s9d16;s8d19;d10s17;d11s19;s18;s19;s20;s21;d14s22;s24;s25s29;d24;d25;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s29;s30;/rC:4.3437,-.5122,0;5.2069,-1.017,0;;0,1.0089,0;1.7134,-3.7425,0;.8707,-.4993,0;7.7964,-2.5419,0;1.7107,-4.7425,0;7.8051,-1.5367,0;.8707,1.5185,0;2.5867,-3.2448,0;2.6039,-.5053,0;6.0615,-2.527,0;3.4848,1.0014,0;3.4805,-.0073,0;6.0701,-1.5219,0;1.7371,0,0;6.9247,-3.0319,0;3.4458,-4.7522,0;6.9419,-1.0216,0;2.5724,-5.2499,0;1.7414,1.0089,0;3.4573,-3.7471,0;6.9097,-4.7819,0;4.3075,-5.2596,0;6.9505,-.0216,0;2.5654,-6.2499,0;2.6125,1.5125,0;6.0395,-5.2744,0;5.1777,-4.767,0;7.7714,-5.2893,0;4.2989,-6.2596,0;4.3261,-3.252,0;-.4326,-.2506,0;-.4338,1.2576,0;1.2814,-3.4907,0;.8712,-.9993,0;8.2269,-2.7962,0;1.2762,-4.9901,0;8.2409,-1.2917,0;.8707,2.0185,0;2.588,-2.7448,0;2.6011,-1.0053,0;5.6267,-2.7739,0;3.9191,1.2491,0;6.4505,-.0174,0;7.4505,-.0259,0;6.9548,.4783,0;3.0653,-6.2534,0;2.0654,-6.2464,0;2.5618,-6.7499,0;6.0352,-5.7744,0;5.182,-4.2671,0;
Duplicates	DB17141
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17141.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17141.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17141.sdf