CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193384_p7 (2535878)

Formula C₂₁H₃₁ClN₃O₄

MW 424.95

InChIKey JSUJNAHTGOZZMM-PHYQWZENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 2.5052

PSA 92.1

MR 115.988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.87042

PM7_Total_Energy_ev -4996.04071

PM7_Electronic_Energy_ev -38673.3274

PM7_Dipole_Debye 37.85547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev -4.121

PM7_COSMO_Area_square_ang 479.2

PM7_COSMO_Volue_cubic_ang 532.41

PM7_Electron_Affinity_ev 4.121

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -7.3

PM7_Electronigativity_ev 7.3

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 8.381566530355459

OPENEYE_Name (~{S})-3-[2-chloro-3-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenoxy]propyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)CCCOc1cccc(c1Cl)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES C#CC[N@H+](CCCOc1cccc(c1Cl)NC(=O)CCCCCCC(=O)NO)C

InChI 1/C21H30ClN3O4/c1-3-14-25(2)15-9-16-29-18-11-8-10-17(21(18)22)23-19(26)12-6-4-5-7-13-20(27)24-28/h1,8,10-11,28H,4-7,9,12-16H2,2H3,(H,23,26)(H,24,27)/p+1/fC21H31ClN3O4/h23-25H/q+1

InChI_3D 1S/C21H30ClN3O4/c1-3-14-25(2)15-9-16-29-18-11-8-10-17(21(18)22)23-19(26)12-6-4-5-7-13-20(27)24-28/h1,8,10-11,28H,4-7,9,12-16H2,2H3,(H,23,26)(H,24,27)/p+1

AuxInfo 1/1/N:1,11,2,17,18,15,16,3,19,4,5,13,14,12,20,21,6,7,9,10,8,29,22,23,24,25,26,27,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;s2;s9;s10;s13;s14;s15;s16s17;;s19;s19;s6s9;s10;s11s12s20;d9;d10;s23;s7s21;s8;s1;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s24;/rC:7.7868,-1.5177,0;6.9223,-1.0152,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;-8.672,4.9797,0;5.6957,.8545,0;6.0577,-.5126,0;-3.467,1.995,0;-7.8045,4.4822,0;-4.3345,2.4925,0;-6.937,3.9848,0;-5.202,2.9899,0;-6.0695,3.4874,0;3.4641,.995,0;4.3286,.4925,0;2.5995,1.4976,0;-1.735,2.0001,0;-9.5366,4.4771,0;5.1932,-.0101,0;-2.5966,.4976,0;-8.675,5.9797,0;-10.4041,4.9746,0;1.735,2.0001,0;0,3.0104,0;8.2191,-1.769,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.2635,1.1058,0;5.947,1.2868,0;6.128,.6032,0;5.8065,-.9449,0;6.309,-.0803,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-7.5558,4.916,0;-8.0532,4.0485,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-6.6883,4.4186,0;-7.1857,3.5511,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.8208,3.9211,0;-6.3183,3.0536,0;3.2128,.5628,0;3.7154,1.4273,0;4.5799,.9248,0;4.0774,.0602,0;2.3483,1.0653,0;2.8508,1.9299,0;-1.7365,2.5001,0;-9.5351,3.9771,0;-10.8363,4.7233,0;4.9419,-.4423,0;

Duplicates CHEMBL5193384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p7.sdf

Formula	C₂₁H₃₁ClN₃O₄
MW	424.95
InChIKey	JSUJNAHTGOZZMM-PHYQWZENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	2.5052
PSA	92.1
MR	115.988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.87042
PM7_Total_Energy_ev	-4996.04071
PM7_Electronic_Energy_ev	-38673.3274
PM7_Dipole_Debye	37.85547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	-4.121
PM7_COSMO_Area_square_ang	479.2
PM7_COSMO_Volue_cubic_ang	532.41
PM7_Electron_Affinity_ev	4.121
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-7.3
PM7_Electronigativity_ev	7.3
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	8.381566530355459
OPENEYE_Name	(~{S})-3-[2-chloro-3-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenoxy]propyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)CCCOc1cccc(c1Cl)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	C#CC[N@H+](CCCOc1cccc(c1Cl)NC(=O)CCCCCCC(=O)NO)C
InChI	1/C21H30ClN3O4/c1-3-14-25(2)15-9-16-29-18-11-8-10-17(21(18)22)23-19(26)12-6-4-5-7-13-20(27)24-28/h1,8,10-11,28H,4-7,9,12-16H2,2H3,(H,23,26)(H,24,27)/p+1/fC21H31ClN3O4/h23-25H/q+1
InChI_3D	1S/C21H30ClN3O4/c1-3-14-25(2)15-9-16-29-18-11-8-10-17(21(18)22)23-19(26)12-6-4-5-7-13-20(27)24-28/h1,8,10-11,28H,4-7,9,12-16H2,2H3,(H,23,26)(H,24,27)/p+1
AuxInfo	1/1/N:1,11,2,17,18,15,16,3,19,4,5,13,14,12,20,21,6,7,9,10,8,29,22,23,24,25,26,27,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;s2;s9;s10;s13;s14;s15;s16s17;;s19;s19;s6s9;s10;s11s12s20;d9;d10;s23;s7s21;s8;s1;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s24;/rC:7.7868,-1.5177,0;6.9223,-1.0152,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;-8.672,4.9797,0;5.6957,.8545,0;6.0577,-.5126,0;-3.467,1.995,0;-7.8045,4.4822,0;-4.3345,2.4925,0;-6.937,3.9848,0;-5.202,2.9899,0;-6.0695,3.4874,0;3.4641,.995,0;4.3286,.4925,0;2.5995,1.4976,0;-1.735,2.0001,0;-9.5366,4.4771,0;5.1932,-.0101,0;-2.5966,.4976,0;-8.675,5.9797,0;-10.4041,4.9746,0;1.735,2.0001,0;0,3.0104,0;8.2191,-1.769,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.2635,1.1058,0;5.947,1.2868,0;6.128,.6032,0;5.8065,-.9449,0;6.309,-.0803,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-7.5558,4.916,0;-8.0532,4.0485,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-6.6883,4.4186,0;-7.1857,3.5511,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.8208,3.9211,0;-6.3183,3.0536,0;3.2128,.5628,0;3.7154,1.4273,0;4.5799,.9248,0;4.0774,.0602,0;2.3483,1.0653,0;2.8508,1.9299,0;-1.7365,2.5001,0;-9.5351,3.9771,0;-10.8363,4.7233,0;4.9419,-.4423,0;
Duplicates	CHEMBL5193384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p7.sdf