CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193384_p0 (2535877)

Formula C₂₁H₃₀ClN₃O₄

MW 423.94

InChIKey JSUJNAHTGOZZMM-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.9223

PSA 90.9

MR 114.73

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.56336

PM7_Total_Energy_ev -4988.81725

PM7_Electronic_Energy_ev -38141.46826

PM7_Dipole_Debye 6.3142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 479.56

PM7_COSMO_Volue_cubic_ang 530.52

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.5684155602143024

OPENEYE_Name ~{N}-[2-chloro-3-[3-[methyl(prop-2-ynyl)amino]propoxy]phenyl]-8-(hydroxyamino)-8-oxo-octanamide

SMILES C#CCN(C)CCCOc1cccc(c1Cl)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES C#CCN(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)/f/h23-24H

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)

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:59cCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3493,7.4925,0;3.4818,6.995,0;;-.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;.8823,6.5027,0;2.6143,6.4976,0;-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;1.7409,4.0001,0;1.7438,5.0001,0;1.7379,3.0001,0;-1.735,2.0001,0;-9.5366,4.4771,0;1.7468,6.0001,0;-2.5966,.4976,0;-8.675,5.9797,0;-10.4041,4.9746,0;1.735,2.0001,0;0,3.0104,0;4.783,7.7412,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.631,6.0704,0;.45,6.754,0;1.1335,6.935,0;2.863,6.0638,0;2.3656,6.9313,0;-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;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.7365,2.5001,0;-9.5351,3.9771,0;-10.8363,4.7233,0;

Duplicates CHEMBL5193384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p0.sdf

Formula	C₂₁H₃₀ClN₃O₄
MW	423.94
InChIKey	JSUJNAHTGOZZMM-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.9223
PSA	90.9
MR	114.73
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.56336
PM7_Total_Energy_ev	-4988.81725
PM7_Electronic_Energy_ev	-38141.46826
PM7_Dipole_Debye	6.3142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	479.56
PM7_COSMO_Volue_cubic_ang	530.52
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.5684155602143024
OPENEYE_Name	~{N}-[2-chloro-3-[3-[methyl(prop-2-ynyl)amino]propoxy]phenyl]-8-(hydroxyamino)-8-oxo-octanamide
SMILES	C#CCN(C)CCCOc1cccc(c1Cl)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	C#CCN(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)/f/h23-24H
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)
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:59cCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3493,7.4925,0;3.4818,6.995,0;;-.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;.8823,6.5027,0;2.6143,6.4976,0;-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;1.7409,4.0001,0;1.7438,5.0001,0;1.7379,3.0001,0;-1.735,2.0001,0;-9.5366,4.4771,0;1.7468,6.0001,0;-2.5966,.4976,0;-8.675,5.9797,0;-10.4041,4.9746,0;1.735,2.0001,0;0,3.0104,0;4.783,7.7412,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.631,6.0704,0;.45,6.754,0;1.1335,6.935,0;2.863,6.0638,0;2.3656,6.9313,0;-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;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.7365,2.5001,0;-9.5351,3.9771,0;-10.8363,4.7233,0;
Duplicates	CHEMBL5193384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193384_p0.sdf