CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193681_p7 (2536203)

Formula C₂₀H₁₉N₄O₄

MW 379.39

InChIKey RZZMHNZNTPBNBB-KNVNZRPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.57718

PSA 108.96

MR 103.32

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.92364

PM7_Total_Energy_ev -4628.20563

PM7_Electronic_Energy_ev -36914.22646

PM7_Dipole_Debye 15.98549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.033

PM7_LUMO_Energy_ev -6.058

PM7_COSMO_Area_square_ang 386.66

PM7_COSMO_Volue_cubic_ang 440.27

PM7_Electron_Affinity_ev 6.058

PM7_Ionization_Energy_ev 11.033

PM7_Energy_Gap_ev 4.975

PM7_Global_Hardness_ev 2.4875

PM7_Global_Softness_ev 0.4020100502512563

PM7_Chemical_Potential_ev -8.5455

PM7_Electronigativity_ev 8.5455

PM7_Back_Donation_Energy_ev -0.621875

PM7_Electrophilicity_ev 14.678506582914572

OPENEYE_Name 2-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]ethanehydroxamic acid

SMILES C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCC(=O)NO)OC)C

Canonical_SMILES ONC(=O)COc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)C

InChI 1/C20H18N4O4/c1-24(17-9-13(11-21)22-16-6-4-3-5-15(16)17)14-7-8-18(27-2)19(10-14)28-12-20(25)23-26/h3-10,26H,12H2,1-2H3,(H,23,25)/p+1/fC20H19N4O4/h22-23H/q+1

InChI_3D 1S/C20H18N4O4/c1-24(17-9-13(11-21)22-16-6-4-3-5-15(16)17)14-7-8-18(27-2)19(10-14)28-12-20(25)23-26/h3-10,26H,12H2,1-2H3,(H,23,25)/p+1

AuxInfo 1/1/N:18,19,2,3,4,5,6,7,8,9,1,20,10,13,11,12,14,15,16,17,21,22,23,24,25,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;s17;t1;d10s12;s17;s13s14s18;d17;s23;s15s19;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s23;s26;s22;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7601,0;4.3143,-4.2687,0;3.4805,-.0073,0;4.3314,-2.2636,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;5.2013,-2.7672,0;7.7958,-3.2854,0;1.7253,-2.7504,0;6.0393,-5.2808,0;6.9333,-2.7793,0;5.2222,1.9921,0;2.6125,1.5125,0;7.7888,-4.2854,0;2.5941,-2.2553,0;8.6653,-2.7915,0;8.6513,-4.7915,0;6.0493,-4.2808,0;6.0708,-2.2733,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0185,-4.0071,0;4.3101,-4.7687,0;3.9121,-.2597,0;4.3334,-1.7636,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5394,-5.2758,0;6.5393,-5.2858,0;6.0344,-5.7808,0;7.1864,-2.3481,0;6.6803,-3.2106,0;7.354,-4.5323,0;8.6478,-5.2914,0;2.614,2.0125,0;

Duplicates CHEMBL5193681_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193681_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193681_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193681_p7.sdf

Formula	C₂₀H₁₉N₄O₄
MW	379.39
InChIKey	RZZMHNZNTPBNBB-KNVNZRPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.57718
PSA	108.96
MR	103.32
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.92364
PM7_Total_Energy_ev	-4628.20563
PM7_Electronic_Energy_ev	-36914.22646
PM7_Dipole_Debye	15.98549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.033
PM7_LUMO_Energy_ev	-6.058
PM7_COSMO_Area_square_ang	386.66
PM7_COSMO_Volue_cubic_ang	440.27
PM7_Electron_Affinity_ev	6.058
PM7_Ionization_Energy_ev	11.033
PM7_Energy_Gap_ev	4.975
PM7_Global_Hardness_ev	2.4875
PM7_Global_Softness_ev	0.4020100502512563
PM7_Chemical_Potential_ev	-8.5455
PM7_Electronigativity_ev	8.5455
PM7_Back_Donation_Energy_ev	-0.621875
PM7_Electrophilicity_ev	14.678506582914572
OPENEYE_Name	2-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]ethanehydroxamic acid
SMILES	C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCC(=O)NO)OC)C
Canonical_SMILES	ONC(=O)COc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)C
InChI	1/C20H18N4O4/c1-24(17-9-13(11-21)22-16-6-4-3-5-15(16)17)14-7-8-18(27-2)19(10-14)28-12-20(25)23-26/h3-10,26H,12H2,1-2H3,(H,23,25)/p+1/fC20H19N4O4/h22-23H/q+1
InChI_3D	1S/C20H18N4O4/c1-24(17-9-13(11-21)22-16-6-4-3-5-15(16)17)14-7-8-18(27-2)19(10-14)28-12-20(25)23-26/h3-10,26H,12H2,1-2H3,(H,23,25)/p+1
AuxInfo	1/1/N:18,19,2,3,4,5,6,7,8,9,1,20,10,13,11,12,14,15,16,17,21,22,23,24,25,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;s17;t1;d10s12;s17;s13s14s18;d17;s23;s15s19;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s23;s26;s22;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7601,0;4.3143,-4.2687,0;3.4805,-.0073,0;4.3314,-2.2636,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;5.2013,-2.7672,0;7.7958,-3.2854,0;1.7253,-2.7504,0;6.0393,-5.2808,0;6.9333,-2.7793,0;5.2222,1.9921,0;2.6125,1.5125,0;7.7888,-4.2854,0;2.5941,-2.2553,0;8.6653,-2.7915,0;8.6513,-4.7915,0;6.0493,-4.2808,0;6.0708,-2.2733,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0185,-4.0071,0;4.3101,-4.7687,0;3.9121,-.2597,0;4.3334,-1.7636,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5394,-5.2758,0;6.5393,-5.2858,0;6.0344,-5.7808,0;7.1864,-2.3481,0;6.6803,-3.2106,0;7.354,-4.5323,0;8.6478,-5.2914,0;2.614,2.0125,0;
Duplicates	CHEMBL5193681_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193681_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193681_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193681_p7.sdf