CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197929_p7 (2540835)

Formula C₂₃H₂₁N₄O₃

MW 401.44

InChIKey MBOVVTFPEMRBJD-FDUKNMHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.33008

PSA 99.73

MR 114.377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.26896

PM7_Total_Energy_ev -4728.13314

PM7_Electronic_Energy_ev -41881.26506

PM7_Dipole_Debye 5.1302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev -5.46

PM7_COSMO_Area_square_ang 383.89

PM7_COSMO_Volue_cubic_ang 483.64

PM7_Electron_Affinity_ev 5.46

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 5.252

PM7_Global_Hardness_ev 2.626

PM7_Global_Softness_ev 0.38080731150038083

PM7_Chemical_Potential_ev -8.086

PM7_Electronigativity_ev 8.086

PM7_Back_Donation_Energy_ev -0.6565

PM7_Electrophilicity_ev 12.449237623762377

OPENEYE_Name 5-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenyl]pent-4-ynehydroxamic acid

SMILES C(#CCCC(=O)NO)c1cc(ccc1OC)N(c2cc([nH+]c3c2cccc3)C#N)C

Canonical_SMILES ONC(=O)CCC#Cc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)C

InChI 1/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28)/p+1/fC23H21N4O3/h25-26H/q+1

InChI_3D 1S/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28)/p+1

AuxInfo 1/1/N:20,21,2,4,5,22,1,6,7,23,8,9,10,11,3,12,13,16,14,15,17,18,19,24,25,26,27,28,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s4;s5;;d8;;;s1s10;s3s11;d6;d7s14;s8d10;d11s14;s9d12;;;;s2;s19s22;t3;d13s15;s19;s16s17s20;d19;s26;s18s21;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;s25;/rC:6.0598,-2.2721,0;6.9271,-1.7744,0;4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4489,-3.7601,0;4.3166,-4.2675,0;4.3248,-2.2624,0;3.4805,-.0073,0;5.1925,-2.7698,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1928,-3.775,0;9.5291,-.2812,0;1.7253,-2.7504,0;6.0504,-5.2798,0;7.7945,-1.2767,0;8.6618,-.7789,0;5.2222,1.9921,0;2.6125,1.5125,0;10.3939,-.7835,0;2.5941,-2.2553,0;9.5318,.7188,0;11.2612,-.2858,0;6.056,-4.2798,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0141,-4.007,0;4.3123,-4.7675,0;4.3268,-1.7624,0;3.9121,-.2597,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5505,-5.277,0;6.5504,-5.2826,0;6.0477,-5.7798,0;8.0433,-1.7103,0;7.5456,-.843,0;8.4129,-.3453,0;8.9107,-1.2126,0;10.3925,-1.2835,0;11.6935,-.5369,0;2.614,2.0125,0;

Duplicates CHEMBL5197929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197929_p7.sdf

Formula	C₂₃H₂₁N₄O₃
MW	401.44
InChIKey	MBOVVTFPEMRBJD-FDUKNMHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.33008
PSA	99.73
MR	114.377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.26896
PM7_Total_Energy_ev	-4728.13314
PM7_Electronic_Energy_ev	-41881.26506
PM7_Dipole_Debye	5.1302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	-5.46
PM7_COSMO_Area_square_ang	383.89
PM7_COSMO_Volue_cubic_ang	483.64
PM7_Electron_Affinity_ev	5.46
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	5.252
PM7_Global_Hardness_ev	2.626
PM7_Global_Softness_ev	0.38080731150038083
PM7_Chemical_Potential_ev	-8.086
PM7_Electronigativity_ev	8.086
PM7_Back_Donation_Energy_ev	-0.6565
PM7_Electrophilicity_ev	12.449237623762377
OPENEYE_Name	5-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenyl]pent-4-ynehydroxamic acid
SMILES	C(#CCCC(=O)NO)c1cc(ccc1OC)N(c2cc([nH+]c3c2cccc3)C#N)C
Canonical_SMILES	ONC(=O)CCC#Cc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)C
InChI	1/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28)/p+1/fC23H21N4O3/h25-26H/q+1
InChI_3D	1S/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28)/p+1
AuxInfo	1/1/N:20,21,2,4,5,22,1,6,7,23,8,9,10,11,3,12,13,16,14,15,17,18,19,24,25,26,27,28,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s4;s5;;d8;;;s1s10;s3s11;d6;d7s14;s8d10;d11s14;s9d12;;;;s2;s19s22;t3;d13s15;s19;s16s17s20;d19;s26;s18s21;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;s25;/rC:6.0598,-2.2721,0;6.9271,-1.7744,0;4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4489,-3.7601,0;4.3166,-4.2675,0;4.3248,-2.2624,0;3.4805,-.0073,0;5.1925,-2.7698,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1928,-3.775,0;9.5291,-.2812,0;1.7253,-2.7504,0;6.0504,-5.2798,0;7.7945,-1.2767,0;8.6618,-.7789,0;5.2222,1.9921,0;2.6125,1.5125,0;10.3939,-.7835,0;2.5941,-2.2553,0;9.5318,.7188,0;11.2612,-.2858,0;6.056,-4.2798,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0141,-4.007,0;4.3123,-4.7675,0;4.3268,-1.7624,0;3.9121,-.2597,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5505,-5.277,0;6.5504,-5.2826,0;6.0477,-5.7798,0;8.0433,-1.7103,0;7.5456,-.843,0;8.4129,-.3453,0;8.9107,-1.2126,0;10.3925,-1.2835,0;11.6935,-.5369,0;2.614,2.0125,0;
Duplicates	CHEMBL5197929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197929_p7.sdf