CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16184_t1 (12893)

Formula C₂₅H₂₁N₄O₅

MW 457.46

InChIKey YATJUTCKRWETAB-IWYFFIKCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.432

PSA 133.18

MR 126.09

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.43891

PM7_Total_Energy_ev -5573.39266

PM7_Electronic_Energy_ev -45895.69885

PM7_Dipole_Debye 46.08009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.172

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 458.09

PM7_COSMO_Volue_cubic_ang 515.36

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 5.172

PM7_Energy_Gap_ev 5.782

PM7_Global_Hardness_ev 2.891

PM7_Global_Softness_ev 0.3459010722933241

PM7_Chemical_Potential_ev -2.281

PM7_Electronigativity_ev 2.281

PM7_Back_Donation_Energy_ev -0.72275

PM7_Electrophilicity_ev 0.899854894500173

OPENEYE_Name 5-[2-hydroxy-3-[(~{E})-(5-methyl-3-oxo-2-tetralin-6-yl-1~{H}-pyrazol-4-yl)azo]phenyl]furan-2-carboxylate

SMILES c1cc(c(c(c1)N=Nc2c([nH]n(c2=O)c3ccc4c(c3)CCCC4)C)O)c5ccc(o5)C(=O)[O-]

Canonical_SMILES Oc1c(cccc1c1ccc(o1)C(=O)O)/N=Nc1c(C)[nH]n(c1=O)c1ccc2c(c1)CCCC2

InChI 1/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33)/p-1/fC25H21N4O5/q-1

InChI_3D 1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33)/b27-26+

AuxInfo 1/1/N:25,23,24,1,21,22,2,5,3,4,6,7,8,18,10,11,12,9,13,15,16,17,14,19,20,29,27,26,28,33,30,31,34,32/E:(32,33)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;;s2;s3;s8d10;s4d8;d5;d9s13;d6s9;d7;;d17;s17;s16;s10;s11;s21;s22s23;s18;s18;s17;s12s19s26;s13w27;d19;d20;s15s16;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s33;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;1.3694,4.0448,0;1.3709,3.0443,0;-.3618,-3.4482,0;-3.8523,-2.2737,0;-4.831,-2.486,0;-.3738,3.0415,0;-2.356,-3.2389,0;.5044,4.5498,0;-.3666,4.047,0;.4993,2.5426,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;-3.351,-3.1389,0;-4.934,-3.4823,0;;1.0015,0,0;-.3065,.9518,0;-5.7986,-3.9847,0;.5045,5.5499,0;-1.2374,4.5443,0;-.3643,6.0548,0;-1.2353,5.552,0;1.5883,-.8097,0;1.3133,.9518,0;-.5888,-.8082,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-6.666,-3.4871,0;-4.0147,-3.8874,0;-2.1796,-1.5084,0;-5.7958,-4.9847,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;1.8029,4.2941,0;1.8039,2.7943,0;.1355,-3.5004,0;-3.6502,-1.8163,0;-5.2036,-2.1526,0;-.8071,2.7921,0;.6764,6.0194,0;.9968,5.4625,0;-1.4073,4.0741,0;-1.7298,4.6311,0;-.6853,6.4381,0;-.0421,6.4372,0;-1.7278,5.4659,0;-1.4059,6.022,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-2.6769,-1.4569,0;

Duplicates DB16184_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t1.sdf

Formula	C₂₅H₂₁N₄O₅
MW	457.46
InChIKey	YATJUTCKRWETAB-IWYFFIKCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.432
PSA	133.18
MR	126.09
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.43891
PM7_Total_Energy_ev	-5573.39266
PM7_Electronic_Energy_ev	-45895.69885
PM7_Dipole_Debye	46.08009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.172
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	458.09
PM7_COSMO_Volue_cubic_ang	515.36
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	5.172
PM7_Energy_Gap_ev	5.782
PM7_Global_Hardness_ev	2.891
PM7_Global_Softness_ev	0.3459010722933241
PM7_Chemical_Potential_ev	-2.281
PM7_Electronigativity_ev	2.281
PM7_Back_Donation_Energy_ev	-0.72275
PM7_Electrophilicity_ev	0.899854894500173
OPENEYE_Name	5-[2-hydroxy-3-[(~{E})-(5-methyl-3-oxo-2-tetralin-6-yl-1~{H}-pyrazol-4-yl)azo]phenyl]furan-2-carboxylate
SMILES	c1cc(c(c(c1)N=Nc2c([nH]n(c2=O)c3ccc4c(c3)CCCC4)C)O)c5ccc(o5)C(=O)[O-]
Canonical_SMILES	Oc1c(cccc1c1ccc(o1)C(=O)O)/N=Nc1c(C)[nH]n(c1=O)c1ccc2c(c1)CCCC2
InChI	1/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33)/p-1/fC25H21N4O5/q-1
InChI_3D	1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,28,30H,2-3,5-6H2,1H3,(H,32,33)/b27-26+
AuxInfo	1/1/N:25,23,24,1,21,22,2,5,3,4,6,7,8,18,10,11,12,9,13,15,16,17,14,19,20,29,27,26,28,33,30,31,34,32/E:(32,33)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;;s2;s3;s8d10;s4d8;d5;d9s13;d6s9;d7;;d17;s17;s16;s10;s11;s21;s22s23;s18;s18;s17;s12s19s26;s13w27;d19;d20;s15s16;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s33;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;1.3694,4.0448,0;1.3709,3.0443,0;-.3618,-3.4482,0;-3.8523,-2.2737,0;-4.831,-2.486,0;-.3738,3.0415,0;-2.356,-3.2389,0;.5044,4.5498,0;-.3666,4.047,0;.4993,2.5426,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;-3.351,-3.1389,0;-4.934,-3.4823,0;;1.0015,0,0;-.3065,.9518,0;-5.7986,-3.9847,0;.5045,5.5499,0;-1.2374,4.5443,0;-.3643,6.0548,0;-1.2353,5.552,0;1.5883,-.8097,0;1.3133,.9518,0;-.5888,-.8082,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-6.666,-3.4871,0;-4.0147,-3.8874,0;-2.1796,-1.5084,0;-5.7958,-4.9847,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;1.8029,4.2941,0;1.8039,2.7943,0;.1355,-3.5004,0;-3.6502,-1.8163,0;-5.2036,-2.1526,0;-.8071,2.7921,0;.6764,6.0194,0;.9968,5.4625,0;-1.4073,4.0741,0;-1.7298,4.6311,0;-.6853,6.4381,0;-.0421,6.4372,0;-1.7278,5.4659,0;-1.4059,6.022,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-2.6769,-1.4569,0;
Duplicates	DB16184_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t1.sdf