CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06210_t1 (5725)

Formula C₂₅H₂₁N₄O₄

MW 441.47

InChIKey SVOQIEJWJCQGDQ-FYGYAGHPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.577

PSA 120.04

MR 126.324

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.95158

PM7_Total_Energy_ev -5278.80951

PM7_Electronic_Energy_ev -43526.38719

PM7_Dipole_Debye 41.61339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.82

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 454.53

PM7_COSMO_Volue_cubic_ang 511.1

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 4.82

PM7_Energy_Gap_ev 5.435

PM7_Global_Hardness_ev 2.7175

PM7_Global_Softness_ev 0.36798528058877644

PM7_Chemical_Potential_ev -2.1025

PM7_Electronigativity_ev 2.1025

PM7_Back_Donation_Energy_ev -0.679375

PM7_Electrophilicity_ev 0.8133406163753449

OPENEYE_Name 3-[3-[(~{E})-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1~{H}-pyrazol-4-yl]azo]-2-hydroxy-phenyl]benzoate

SMILES c1cc(cc(c1)C(=O)[O-])c2cccc(c2O)N=Nc3c([nH]n(c3=O)c4ccc(c(c4)C)C)C

Canonical_SMILES OC(=O)c1cccc(c1)c1cccc(c1O)/N=N/c1c(C)[nH]n(c1=O)c1ccc(c(c1)C)C

InChI 1/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/p-1/fC25H21N4O4/q-1

InChI_3D 1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/b27-26+

AuxInfo 1/1/N:23,24,25,1,2,3,5,4,8,6,7,10,9,14,15,20,11,13,16,12,17,19,18,21,22,29,27,26,28,32,30,31,33/E:(32,33)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;s2;;;s3d9;s4s11;d5s9;s6;s10d14;s7d10;d8;d12s17;;d19;s19;s13;s14;s15;s20;s20;s19;s16s21s26;s17w27;d21;d22;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s32;/rC:-4.9317,-3.8541,0;-.9506,-4.2565,0;-3.9363,-3.9498,0;-1.9456,-4.1565,0;-5.3461,-2.9383,0;1.3645,4.0568,0;1.366,3.0516,0;-.3618,-3.4482,0;-3.7654,-2.2231,0;-.369,3.049,0;-3.351,-3.1389,0;-2.356,-3.2389,0;-4.765,-2.1182,0;.4962,4.553,0;-.3705,4.0542,0;.4993,2.5426,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;1.0015,0,0;-.3065,.9518,0;-5.1773,-1.2071,0;.4947,5.553,0;-1.2366,4.5541,0;1.5883,-.8097,0;1.3133,.9518,0;-.5888,-.8082,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-4.5944,-.3945,0;-2.1796,-1.5084,0;-6.1724,-1.1086,0;-5.2226,-4.2608,0;-.7465,-4.7129,0;-3.7301,-4.4053,0;-2.2383,-4.5619,0;-5.8438,-2.8905,0;1.7967,4.3081,0;1.8001,2.8036,0;.1355,-3.5004,0;-3.4727,-1.8177,0;-.8024,2.7996,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-.9866,4.9871,0;-1.4866,4.1211,0;-1.6696,4.8041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-1.8863,-1.1034,0;

Duplicates DB06210_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t1.sdf

Formula	C₂₅H₂₁N₄O₄
MW	441.47
InChIKey	SVOQIEJWJCQGDQ-FYGYAGHPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.577
PSA	120.04
MR	126.324
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.95158
PM7_Total_Energy_ev	-5278.80951
PM7_Electronic_Energy_ev	-43526.38719
PM7_Dipole_Debye	41.61339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.82
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	454.53
PM7_COSMO_Volue_cubic_ang	511.1
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	4.82
PM7_Energy_Gap_ev	5.435
PM7_Global_Hardness_ev	2.7175
PM7_Global_Softness_ev	0.36798528058877644
PM7_Chemical_Potential_ev	-2.1025
PM7_Electronigativity_ev	2.1025
PM7_Back_Donation_Energy_ev	-0.679375
PM7_Electrophilicity_ev	0.8133406163753449
OPENEYE_Name	3-[3-[(~{E})-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1~{H}-pyrazol-4-yl]azo]-2-hydroxy-phenyl]benzoate
SMILES	c1cc(cc(c1)C(=O)[O-])c2cccc(c2O)N=Nc3c([nH]n(c3=O)c4ccc(c(c4)C)C)C
Canonical_SMILES	OC(=O)c1cccc(c1)c1cccc(c1O)/N=N/c1c(C)[nH]n(c1=O)c1ccc(c(c1)C)C
InChI	1/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/p-1/fC25H21N4O4/q-1
InChI_3D	1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/b27-26+
AuxInfo	1/1/N:23,24,25,1,2,3,5,4,8,6,7,10,9,14,15,20,11,13,16,12,17,19,18,21,22,29,27,26,28,32,30,31,33/E:(32,33)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;s2;;;s3d9;s4s11;d5s9;s6;s10d14;s7d10;d8;d12s17;;d19;s19;s13;s14;s15;s20;s20;s19;s16s21s26;s17w27;d21;d22;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s32;/rC:-4.9317,-3.8541,0;-.9506,-4.2565,0;-3.9363,-3.9498,0;-1.9456,-4.1565,0;-5.3461,-2.9383,0;1.3645,4.0568,0;1.366,3.0516,0;-.3618,-3.4482,0;-3.7654,-2.2231,0;-.369,3.049,0;-3.351,-3.1389,0;-2.356,-3.2389,0;-4.765,-2.1182,0;.4962,4.553,0;-.3705,4.0542,0;.4993,2.5426,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;1.0015,0,0;-.3065,.9518,0;-5.1773,-1.2071,0;.4947,5.553,0;-1.2366,4.5541,0;1.5883,-.8097,0;1.3133,.9518,0;-.5888,-.8082,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-4.5944,-.3945,0;-2.1796,-1.5084,0;-6.1724,-1.1086,0;-5.2226,-4.2608,0;-.7465,-4.7129,0;-3.7301,-4.4053,0;-2.2383,-4.5619,0;-5.8438,-2.8905,0;1.7967,4.3081,0;1.8001,2.8036,0;.1355,-3.5004,0;-3.4727,-1.8177,0;-.8024,2.7996,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-.9866,4.9871,0;-1.4866,4.1211,0;-1.6696,4.8041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-1.8863,-1.1034,0;
Duplicates	DB06210_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t1.sdf