CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06210_t0 (5724)

Formula C₂₅H₂₂N₄O₄

MW 442.47

InChIKey XDXWLKQMMKQXPV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 6.05

logP 4.1384

PSA 114.59

MR 135.157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.46282

PM7_Total_Energy_ev -5291.92756

PM7_Electronic_Energy_ev -43364.98718

PM7_Dipole_Debye 2.94887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 459.79

PM7_COSMO_Volue_cubic_ang 514.6

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.26042189679219

OPENEYE_Name 3-[3-[(2~{Z})-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]hydrazino]-2-hydroxy-phenyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)c2cccc(c2O)NN=C3C(=NN(C3=O)c4ccc(c(c4)C)C)C

Canonical_SMILES OC(=O)c1cccc(c1)c1cccc(c1O)N/N=C1/C(=NN(C1=O)c1ccc(c(c1)C)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/h4-13,26,30H,1-3H3,(H,32,33)/f/h32H

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/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-

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:23,24,25,1,2,3,5,4,8,6,7,10,9,14,15,20,11,13,16,12,17,19,18,21,22,29,27,26,28,32,30,33,31/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;s2;;;s3d9;s4s11;d5s9;s6;s10d14;s7d10;d8;d12s17;;s19;s19;s13;s14;s15;s20;d20;w19;s16s21s26;s17s27;d21;d22;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s32;s33;/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;3.4374,2.5504,0;2.4809,2.2411,0;-.3618,-3.4482,0;-3.7654,-2.2231,0;3.0148,.5903,0;-3.351,-3.1389,0;-2.356,-3.2389,0;-4.765,-2.1182,0;4.1777,1.8781,0;3.9712,.8996,0;2.2648,1.2595,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;-.3065,.9518,0;1.0015,0,0;-5.1773,-1.2071,0;5.1292,2.1857,0;4.7144,.2305,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;-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;3.5427,3.0392,0;2.1108,2.5773,0;.1355,-3.5004,0;-3.4727,-1.8177,0;2.9116,.101,0;5.283,1.71,0;4.9753,2.6615,0;5.6049,2.3396,0;4.3798,-.1411,0;5.0489,.6021,0;5.086,-.1041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;-1.8863,-1.1034,0;-6.3785,-.653,0;

Duplicates DB06210_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t0.sdf

Formula	C₂₅H₂₂N₄O₄
MW	442.47
InChIKey	XDXWLKQMMKQXPV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	6.05
logP	4.1384
PSA	114.59
MR	135.157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.46282
PM7_Total_Energy_ev	-5291.92756
PM7_Electronic_Energy_ev	-43364.98718
PM7_Dipole_Debye	2.94887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	459.79
PM7_COSMO_Volue_cubic_ang	514.6
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.26042189679219
OPENEYE_Name	3-[3-[(2~{Z})-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]hydrazino]-2-hydroxy-phenyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2cccc(c2O)NN=C3C(=NN(C3=O)c4ccc(c(c4)C)C)C
Canonical_SMILES	OC(=O)c1cccc(c1)c1cccc(c1O)N/N=C1/C(=NN(C1=O)c1ccc(c(c1)C)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/h4-13,26,30H,1-3H3,(H,32,33)/f/h32H
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/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-
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:23,24,25,1,2,3,5,4,8,6,7,10,9,14,15,20,11,13,16,12,17,19,18,21,22,29,27,26,28,32,30,33,31/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;s2;;;s3d9;s4s11;d5s9;s6;s10d14;s7d10;d8;d12s17;;s19;s19;s13;s14;s15;s20;d20;w19;s16s21s26;s17s27;d21;d22;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s32;s33;/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;3.4374,2.5504,0;2.4809,2.2411,0;-.3618,-3.4482,0;-3.7654,-2.2231,0;3.0148,.5903,0;-3.351,-3.1389,0;-2.356,-3.2389,0;-4.765,-2.1182,0;4.1777,1.8781,0;3.9712,.8996,0;2.2648,1.2595,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;;-.3065,.9518,0;1.0015,0,0;-5.1773,-1.2071,0;5.1292,2.1857,0;4.7144,.2305,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;-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;3.5427,3.0392,0;2.1108,2.5773,0;.1355,-3.5004,0;-3.4727,-1.8177,0;2.9116,.101,0;5.283,1.71,0;4.9753,2.6615,0;5.6049,2.3396,0;4.3798,-.1411,0;5.0489,.6021,0;5.086,-.1041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;-1.8863,-1.1034,0;-6.3785,-.653,0;
Duplicates	DB06210_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06210_t0.sdf