CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04049 (4346)

Formula C₂₅H₂₁N₃O₃

MW 411.46

InChIKey CJIIERPDFZUYPI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.3998

PSA 95.34

MR 119.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.17987

PM7_Total_Energy_ev -4797.80275

PM7_Electronic_Energy_ev -40844.27766

PM7_Dipole_Debye 5.65596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 399.9

PM7_COSMO_Volue_cubic_ang 500.1

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.911482182905557

OPENEYE_Name ~{N}-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide

SMILES c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O

InChI 1/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)/f/h28H

InChI_3D 1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,24,25,14,16,17,15,19,18,21,20,23,22,26,27,28,31,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;;s4d5;d6s7;s8d9;s10d11;s12d13;d14s15;;s21;;s16s21;s17s23;s14d22;s20d21;s22s23;d23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s28;s30;s31;/rC:5.2051,-2.01,0;4.3398,-2.5113,0;5.2094,-1.01,0;-.861,-1.5012,0;-1.7306,.0001,0;3.47,-2.0075,0;4.3396,-.5062,0;4.3401,4.4976,0;5.2032,2.9926,0;-1.7309,-2.005,0;-2.6005,-.5037,0;5.2121,4.9977,0;6.0752,3.4926,0;0,1.0051,0;-.8653,-.5012,0;3.4655,-1.0024,0;4.3401,3.4976,0;-2.605,-1.5088,0;6.084,4.4977,0;;1.7348,0,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6001,-.5012,0;3.4726,3.0001,0;.8674,1.5126,0;.8674,-.4976,0;2.6023,1.5026,0;1.7406,3.0051,0;-3.4703,-2.01,0;6.9515,4.9952,0;5.6378,-2.2606,0;4.3399,-3.0113,0;5.6431,-.7612,0;-.4273,-1.75,0;-1.7306,.5001,0;3.0374,-2.2582,0;4.3418,-.0062,0;3.9074,4.7482,0;5.2011,2.4926,0;-1.7287,-2.505,0;-3.0331,-.253,0;5.212,5.4977,0;6.5068,3.2401,0;-.4337,1.2538,0;2.3495,-.9339,0;2.8507,-.0685,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;-3.4696,-2.51,0;6.953,5.4952,0;

Duplicates DB04049

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04049.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04049.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04049.sdf

Formula	C₂₅H₂₁N₃O₃
MW	411.46
InChIKey	CJIIERPDFZUYPI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.3998
PSA	95.34
MR	119.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.17987
PM7_Total_Energy_ev	-4797.80275
PM7_Electronic_Energy_ev	-40844.27766
PM7_Dipole_Debye	5.65596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	399.9
PM7_COSMO_Volue_cubic_ang	500.1
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.911482182905557
OPENEYE_Name	~{N}-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
SMILES	c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O
InChI	1/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)/f/h28H
InChI_3D	1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,24,25,14,16,17,15,19,18,21,20,23,22,26,27,28,31,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;;s4d5;d6s7;s8d9;s10d11;s12d13;d14s15;;s21;;s16s21;s17s23;s14d22;s20d21;s22s23;d23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s28;s30;s31;/rC:5.2051,-2.01,0;4.3398,-2.5113,0;5.2094,-1.01,0;-.861,-1.5012,0;-1.7306,.0001,0;3.47,-2.0075,0;4.3396,-.5062,0;4.3401,4.4976,0;5.2032,2.9926,0;-1.7309,-2.005,0;-2.6005,-.5037,0;5.2121,4.9977,0;6.0752,3.4926,0;0,1.0051,0;-.8653,-.5012,0;3.4655,-1.0024,0;4.3401,3.4976,0;-2.605,-1.5088,0;6.084,4.4977,0;;1.7348,0,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6001,-.5012,0;3.4726,3.0001,0;.8674,1.5126,0;.8674,-.4976,0;2.6023,1.5026,0;1.7406,3.0051,0;-3.4703,-2.01,0;6.9515,4.9952,0;5.6378,-2.2606,0;4.3399,-3.0113,0;5.6431,-.7612,0;-.4273,-1.75,0;-1.7306,.5001,0;3.0374,-2.2582,0;4.3418,-.0062,0;3.9074,4.7482,0;5.2011,2.4926,0;-1.7287,-2.505,0;-3.0331,-.253,0;5.212,5.4977,0;6.5068,3.2401,0;-.4337,1.2538,0;2.3495,-.9339,0;2.8507,-.0685,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;-3.4696,-2.51,0;6.953,5.4952,0;
Duplicates	DB04049
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04049.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04049.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04049.sdf