CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17959 (6735)

Formula C₂₅H₂₁N₃O₂

MW 395.46

InChIKey GLNOCHFLWSMEDS-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.6942

PSA 75.11

MR 117.744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.57691

PM7_Total_Energy_ev -4502.3892

PM7_Electronic_Energy_ev -38268.09107

PM7_Dipole_Debye 5.1083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 394.16

PM7_COSMO_Volue_cubic_ang 488.43

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.897045103413905

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

SMILES c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccccc4

Canonical_SMILES O=C(Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O)Cc1ccccc1

InChI 1/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)/f/h28H

InChI_3D 1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,24,25,15,17,18,16,19,21,20,23,22,26,27,28,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;d9s10;d11s12;s13d14;d15s16;;s21;;s17s21;s18s23;s15d22;s20d21;s22s23;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s28;s30;/rC:5.2051,-2.01,0;6.084,4.4977,0;4.3398,-2.5113,0;5.2094,-1.01,0;6.0841,3.4977,0;5.2209,5.0028,0;-.861,-1.5012,0;-1.7306,.0001,0;3.47,-2.0075,0;4.3396,-.5062,0;5.2121,2.9976,0;4.3489,4.5027,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;3.4655,-1.0024,0;4.3401,3.4976,0;-2.605,-1.5088,0;;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;5.6378,-2.2606,0;6.5178,4.7465,0;4.3399,-3.0113,0;5.6431,-.7612,0;6.5167,3.2471,0;5.2231,5.5028,0;-.4273,-1.75,0;-1.7306,.5001,0;3.0374,-2.2582,0;4.3418,-.0062,0;5.2121,2.4976,0;3.9174,4.7552,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.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;

Duplicates ChEBI17959

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17959.sdf

Formula	C₂₅H₂₁N₃O₂
MW	395.46
InChIKey	GLNOCHFLWSMEDS-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.6942
PSA	75.11
MR	117.744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.57691
PM7_Total_Energy_ev	-4502.3892
PM7_Electronic_Energy_ev	-38268.09107
PM7_Dipole_Debye	5.1083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	394.16
PM7_COSMO_Volue_cubic_ang	488.43
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.897045103413905
OPENEYE_Name	~{N}-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccccc4
Canonical_SMILES	O=C(Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O)Cc1ccccc1
InChI	1/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)/f/h28H
InChI_3D	1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,24,25,15,17,18,16,19,21,20,23,22,26,27,28,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;d9s10;d11s12;s13d14;d15s16;;s21;;s17s21;s18s23;s15d22;s20d21;s22s23;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s28;s30;/rC:5.2051,-2.01,0;6.084,4.4977,0;4.3398,-2.5113,0;5.2094,-1.01,0;6.0841,3.4977,0;5.2209,5.0028,0;-.861,-1.5012,0;-1.7306,.0001,0;3.47,-2.0075,0;4.3396,-.5062,0;5.2121,2.9976,0;4.3489,4.5027,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;3.4655,-1.0024,0;4.3401,3.4976,0;-2.605,-1.5088,0;;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;5.6378,-2.2606,0;6.5178,4.7465,0;4.3399,-3.0113,0;5.6431,-.7612,0;6.5167,3.2471,0;5.2231,5.5028,0;-.4273,-1.75,0;-1.7306,.5001,0;3.0374,-2.2582,0;4.3418,-.0062,0;5.2121,2.4976,0;3.9174,4.7552,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.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;
Duplicates	ChEBI17959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17959.sdf