CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105370 (5570)

Formula C₂₆H₂₆N₄O₆

MW 490.51

InChIKey IQOUIEMZSXLIFL-LWTBUMGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.564

PSA 152.69

MR 134.375

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.43434

PM7_Total_Energy_ev -6060.71879

PM7_Electronic_Energy_ev -53663.85395

PM7_Dipole_Debye 5.70517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 492.35

PM7_COSMO_Volue_cubic_ang 577.54

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 2.758085003905233

OPENEYE_Name (2~{S})-2-[[4-[(2-ethyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)CC

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CC

InChI 1/C26H26N4O6/c1-3-13-30(15-16-5-10-20-19(14-16)25(34)29-22(4-2)27-20)18-8-6-17(7-9-18)24(33)28-21(26(35)36)11-12-23(31)32/h1,5-10,14,21H,4,11-13,15H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/f/h28-29,31,35H

InChI_3D 1S/C26H26N4O6/c1-3-13-30(15-16-5-10-20-19(14-16)25(34)29-22(4-2)27-20)18-8-6-17(7-9-18)24(33)28-21(26(35)36)11-12-23(31)32/h1,5-10,14,21H,4,11-13,15H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/t21-/m0/s1

AuxInfo 1/1/N:1,20,2,23,5,3,4,7,8,6,25,24,21,9,22,12,11,14,10,13,26,16,18,17,15,19,27,29,28,30,33,35,32,31,34,36/E:(6,7)(8,9)(31,32)(35,36)/F:1,20,2,23,5,3,4,7,8,6,25,24,21,9,22,12,11,14,10,13,26,16,18,17,15,19,27,29,28,30,35,33,32,31,36,34/E:(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;s2;s12;s16s20;s18;s24;s19s25;s13d16;s15s16;s17s26;s14s21s22;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s35;s36;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;4.8396,.6423,0;-2.5973,-.5038,0;-.8653,-.5013,0;4.3394,1.5082,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.7723,1.7583,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates CHEMBL105370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105370.sdf

Formula	C₂₆H₂₆N₄O₆
MW	490.51
InChIKey	IQOUIEMZSXLIFL-LWTBUMGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.564
PSA	152.69
MR	134.375
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.43434
PM7_Total_Energy_ev	-6060.71879
PM7_Electronic_Energy_ev	-53663.85395
PM7_Dipole_Debye	5.70517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	492.35
PM7_COSMO_Volue_cubic_ang	577.54
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	2.758085003905233
OPENEYE_Name	(2~{S})-2-[[4-[(2-ethyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)CC
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CC
InChI	1/C26H26N4O6/c1-3-13-30(15-16-5-10-20-19(14-16)25(34)29-22(4-2)27-20)18-8-6-17(7-9-18)24(33)28-21(26(35)36)11-12-23(31)32/h1,5-10,14,21H,4,11-13,15H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/f/h28-29,31,35H
InChI_3D	1S/C26H26N4O6/c1-3-13-30(15-16-5-10-20-19(14-16)25(34)29-22(4-2)27-20)18-8-6-17(7-9-18)24(33)28-21(26(35)36)11-12-23(31)32/h1,5-10,14,21H,4,11-13,15H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/t21-/m0/s1
AuxInfo	1/1/N:1,20,2,23,5,3,4,7,8,6,25,24,21,9,22,12,11,14,10,13,26,16,18,17,15,19,27,29,28,30,33,35,32,31,34,36/E:(6,7)(8,9)(31,32)(35,36)/F:1,20,2,23,5,3,4,7,8,6,25,24,21,9,22,12,11,14,10,13,26,16,18,17,15,19,27,29,28,30,35,33,32,31,36,34/E:(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;s2;s12;s16s20;s18;s24;s19s25;s13d16;s15s16;s17s26;s14s21s22;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s35;s36;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;4.8396,.6423,0;-2.5973,-.5038,0;-.8653,-.5013,0;4.3394,1.5082,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.7723,1.7583,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	CHEMBL105370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105370.sdf