CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105426 (5631)

Formula C₂₃H₂₄N₄O₆

MW 452.47

InChIKey FCSYRKVOQVMHPU-DIDDVPILNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.6093

PSA 161.48

MR 121.697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.35708

PM7_Total_Energy_ev -5667.12987

PM7_Electronic_Energy_ev -45898.61947

PM7_Dipole_Debye 7.38608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 454.77

PM7_COSMO_Volue_cubic_ang 524.62

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 3.0031742220126634

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCc2ccc3c(c2)c(=O)[nH]c(n3)CC

Canonical_SMILES CCc1nc2ccc(cc2c(=O)[nH]1)CNc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C23H24N4O6/c1-2-19-25-17-8-3-13(11-16(17)22(31)27-19)12-24-15-6-4-14(5-7-15)21(30)26-18(23(32)33)9-10-20(28)29/h3-8,11,18,24H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,25,27,31)/f/h26-28,32H

InChI_3D 1S/C23H24N4O6/c1-2-19-25-17-8-3-13(11-16(17)22(31)27-19)12-24-15-6-4-14(5-7-15)21(30)26-18(23(32)33)9-10-20(28)29/h3-8,11,18,24H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,25,27,31)/t18-/m0/s1

AuxInfo 1/1/N:18,20,3,1,2,5,6,4,22,21,7,19,10,9,12,8,11,23,14,16,15,13,17,26,24,27,25,30,32,29,28,31,33/E:(4,5)(6,7)(28,29)(32,33)/F:18,20,3,1,2,5,6,4,22,21,7,19,10,9,12,8,11,23,14,16,15,13,17,26,24,27,25,32,30,29,28,33,31/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14s18;s16;s21;s17s22;s11d14;s13s14;s12s19;s15s23;d13;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;s32;s33;/rC:-3.476,1.0026,0;-4.3413,-.5012,0;0,1.0056,0;.8679,1.5135,0;-2.6047,.5013,0;-3.47,-1.0025,0;.8679,-.4977,0;1.7371,0,0;-4.3399,.4988,0;;1.7358,1.0056,0;-2.5973,-.5038,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9976,0;-8.1735,2.8593,0;-7.4374,.1283,0;4.8396,.6423,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;-6.0719,.4963,0;2.6037,-1.4989,0;-5.2081,1.9976,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;-3.4775,1.5026,0;-4.7743,-.7512,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1728,.7532,0;-3.4708,-1.5025,0;.8677,-.9977,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.7723,1.7583,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-7.3721,1.2444,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;

Duplicates CHEMBL105426

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105426.sdf

Formula	C₂₃H₂₄N₄O₆
MW	452.47
InChIKey	FCSYRKVOQVMHPU-DIDDVPILNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.6093
PSA	161.48
MR	121.697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.35708
PM7_Total_Energy_ev	-5667.12987
PM7_Electronic_Energy_ev	-45898.61947
PM7_Dipole_Debye	7.38608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	454.77
PM7_COSMO_Volue_cubic_ang	524.62
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	3.0031742220126634
OPENEYE_Name	(2~{S})-2-[[4-[(2-ethyl-4-oxo-3~{H}-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCc2ccc3c(c2)c(=O)[nH]c(n3)CC
Canonical_SMILES	CCc1nc2ccc(cc2c(=O)[nH]1)CNc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C23H24N4O6/c1-2-19-25-17-8-3-13(11-16(17)22(31)27-19)12-24-15-6-4-14(5-7-15)21(30)26-18(23(32)33)9-10-20(28)29/h3-8,11,18,24H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,25,27,31)/f/h26-28,32H
InChI_3D	1S/C23H24N4O6/c1-2-19-25-17-8-3-13(11-16(17)22(31)27-19)12-24-15-6-4-14(5-7-15)21(30)26-18(23(32)33)9-10-20(28)29/h3-8,11,18,24H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,25,27,31)/t18-/m0/s1
AuxInfo	1/1/N:18,20,3,1,2,5,6,4,22,21,7,19,10,9,12,8,11,23,14,16,15,13,17,26,24,27,25,30,32,29,28,31,33/E:(4,5)(6,7)(28,29)(32,33)/F:18,20,3,1,2,5,6,4,22,21,7,19,10,9,12,8,11,23,14,16,15,13,17,26,24,27,25,32,30,29,28,33,31/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14s18;s16;s21;s17s22;s11d14;s13s14;s12s19;s15s23;d13;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;s32;s33;/rC:-3.476,1.0026,0;-4.3413,-.5012,0;0,1.0056,0;.8679,1.5135,0;-2.6047,.5013,0;-3.47,-1.0025,0;.8679,-.4977,0;1.7371,0,0;-4.3399,.4988,0;;1.7358,1.0056,0;-2.5973,-.5038,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9976,0;-8.1735,2.8593,0;-7.4374,.1283,0;4.8396,.6423,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;-6.0719,.4963,0;2.6037,-1.4989,0;-5.2081,1.9976,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;-3.4775,1.5026,0;-4.7743,-.7512,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1728,.7532,0;-3.4708,-1.5025,0;.8677,-.9977,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.7723,1.7583,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-7.3721,1.2444,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;
Duplicates	CHEMBL105426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105426.sdf