CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104748 (4940)

Formula C₂₅H₂₈N₄O₇

MW 496.52

InChIKey KMIALRSTGSQGJI-BTFJJOBPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.15

logP 2.0592

PSA 172.92

MR 132.567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.28848

PM7_Total_Energy_ev -6261.78622

PM7_Electronic_Energy_ev -56437.5327

PM7_Dipole_Debye 6.49408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 487.86

PM7_COSMO_Volue_cubic_ang 579.39

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 2.791145081316938

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCCO

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

InChI 1/C25H28N4O7/c1-15-26-20-8-3-16(13-19(20)24(34)27-15)14-29(11-2-12-30)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,13,21,30H,2,9-12,14H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/f/h27-28,31,35H

InChI_3D 1S/C25H28N4O7/c1-15-26-20-8-3-16(13-19(20)24(34)27-15)14-29(11-2-12-30)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,13,21,30H,2,9-12,14H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t21-/m0/s1

AuxInfo 1/1/N:18,22,3,1,2,5,6,4,21,20,23,24,7,19,14,10,9,12,8,11,25,16,15,13,17,26,27,28,29,36,32,34,31,30,33,35/E:(4,5)(6,7)(31,32)(35,36)/F:18,22,3,1,2,5,6,4,21,20,23,24,7,19,14,10,9,12,8,11,25,16,15,13,17,26,27,28,29,36,34,32,31,30,35,33/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;s10;s16;s20;;s22;s22;s17s21;s11d14;s13s14;s15s25;s12s19s23;d13;d15;d16;d17;s16;s17;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/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;4.3394,1.5082,0;-.8653,-.5013,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0719,.4963,0;-1.7306,-1.0025,0;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;-1.7247,-5.0025,0;-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;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2262,-4.0018,0;-2.2262,-4.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;-1.2914,-5.2519,0;

Duplicates CHEMBL104748

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104748.sdf

Formula	C₂₅H₂₈N₄O₇
MW	496.52
InChIKey	KMIALRSTGSQGJI-BTFJJOBPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.15
logP	2.0592
PSA	172.92
MR	132.567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.28848
PM7_Total_Energy_ev	-6261.78622
PM7_Electronic_Energy_ev	-56437.5327
PM7_Dipole_Debye	6.49408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	487.86
PM7_COSMO_Volue_cubic_ang	579.39
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	2.791145081316938
OPENEYE_Name	(2~{S})-2-[[4-[3-hydroxypropyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCCO
Canonical_SMILES	OCCCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H28N4O7/c1-15-26-20-8-3-16(13-19(20)24(34)27-15)14-29(11-2-12-30)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,13,21,30H,2,9-12,14H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/f/h27-28,31,35H
InChI_3D	1S/C25H28N4O7/c1-15-26-20-8-3-16(13-19(20)24(34)27-15)14-29(11-2-12-30)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,13,21,30H,2,9-12,14H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t21-/m0/s1
AuxInfo	1/1/N:18,22,3,1,2,5,6,4,21,20,23,24,7,19,14,10,9,12,8,11,25,16,15,13,17,26,27,28,29,36,32,34,31,30,33,35/E:(4,5)(6,7)(31,32)(35,36)/F:18,22,3,1,2,5,6,4,21,20,23,24,7,19,14,10,9,12,8,11,25,16,15,13,17,26,27,28,29,36,34,32,31,30,35,33/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;s10;s16;s20;;s22;s22;s17s21;s11d14;s13s14;s15s25;s12s19s23;d13;d15;d16;d17;s16;s17;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/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;4.3394,1.5082,0;-.8653,-.5013,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0719,.4963,0;-1.7306,-1.0025,0;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;-1.7247,-5.0025,0;-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;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2262,-4.0018,0;-2.2262,-4.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;-1.2914,-5.2519,0;
Duplicates	CHEMBL104748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104748.sdf