CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105260 (5458)

Formula C₂₄H₂₆N₄O₆S

MW 498.55

InChIKey POPMWACNENEVTF-CJPCPUDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.6066

PSA 191.49

MR 134.528

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.70775

PM7_Total_Energy_ev -5993.38986

PM7_Electronic_Energy_ev -54257.19629

PM7_Dipole_Debye 4.58848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 475.06

PM7_COSMO_Volue_cubic_ang 577.49

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 2.6897621791513884

OPENEYE_Name (2~{S})-2-[[4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-(2-sulfanylethyl)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)CCS

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

InChI 1/C24H26N4O6S/c1-14-25-19-7-2-15(12-18(19)23(32)26-14)13-28(10-11-35)17-5-3-16(4-6-17)22(31)27-20(24(33)34)8-9-21(29)30/h2-7,12,20,35H,8-11,13H2,1H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/f/h26-27,29,33H

InChI_3D 1S/C24H26N4O6S/c1-14-25-19-7-2-15(12-18(19)23(32)26-14)13-28(10-11-35)17-5-3-16(4-6-17)22(31)27-20(24(33)34)8-9-21(29)30/h2-7,12,20,35H,8-11,13H2,1H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1

AuxInfo 1/1/N:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,31,33,30,29,32,34,35/E:(3,4)(5,6)(29,30)(33,34)/F:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,33,31,30,29,34,32,35/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;s10;s16;s20;;s22;s17s21;s11d14;s13s14;s15s24;s12s19s22;d13;d15;d16;d17;s16;s17;s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;s35;/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;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-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;-1.7262,-4.0025,0;-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;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;-1.2928,-4.2519,0;

Duplicates CHEMBL105260

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105260.sdf

Formula	C₂₄H₂₆N₄O₆S
MW	498.55
InChIKey	POPMWACNENEVTF-CJPCPUDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.6066
PSA	191.49
MR	134.528
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.70775
PM7_Total_Energy_ev	-5993.38986
PM7_Electronic_Energy_ev	-54257.19629
PM7_Dipole_Debye	4.58848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	475.06
PM7_COSMO_Volue_cubic_ang	577.49
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	2.6897621791513884
OPENEYE_Name	(2~{S})-2-[[4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-(2-sulfanylethyl)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)CCS
Canonical_SMILES	SCCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C24H26N4O6S/c1-14-25-19-7-2-15(12-18(19)23(32)26-14)13-28(10-11-35)17-5-3-16(4-6-17)22(31)27-20(24(33)34)8-9-21(29)30/h2-7,12,20,35H,8-11,13H2,1H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/f/h26-27,29,33H
InChI_3D	1S/C24H26N4O6S/c1-14-25-19-7-2-15(12-18(19)23(32)26-14)13-28(10-11-35)17-5-3-16(4-6-17)22(31)27-20(24(33)34)8-9-21(29)30/h2-7,12,20,35H,8-11,13H2,1H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
AuxInfo	1/1/N:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,31,33,30,29,32,34,35/E:(3,4)(5,6)(29,30)(33,34)/F:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,33,31,30,29,34,32,35/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;s10;s16;s20;;s22;s17s21;s11d14;s13s14;s15s24;s12s19s22;d13;d15;d16;d17;s16;s17;s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;s35;/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;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-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;-1.7262,-4.0025,0;-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;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;-1.2928,-4.2519,0;
Duplicates	CHEMBL105260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105260.sdf