CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109881_t1 (10653)

Formula C₂₄H₁₉N₄O₅S

MW 475.5

InChIKey LWUUVQNINUQAJE-UWZVFKMNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.1983

PSA 183.7

MR 128.384

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.69385

PM7_Total_Energy_ev -5604.69252

PM7_Electronic_Energy_ev -47116.28561

PM7_Dipole_Debye 23.10272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.407

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 455.89

PM7_COSMO_Volue_cubic_ang 528.42

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 5.407

PM7_Energy_Gap_ev 6.192

PM7_Global_Hardness_ev 3.096

PM7_Global_Softness_ev 0.32299741602067183

PM7_Chemical_Potential_ev -2.311

PM7_Electronigativity_ev 2.311

PM7_Back_Donation_Energy_ev -0.774

PM7_Electrophilicity_ev 0.8625195413436693

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-6-methyl-4-oxo-3~{H}-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-(3-hydroxyphenyl)acetate

SMILES c1cc(cc(c1)O)C(C(=O)[O-])NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc([nH]c4=O)N

Canonical_SMILES Oc1cccc(c1)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)Sc1c(C)ccc2c1c(=O)[nH]c(n2)N

InChI 1/C24H20N4O5S/c1-12-5-10-17-18(22(31)28-24(25)26-17)20(12)34-16-8-6-13(7-9-16)21(30)27-19(23(32)33)14-3-2-4-15(29)11-14/h2-11,19,29H,1H3,(H,27,30)(H,32,33)(H3,25,26,28,31)/p-1/fC24H19N4O5S/h27-28H,25H2/q-1

InChI_3D 1S/C24H20N4O5S/c1-12-5-10-17-18(22(31)28-24(25)26-17)20(12)34-16-8-6-13(7-9-16)21(30)27-19(23(32)33)14-3-2-4-15(29)11-14/h2-11,19,29H,1H3,(H,27,30)(H,32,33)(H3,25,26,28,31)/t19-/m0/s1

AuxInfo 1/1/N:23,1,4,7,5,2,3,8,9,6,10,14,12,13,16,17,15,11,24,18,21,19,22,20,27,25,28,26,31,29,32,30,33,34/E:(6,7)(8,9)(32,33)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-SHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;s1;d2;s3;;;s2d3;s4d10;s5;s6d11;d7s10;s8d9;s11d14;s11;;s12;;s14;s13s22;s15d20;s19s20;s20;s21s24;d21;d22;s16;d19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s26;s27;s27;s28;s31;/rC:9.105,-7.003,0;4.1266,-3.1289,0;3.2586,-4.6312,0;8.2369,-6.5065,0;0,1.0056,0;.8679,1.5135,0;9.1061,-8.0082,0;3.2562,-2.626,0;2.3882,-4.1283,0;7.3711,-8.0102,0;1.7371,0,0;4.1233,-4.129,0;7.37,-7.005,0;;1.7358,1.0056,0;8.2392,-8.5169,0;2.3826,-3.1232,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9892,-4.6292,0;5.3545,-6.9954,0;-.8653,-.5013,0;5.8547,-6.1295,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.9889,-5.6292,0;5.8554,-4.1295,0;4.3545,-6.9951,0;8.2403,-9.5169,0;2.6037,-1.4989,0;5.8542,-7.8616,0;.8673,-2.2477,0;9.5374,-6.7519,0;4.56,-2.8797,0;3.2591,-5.1312,0;8.2364,-6.0065,0;-.4337,1.2543,0;.8679,2.0135,0;9.5402,-8.2565,0;3.2578,-2.126,0;1.9558,-4.3795,0;6.9377,-8.2594,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;6.1049,-5.6966,0;3.9078,-.2477,0;4.3392,2.0082,0;4.7725,1.2583,0;4.5558,-5.8791,0;8.6736,-9.7664,0;

Duplicates CHEMBL109881_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t1.sdf

Formula	C₂₄H₁₉N₄O₅S
MW	475.5
InChIKey	LWUUVQNINUQAJE-UWZVFKMNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.1983
PSA	183.7
MR	128.384
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.69385
PM7_Total_Energy_ev	-5604.69252
PM7_Electronic_Energy_ev	-47116.28561
PM7_Dipole_Debye	23.10272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.407
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	455.89
PM7_COSMO_Volue_cubic_ang	528.42
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	5.407
PM7_Energy_Gap_ev	6.192
PM7_Global_Hardness_ev	3.096
PM7_Global_Softness_ev	0.32299741602067183
PM7_Chemical_Potential_ev	-2.311
PM7_Electronigativity_ev	2.311
PM7_Back_Donation_Energy_ev	-0.774
PM7_Electrophilicity_ev	0.8625195413436693
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-6-methyl-4-oxo-3~{H}-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-(3-hydroxyphenyl)acetate
SMILES	c1cc(cc(c1)O)C(C(=O)[O-])NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc([nH]c4=O)N
Canonical_SMILES	Oc1cccc(c1)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)Sc1c(C)ccc2c1c(=O)[nH]c(n2)N
InChI	1/C24H20N4O5S/c1-12-5-10-17-18(22(31)28-24(25)26-17)20(12)34-16-8-6-13(7-9-16)21(30)27-19(23(32)33)14-3-2-4-15(29)11-14/h2-11,19,29H,1H3,(H,27,30)(H,32,33)(H3,25,26,28,31)/p-1/fC24H19N4O5S/h27-28H,25H2/q-1
InChI_3D	1S/C24H20N4O5S/c1-12-5-10-17-18(22(31)28-24(25)26-17)20(12)34-16-8-6-13(7-9-16)21(30)27-19(23(32)33)14-3-2-4-15(29)11-14/h2-11,19,29H,1H3,(H,27,30)(H,32,33)(H3,25,26,28,31)/t19-/m0/s1
AuxInfo	1/1/N:23,1,4,7,5,2,3,8,9,6,10,14,12,13,16,17,15,11,24,18,21,19,22,20,27,25,28,26,31,29,32,30,33,34/E:(6,7)(8,9)(32,33)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-SHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;s1;d2;s3;;;s2d3;s4d10;s5;s6d11;d7s10;s8d9;s11d14;s11;;s12;;s14;s13s22;s15d20;s19s20;s20;s21s24;d21;d22;s16;d19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s26;s27;s27;s28;s31;/rC:9.105,-7.003,0;4.1266,-3.1289,0;3.2586,-4.6312,0;8.2369,-6.5065,0;0,1.0056,0;.8679,1.5135,0;9.1061,-8.0082,0;3.2562,-2.626,0;2.3882,-4.1283,0;7.3711,-8.0102,0;1.7371,0,0;4.1233,-4.129,0;7.37,-7.005,0;;1.7358,1.0056,0;8.2392,-8.5169,0;2.3826,-3.1232,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9892,-4.6292,0;5.3545,-6.9954,0;-.8653,-.5013,0;5.8547,-6.1295,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.9889,-5.6292,0;5.8554,-4.1295,0;4.3545,-6.9951,0;8.2403,-9.5169,0;2.6037,-1.4989,0;5.8542,-7.8616,0;.8673,-2.2477,0;9.5374,-6.7519,0;4.56,-2.8797,0;3.2591,-5.1312,0;8.2364,-6.0065,0;-.4337,1.2543,0;.8679,2.0135,0;9.5402,-8.2565,0;3.2578,-2.126,0;1.9558,-4.3795,0;6.9377,-8.2594,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;6.1049,-5.6966,0;3.9078,-.2477,0;4.3392,2.0082,0;4.7725,1.2583,0;4.5558,-5.8791,0;8.6736,-9.7664,0;
Duplicates	CHEMBL109881_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t1.sdf