CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111859_t1 (12952)

Formula C₂₄H₁₉N₄O₄S

MW 459.5

InChIKey XVOJHRBADVNNGG-MZVAYPSMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.4927

PSA 163.47

MR 126.361

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.48438

PM7_Total_Energy_ev -5309.19629

PM7_Electronic_Energy_ev -44544.08803

PM7_Dipole_Debye 23.51629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.297

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 446.6

PM7_COSMO_Volue_cubic_ang 518.62

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 5.297

PM7_Energy_Gap_ev 6.109

PM7_Global_Hardness_ev 3.0545

PM7_Global_Softness_ev 0.3273858241938124

PM7_Chemical_Potential_ev -2.2425

PM7_Electronigativity_ev 2.2425

PM7_Back_Donation_Energy_ev -0.763625

PM7_Electrophilicity_ev 0.8231799394336226

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

SMILES c1ccc(cc1)C(C(=O)[O-])NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc([nH]c4=O)N

Canonical_SMILES Nc1nc2ccc(c(c2c(=O)[nH]1)Sc1ccc(cc1)C(=O)N[C@@H](c1ccccc1)C(=O)O)C

InChI 1/C24H20N4O4S/c1-13-7-12-17-18(22(30)28-24(25)26-17)20(13)33-16-10-8-15(9-11-16)21(29)27-19(23(31)32)14-5-3-2-4-6-14/h2-12,19H,1H3,(H,27,29)(H,31,32)(H3,25,26,28,30)/p-1/fC24H19N4O4S/h27-28H,25H2/q-1

InChI_3D 1S/C24H20N4O4S/c1-13-7-12-17-18(22(30)28-24(25)26-17)20(13)33-16-10-8-15(9-11-16)21(29)27-19(23(31)32)14-5-3-2-4-6-14/h2-12,19H,1H3,(H,27,29)(H,31,32)(H3,25,26,28,30)/t19-/m0/s1

AuxInfo 1/1/N:23,1,2,3,6,7,8,4,5,10,11,9,15,14,13,17,16,12,24,18,21,19,22,20,27,25,28,26,29,31,30,32,33/E:(3,4)(5,6)(8,9)(10,11)(31,32)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-SHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;d6s7;s8;s9d12;s10d11;s12d15;s12;;s13;;s15;s14s22;s16d20;s19s20;s20;s21s24;d21;d22;d19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s26;s27;s27;s28;/rC:9.1107,-8.0108,0;8.246,-8.513,0;9.114,-7.0107,0;4.1266,-3.1289,0;3.2586,-4.6312,0;7.3756,-8.0101,0;8.2436,-6.5079,0;0,1.0056,0;.8679,1.5135,0;3.2562,-2.626,0;2.3882,-4.1283,0;1.7371,0,0;4.1233,-4.129,0;7.37,-7.005,0;;1.7358,1.0056,0;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;2.6037,-1.4989,0;5.8542,-7.8616,0;.8673,-2.2477,0;9.5437,-8.2609,0;8.2465,-9.013,0;9.5474,-6.7615,0;4.56,-2.8797,0;3.2591,-5.1312,0;6.9432,-8.2613,0;8.2452,-6.0079,0;-.4337,1.2543,0;.8679,2.0135,0;3.2578,-2.126,0;1.9558,-4.3795,0;-.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;

Duplicates CHEMBL111859_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t1.sdf

Formula	C₂₄H₁₉N₄O₄S
MW	459.5
InChIKey	XVOJHRBADVNNGG-MZVAYPSMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.4927
PSA	163.47
MR	126.361
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.48438
PM7_Total_Energy_ev	-5309.19629
PM7_Electronic_Energy_ev	-44544.08803
PM7_Dipole_Debye	23.51629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.297
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	446.6
PM7_COSMO_Volue_cubic_ang	518.62
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	5.297
PM7_Energy_Gap_ev	6.109
PM7_Global_Hardness_ev	3.0545
PM7_Global_Softness_ev	0.3273858241938124
PM7_Chemical_Potential_ev	-2.2425
PM7_Electronigativity_ev	2.2425
PM7_Back_Donation_Energy_ev	-0.763625
PM7_Electrophilicity_ev	0.8231799394336226
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-6-methyl-4-oxo-3~{H}-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)[O-])NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc([nH]c4=O)N
Canonical_SMILES	Nc1nc2ccc(c(c2c(=O)[nH]1)Sc1ccc(cc1)C(=O)N[C@@H](c1ccccc1)C(=O)O)C
InChI	1/C24H20N4O4S/c1-13-7-12-17-18(22(30)28-24(25)26-17)20(13)33-16-10-8-15(9-11-16)21(29)27-19(23(31)32)14-5-3-2-4-6-14/h2-12,19H,1H3,(H,27,29)(H,31,32)(H3,25,26,28,30)/p-1/fC24H19N4O4S/h27-28H,25H2/q-1
InChI_3D	1S/C24H20N4O4S/c1-13-7-12-17-18(22(30)28-24(25)26-17)20(13)33-16-10-8-15(9-11-16)21(29)27-19(23(31)32)14-5-3-2-4-6-14/h2-12,19H,1H3,(H,27,29)(H,31,32)(H3,25,26,28,30)/t19-/m0/s1
AuxInfo	1/1/N:23,1,2,3,6,7,8,4,5,10,11,9,15,14,13,17,16,12,24,18,21,19,22,20,27,25,28,26,29,31,30,32,33/E:(3,4)(5,6)(8,9)(10,11)(31,32)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-SHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;d6s7;s8;s9d12;s10d11;s12d15;s12;;s13;;s15;s14s22;s16d20;s19s20;s20;s21s24;d21;d22;d19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s26;s27;s27;s28;/rC:9.1107,-8.0108,0;8.246,-8.513,0;9.114,-7.0107,0;4.1266,-3.1289,0;3.2586,-4.6312,0;7.3756,-8.0101,0;8.2436,-6.5079,0;0,1.0056,0;.8679,1.5135,0;3.2562,-2.626,0;2.3882,-4.1283,0;1.7371,0,0;4.1233,-4.129,0;7.37,-7.005,0;;1.7358,1.0056,0;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;2.6037,-1.4989,0;5.8542,-7.8616,0;.8673,-2.2477,0;9.5437,-8.2609,0;8.2465,-9.013,0;9.5474,-6.7615,0;4.56,-2.8797,0;3.2591,-5.1312,0;6.9432,-8.2613,0;8.2452,-6.0079,0;-.4337,1.2543,0;.8679,2.0135,0;3.2578,-2.126,0;1.9558,-4.3795,0;-.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;
Duplicates	CHEMBL111859_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t1.sdf