CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111859_t0 (12951)

Formula C₂₄H₂₀N₄O₄S

MW 460.51

InChIKey XVOJHRBADVNNGG-GEUWHWHRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.905

PSA 163.73

MR 125.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.63873

PM7_Total_Energy_ev -5320.1861

PM7_Electronic_Energy_ev -44807.69179

PM7_Dipole_Debye 4.32477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 445.84

PM7_COSMO_Volue_cubic_ang 518.65

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.414688346883469

OPENEYE_Name (2~{S})-2-[[4-(2-amino-4-hydroxy-6-methyl-quinazolin-5-yl)sulfanylbenzoyl]amino]-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc(nc4O)N

Canonical_SMILES Nc1nc(O)c2c(n1)ccc(c2Sc1ccc(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)/f/h27,30-31H,25H2

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:23,1,2,3,6,7,8,4,5,10,11,9,15,14,13,17,16,12,24,18,21,19,22,20,27,25,28,26,29,31,32,30,33/E:(3,4)(5,6)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;d6s7;s8;s9d12;s10d11;s12d15;s12;;s13;;s15;s14s22;s16d20;d19s20;s20;s21s24;d21;d22;s19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s27;s27;s28;s31;s32;/rC:-7.3798,-8.0054,0;-6.5153,-8.5082,0;-7.3824,-7.0054,0;-2.3925,-3.1268,0;-1.5254,-4.6297,0;-5.6447,-8.0059,0;-6.5117,-6.5031,0;0,1.0056,0;.8679,1.5135,0;-1.5218,-2.6245,0;-.6547,-4.1273,0;1.7371,0,0;-2.3899,-4.1268,0;-5.6384,-7.0008,0;;1.7358,1.0056,0;-.6485,-3.1222,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2561,-4.6266,0;-3.6229,-6.9925,0;-.8653,-.5013,0;-4.1226,-6.1263,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-3.2564,-5.6266,0;-4.1219,-4.1263,0;-4.1231,-7.8583,0;2.6037,-1.4989,0;-2.6229,-6.9928,0;.8673,-2.2477,0;-7.8129,-8.2553,0;-6.5162,-9.0082,0;-7.8157,-6.7559,0;-2.8257,-2.8773,0;-1.5263,-5.1297,0;-5.2125,-8.2573,0;-6.513,-6.0031,0;-.4337,1.2543,0;.8679,2.0135,0;-1.5231,-2.1245,0;-.2226,-4.3788,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-4.3724,-5.6932,0;4.3392,2.0082,0;4.7725,1.2583,0;-2.8235,-5.8767,0;3.0367,-1.7489,0;-2.373,-7.4259,0;

Duplicates CHEMBL111859_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t0.sdf

Formula	C₂₄H₂₀N₄O₄S
MW	460.51
InChIKey	XVOJHRBADVNNGG-GEUWHWHRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.905
PSA	163.73
MR	125.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.63873
PM7_Total_Energy_ev	-5320.1861
PM7_Electronic_Energy_ev	-44807.69179
PM7_Dipole_Debye	4.32477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	445.84
PM7_COSMO_Volue_cubic_ang	518.65
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.414688346883469
OPENEYE_Name	(2~{S})-2-[[4-(2-amino-4-hydroxy-6-methyl-quinazolin-5-yl)sulfanylbenzoyl]amino]-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc(nc4O)N
Canonical_SMILES	Nc1nc(O)c2c(n1)ccc(c2Sc1ccc(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)/f/h27,30-31H,25H2
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:23,1,2,3,6,7,8,4,5,10,11,9,15,14,13,17,16,12,24,18,21,19,22,20,27,25,28,26,29,31,32,30,33/E:(3,4)(5,6)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;d6s7;s8;s9d12;s10d11;s12d15;s12;;s13;;s15;s14s22;s16d20;d19s20;s20;s21s24;d21;d22;s19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s27;s27;s28;s31;s32;/rC:-7.3798,-8.0054,0;-6.5153,-8.5082,0;-7.3824,-7.0054,0;-2.3925,-3.1268,0;-1.5254,-4.6297,0;-5.6447,-8.0059,0;-6.5117,-6.5031,0;0,1.0056,0;.8679,1.5135,0;-1.5218,-2.6245,0;-.6547,-4.1273,0;1.7371,0,0;-2.3899,-4.1268,0;-5.6384,-7.0008,0;;1.7358,1.0056,0;-.6485,-3.1222,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2561,-4.6266,0;-3.6229,-6.9925,0;-.8653,-.5013,0;-4.1226,-6.1263,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-3.2564,-5.6266,0;-4.1219,-4.1263,0;-4.1231,-7.8583,0;2.6037,-1.4989,0;-2.6229,-6.9928,0;.8673,-2.2477,0;-7.8129,-8.2553,0;-6.5162,-9.0082,0;-7.8157,-6.7559,0;-2.8257,-2.8773,0;-1.5263,-5.1297,0;-5.2125,-8.2573,0;-6.513,-6.0031,0;-.4337,1.2543,0;.8679,2.0135,0;-1.5231,-2.1245,0;-.2226,-4.3788,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-4.3724,-5.6932,0;4.3392,2.0082,0;4.7725,1.2583,0;-2.8235,-5.8767,0;3.0367,-1.7489,0;-2.373,-7.4259,0;
Duplicates	CHEMBL111859_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111859_t0.sdf