CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109881_t0 (10652)

Formula C₂₄H₂₀N₄O₅S

MW 476.51

InChIKey LWUUVQNINUQAJE-TYORATBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.6106

PSA 183.96

MR 127.581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.76867

PM7_Total_Energy_ev -5615.5917

PM7_Electronic_Energy_ev -47421.79513

PM7_Dipole_Debye 4.55751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 455.58

PM7_COSMO_Volue_cubic_ang 529.88

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 3.4434672059022606

OPENEYE_Name (2~{S})-2-[[4-(2-amino-4-hydroxy-6-methyl-quinazolin-5-yl)sulfanylbenzoyl]amino]-2-(3-hydroxyphenyl)acetic acid

SMILES c1cc(cc(c1)O)C(C(=O)O)NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc(nc4O)N

Canonical_SMILES Oc1cccc(c1)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)Sc1c(C)ccc2c1c(O)nc(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)/f/h27,31-32H,25H2

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:23,1,4,7,5,2,3,8,9,6,10,14,12,13,16,17,15,11,24,18,21,19,22,20,27,25,28,26,31,29,32,33,30,34/E:(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;s1;d2;s3;;;s2d3;s4d10;s5;s6d11;d7s10;s8d9;s11d14;s11;;s12;;s14;s13s22;s15d20;d19s20;s20;s21s24;d21;d22;s16;s19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s27;s27;s28;s31;s32;s33;/rC:-7.3734,-6.9977,0;-2.3925,-3.1268,0;-1.5254,-4.6297,0;-6.505,-6.5018,0;0,1.0056,0;.8679,1.5135,0;-7.3752,-8.0029,0;-1.5218,-2.6245,0;-.6547,-4.1273,0;-5.6402,-8.006,0;1.7371,0,0;-2.3899,-4.1268,0;-5.6384,-7.0008,0;;1.7358,1.0056,0;-6.5086,-8.5122,0;-.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;-6.5104,-9.5122,0;2.6037,-1.4989,0;-2.6229,-6.9928,0;.8673,-2.2477,0;-7.8056,-6.7463,0;-2.8257,-2.8773,0;-1.5263,-5.1297,0;-6.5041,-6.0018,0;-.4337,1.2543,0;.8679,2.0135,0;-7.8094,-8.2509,0;-1.5231,-2.1245,0;-.2226,-4.3788,0;-5.2069,-8.2555,0;-.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;-6.9438,-9.7614,0;3.0367,-1.7489,0;-2.373,-7.4259,0;

Duplicates CHEMBL109881_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t0.sdf

Formula	C₂₄H₂₀N₄O₅S
MW	476.51
InChIKey	LWUUVQNINUQAJE-TYORATBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.6106
PSA	183.96
MR	127.581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.76867
PM7_Total_Energy_ev	-5615.5917
PM7_Electronic_Energy_ev	-47421.79513
PM7_Dipole_Debye	4.55751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	455.58
PM7_COSMO_Volue_cubic_ang	529.88
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	3.4434672059022606
OPENEYE_Name	(2~{S})-2-[[4-(2-amino-4-hydroxy-6-methyl-quinazolin-5-yl)sulfanylbenzoyl]amino]-2-(3-hydroxyphenyl)acetic acid
SMILES	c1cc(cc(c1)O)C(C(=O)O)NC(=O)c2ccc(cc2)Sc3c4c(ccc3C)nc(nc4O)N
Canonical_SMILES	Oc1cccc(c1)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)Sc1c(C)ccc2c1c(O)nc(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)/f/h27,31-32H,25H2
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:23,1,4,7,5,2,3,8,9,6,10,14,12,13,16,17,15,11,24,18,21,19,22,20,27,25,28,26,31,29,32,33,30,34/E:(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;s1;d2;s3;;;s2d3;s4d10;s5;s6d11;d7s10;s8d9;s11d14;s11;;s12;;s14;s13s22;s15d20;d19s20;s20;s21s24;d21;d22;s16;s19;s22;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s27;s27;s28;s31;s32;s33;/rC:-7.3734,-6.9977,0;-2.3925,-3.1268,0;-1.5254,-4.6297,0;-6.505,-6.5018,0;0,1.0056,0;.8679,1.5135,0;-7.3752,-8.0029,0;-1.5218,-2.6245,0;-.6547,-4.1273,0;-5.6402,-8.006,0;1.7371,0,0;-2.3899,-4.1268,0;-5.6384,-7.0008,0;;1.7358,1.0056,0;-6.5086,-8.5122,0;-.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;-6.5104,-9.5122,0;2.6037,-1.4989,0;-2.6229,-6.9928,0;.8673,-2.2477,0;-7.8056,-6.7463,0;-2.8257,-2.8773,0;-1.5263,-5.1297,0;-6.5041,-6.0018,0;-.4337,1.2543,0;.8679,2.0135,0;-7.8094,-8.2509,0;-1.5231,-2.1245,0;-.2226,-4.3788,0;-5.2069,-8.2555,0;-.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;-6.9438,-9.7614,0;3.0367,-1.7489,0;-2.373,-7.4259,0;
Duplicates	CHEMBL109881_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109881_t0.sdf