CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187027 (2528906)

Formula C₂₄H₂₆N₂O₇S

MW 486.54

InChIKey VLSNLDDUTQPVBW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.8372

PSA 127.46

MR 126.37

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.09181

PM7_Total_Energy_ev -5914.32773

PM7_Electronic_Energy_ev -51246.57085

PM7_Dipole_Debye 6.94993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 471.94

PM7_COSMO_Volue_cubic_ang 555.75

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 2.610316545743113

OPENEYE_Name benzyl (3~{S},6~{S},7~{a}~{R})-2,2-dimethyl-1,1,5-trioxo-6-[(2-phenoxyacetyl)amino]-3,6,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxylate

SMILES c1ccc(cc1)COC(=O)C2C(S(=O)(=O)C3N2C(=O)C(C3)NC(=O)COc4ccccc4)(C)C

Canonical_SMILES O=C(N[C@H]1C[C@@H]2N(C1=O)[C@H](C(S2(=O)=O)(C)C)C(=O)OCc1ccccc1)COc1ccccc1

InChI 1/C24H26N2O7S/c1-24(2)21(23(29)33-14-16-9-5-3-6-10-16)26-20(34(24,30)31)13-18(22(26)28)25-19(27)15-32-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H26N2O7S/c1-24(2)21(23(29)33-14-16-9-5-3-6-10-16)26-20(34(24,30)31)13-18(22(26)28)25-19(27)15-32-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3,(H,25,27)/t18-,20+,21-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,16,23,24,11,12,17,15,19,18,13,14,20,26,25,29,27,28,30,31,32,33,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13s16;s14;s16;s18;s20;s20;s11;s15;s13s18s19;s15s17;d13;d14;d15;;;s12s24;s14s23;s19s20d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:.7003,-6.8834,0;-2.5756,-4.6313,0;.1143,-6.0731,0;1.6957,-6.7868,0;-1.8275,-3.9677,0;-3.5262,-4.3208,0;.5278,-5.1569,0;2.1092,-5.8706,0;-2.032,-2.9836,0;-3.7307,-3.3366,0;1.5273,-5.051,0;-2.9847,-2.663,0;.5842,-.8118,0;1.7664,-2.4161,0;-1.6958,-.3524,0;.5915,.8064,0;;2.4863,-.821,0;1.5413,.493,0;3.0782,-.0149,0;4.3845,1.1496,0;4.3728,-1.1924,0;1.9387,-4.1395,0;-2.442,-1.0182,0;1.5367,-.5071,0;-.7462,-.6658,0;.2709,-1.7614,0;.7714,-2.5155,0;-1.8993,.6267,0;2.0925,1.7127,0;3.363,1.2926,0;-3.1882,-1.6839,0;2.3501,-3.2281,0;2.4944,.797,0;.4946,-7.3391,0;-2.4739,-5.1209,0;-.3832,-6.1236,0;1.9869,-7.1932,0;-1.3529,-4.1251,0;-3.8988,-4.6542,0;.2348,-4.7518,0;2.6068,-5.8223,0;-1.658,-2.6518,0;-4.206,-3.1813,0;.1596,1.0584,0;.7969,1.2622,0;-.37,.3362,0;2.918,-1.0732,0;1.5438,.993,0;4.0518,1.5228,0;4.7577,1.4823,0;4.7172,.7764,0;4.7092,-.8225,0;4.0364,-1.5623,0;4.7427,-1.5288,0;1.483,-3.9338,0;2.3944,-4.3452,0;-2.7749,-.6451,0;-2.1091,-1.3913,0;-.6444,-1.1553,0;

Duplicates CHEMBL5187027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187027.sdf

Formula	C₂₄H₂₆N₂O₇S
MW	486.54
InChIKey	VLSNLDDUTQPVBW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.8372
PSA	127.46
MR	126.37
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.09181
PM7_Total_Energy_ev	-5914.32773
PM7_Electronic_Energy_ev	-51246.57085
PM7_Dipole_Debye	6.94993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	471.94
PM7_COSMO_Volue_cubic_ang	555.75
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	2.610316545743113
OPENEYE_Name	benzyl (3~{S},6~{S},7~{a}~{R})-2,2-dimethyl-1,1,5-trioxo-6-[(2-phenoxyacetyl)amino]-3,6,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2C(S(=O)(=O)C3N2C(=O)C(C3)NC(=O)COc4ccccc4)(C)C
Canonical_SMILES	O=C(N[C@H]1C[C@@H]2N(C1=O)[C@H](C(S2(=O)=O)(C)C)C(=O)OCc1ccccc1)COc1ccccc1
InChI	1/C24H26N2O7S/c1-24(2)21(23(29)33-14-16-9-5-3-6-10-16)26-20(34(24,30)31)13-18(22(26)28)25-19(27)15-32-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H26N2O7S/c1-24(2)21(23(29)33-14-16-9-5-3-6-10-16)26-20(34(24,30)31)13-18(22(26)28)25-19(27)15-32-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3,(H,25,27)/t18-,20+,21-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,16,23,24,11,12,17,15,19,18,13,14,20,26,25,29,27,28,30,31,32,33,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13s16;s14;s16;s18;s20;s20;s11;s15;s13s18s19;s15s17;d13;d14;d15;;;s12s24;s14s23;s19s20d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:.7003,-6.8834,0;-2.5756,-4.6313,0;.1143,-6.0731,0;1.6957,-6.7868,0;-1.8275,-3.9677,0;-3.5262,-4.3208,0;.5278,-5.1569,0;2.1092,-5.8706,0;-2.032,-2.9836,0;-3.7307,-3.3366,0;1.5273,-5.051,0;-2.9847,-2.663,0;.5842,-.8118,0;1.7664,-2.4161,0;-1.6958,-.3524,0;.5915,.8064,0;;2.4863,-.821,0;1.5413,.493,0;3.0782,-.0149,0;4.3845,1.1496,0;4.3728,-1.1924,0;1.9387,-4.1395,0;-2.442,-1.0182,0;1.5367,-.5071,0;-.7462,-.6658,0;.2709,-1.7614,0;.7714,-2.5155,0;-1.8993,.6267,0;2.0925,1.7127,0;3.363,1.2926,0;-3.1882,-1.6839,0;2.3501,-3.2281,0;2.4944,.797,0;.4946,-7.3391,0;-2.4739,-5.1209,0;-.3832,-6.1236,0;1.9869,-7.1932,0;-1.3529,-4.1251,0;-3.8988,-4.6542,0;.2348,-4.7518,0;2.6068,-5.8223,0;-1.658,-2.6518,0;-4.206,-3.1813,0;.1596,1.0584,0;.7969,1.2622,0;-.37,.3362,0;2.918,-1.0732,0;1.5438,.993,0;4.0518,1.5228,0;4.7577,1.4823,0;4.7172,.7764,0;4.7092,-.8225,0;4.0364,-1.5623,0;4.7427,-1.5288,0;1.483,-3.9338,0;2.3944,-4.3452,0;-2.7749,-.6451,0;-2.1091,-1.3913,0;-.6444,-1.1553,0;
Duplicates	CHEMBL5187027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187027.sdf