CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196969_s0 (2539816)

Formula C₂₅H₂₃N₃O₅S

MW 477.53

InChIKey DQRRSUMFACPNKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.5205

PSA 115

MR 132.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.49833

PM7_Total_Energy_ev -5590.49087

PM7_Electronic_Energy_ev -52606.91156

PM7_Dipole_Debye 3.97656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 424.34

PM7_COSMO_Volue_cubic_ang 549.29

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.910738952804288

OPENEYE_Name 3-[(2~{S})-2-(1-benzyl-6-methoxy-benzimidazol-1-ium-3-id-2-yl)sulfanyl-3-(2-furyl)propanoyl]oxazolidin-2-one

SMILES c1ccc(cc1)C[n+]2c3cc(ccc3[n-]c2SC(C(=O)N4C(=O)OCC4)Cc5ccco5)OC

Canonical_SMILES COc1ccc2c(c1)n(Cc1ccccc1)c([nH]2)S[C@H](C(=O)N1CCOC1=O)Cc1ccco1

InChI 1/C25H23N3O5S/c1-31-18-9-10-20-21(14-18)28(16-17-6-3-2-4-7-17)24(26-20)34-22(15-19-8-5-12-32-19)23(29)27-11-13-33-25(27)30/h2-10,12,14,22H,11,13,15-16H2,1H3

InChI_3D 1S/C25H24N3O5S/c1-31-18-9-10-20-21(14-18)28(16-17-6-3-2-4-7-17)24(26-20)34-22(15-19-8-5-12-32-19)23(29)27-11-13-33-25(27)30/h2-10,12,14,22,26H,11,13,15-16H2,1H3/t22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,9,8,7,20,11,21,10,24,23,12,15,16,13,14,25,19,17,18,26,28,27,30,29,33,31,32,34/E:(3,4)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCN-N+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7;s10d13;s8d10;d9;;;;;s20;;s12;s16;s19s24;s13s17;s14d17s23;s18s19s20;d18;d19;s11s16;s18s21;s15s22;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;8.8544,.9734,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;;8.1833,.23,0;.868,1.5137,0;8.3533,1.8387,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.2678,.6364,0;3.2858,.5022,0;3.8589,-2.4516,0;4.6699,-.8637,0;5.4808,-2.4514,0;5.1704,-3.402,0;-1.732,1.0008,0;3.0028,2.2678,0;6.4018,.1364,0;5.5359,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6699,-1.8637,0;2.9079,-2.1425,0;3.8038,-.3638,0;7.3738,1.6354,0;4.1701,-3.4066,0;-.8675,1.5033,0;5.0358,.5023,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;9.3517,.9211,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-.4327,-.2506,0;8.2871,-.2591,0;.868,2.0137,0;8.5575,2.2951,0;5.7306,-2.0183,0;5.9374,-2.655,0;5.6595,-3.5057,0;5.1194,-3.8994,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6519,-.2966,0;6.1518,.5694,0;5.7859,-.7967,0;

Duplicates CHEMBL5196969_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196969_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196969_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196969_s0.sdf

Formula	C₂₅H₂₃N₃O₅S
MW	477.53
InChIKey	DQRRSUMFACPNKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.5205
PSA	115
MR	132.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.49833
PM7_Total_Energy_ev	-5590.49087
PM7_Electronic_Energy_ev	-52606.91156
PM7_Dipole_Debye	3.97656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	424.34
PM7_COSMO_Volue_cubic_ang	549.29
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.910738952804288
OPENEYE_Name	3-[(2~{S})-2-(1-benzyl-6-methoxy-benzimidazol-1-ium-3-id-2-yl)sulfanyl-3-(2-furyl)propanoyl]oxazolidin-2-one
SMILES	c1ccc(cc1)C[n+]2c3cc(ccc3[n-]c2SC(C(=O)N4C(=O)OCC4)Cc5ccco5)OC
Canonical_SMILES	COc1ccc2c(c1)n(Cc1ccccc1)c([nH]2)S[C@H](C(=O)N1CCOC1=O)Cc1ccco1
InChI	1/C25H23N3O5S/c1-31-18-9-10-20-21(14-18)28(16-17-6-3-2-4-7-17)24(26-20)34-22(15-19-8-5-12-32-19)23(29)27-11-13-33-25(27)30/h2-10,12,14,22H,11,13,15-16H2,1H3
InChI_3D	1S/C25H24N3O5S/c1-31-18-9-10-20-21(14-18)28(16-17-6-3-2-4-7-17)24(26-20)34-22(15-19-8-5-12-32-19)23(29)27-11-13-33-25(27)30/h2-10,12,14,22,26H,11,13,15-16H2,1H3/t22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,9,8,7,20,11,21,10,24,23,12,15,16,13,14,25,19,17,18,26,28,27,30,29,33,31,32,34/E:(3,4)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCN-N+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7;s10d13;s8d10;d9;;;;;s20;;s12;s16;s19s24;s13s17;s14d17s23;s18s19s20;d18;d19;s11s16;s18s21;s15s22;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;8.8544,.9734,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;;8.1833,.23,0;.868,1.5137,0;8.3533,1.8387,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.2678,.6364,0;3.2858,.5022,0;3.8589,-2.4516,0;4.6699,-.8637,0;5.4808,-2.4514,0;5.1704,-3.402,0;-1.732,1.0008,0;3.0028,2.2678,0;6.4018,.1364,0;5.5359,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6699,-1.8637,0;2.9079,-2.1425,0;3.8038,-.3638,0;7.3738,1.6354,0;4.1701,-3.4066,0;-.8675,1.5033,0;5.0358,.5023,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;9.3517,.9211,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-.4327,-.2506,0;8.2871,-.2591,0;.868,2.0137,0;8.5575,2.2951,0;5.7306,-2.0183,0;5.9374,-2.655,0;5.6595,-3.5057,0;5.1194,-3.8994,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6519,-.2966,0;6.1518,.5694,0;5.7859,-.7967,0;
Duplicates	CHEMBL5196969_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196969_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196969_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196969_s0.sdf