CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112050_s0_p7 (13174)

Formula C₂₁H₂₁NO₅S

MW 399.46

InChIKey FRPNTLUZPVREQA-UJHBWGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.2875

PSA 120.64

MR 112.918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.59939

PM7_Total_Energy_ev -4699.50902

PM7_Electronic_Energy_ev -40391.91954

PM7_Dipole_Debye 29.72111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.061

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 356.78

PM7_COSMO_Volue_cubic_ang 464.17

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 7.061

PM7_Energy_Gap_ev 5.571

PM7_Global_Hardness_ev 2.7855

PM7_Global_Softness_ev 0.3590019745108598

PM7_Chemical_Potential_ev -4.2755

PM7_Electronigativity_ev 4.2755

PM7_Back_Donation_Energy_ev -0.696375

PM7_Electrophilicity_ev 3.28126014180578

OPENEYE_Name 7-hydroxy-8-[(1~{S},3~{R},4~{R})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-2-phenylsulfanyl-chromen-5-olate

SMILES c1ccc(cc1)Sc2cc(=O)c3c(o2)c(c(cc3[O-])O)C4CC[NH+](CC4O)C

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)O)c1c(O)cc(c2c1oc(Sc1ccccc1)cc2=O)O

InChI 1/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3/f/h24h,22H

InChI_3D 1S/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3/p+1/t13-,17-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,16,17,6,13,18,12,19,11,10,14,20,15,8,7,9,22,26,25,23,27,24,28/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d7s8;d6s7;s6d8;d4s5;;s7s13;d13;;s16;;s8s16;s18s19;;s17s18s21;d14;s9s15;s10;s11;s20;s12s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:2.8131,-7.1201,0;1.8281,-6.9476,0;3.4594,-6.357,0;1.4859,-6.0024,0;3.1173,-5.4118,0;-2.7612,-1.9444,0;-1.4314,-3.0604,0;-1.1236,-1.3417,0;-.7836,-2.2895,0;-2.4157,-2.8834,0;-2.1152,-1.1736,0;2.1287,-5.2297,0;-.0993,-4.1799,0;-1.0897,-4.0017,0;.5485,-3.4089,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;-1.7341,-4.7664,0;.206,-2.4597,0;-3.0584,-3.6495,0;-2.4606,-.2351,0;1.4629,-1.1481,0;1.533,-3.5843,0;2.9833,-7.5902,0;1.5066,-7.3305,0;3.9516,-6.4454,0;.9934,-5.9162,0;3.4404,-5.0303,0;-3.2538,-1.8586,0;.0708,-4.6501,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.36,.5838,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.9533,-.1501,0;1.9551,-1.2359,0;.3221,2.3928,0;

Duplicates CHEMBL112050_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112050_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112050_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112050_s0_p7.sdf

Formula	C₂₁H₂₁NO₅S
MW	399.46
InChIKey	FRPNTLUZPVREQA-UJHBWGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.2875
PSA	120.64
MR	112.918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.59939
PM7_Total_Energy_ev	-4699.50902
PM7_Electronic_Energy_ev	-40391.91954
PM7_Dipole_Debye	29.72111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.061
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	356.78
PM7_COSMO_Volue_cubic_ang	464.17
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	7.061
PM7_Energy_Gap_ev	5.571
PM7_Global_Hardness_ev	2.7855
PM7_Global_Softness_ev	0.3590019745108598
PM7_Chemical_Potential_ev	-4.2755
PM7_Electronigativity_ev	4.2755
PM7_Back_Donation_Energy_ev	-0.696375
PM7_Electrophilicity_ev	3.28126014180578
OPENEYE_Name	7-hydroxy-8-[(1~{S},3~{R},4~{R})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-2-phenylsulfanyl-chromen-5-olate
SMILES	c1ccc(cc1)Sc2cc(=O)c3c(o2)c(c(cc3[O-])O)C4CC[NH+](CC4O)C
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)O)c1c(O)cc(c2c1oc(Sc1ccccc1)cc2=O)O
InChI	1/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3/f/h24h,22H
InChI_3D	1S/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3/p+1/t13-,17-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,16,17,6,13,18,12,19,11,10,14,20,15,8,7,9,22,26,25,23,27,24,28/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d7s8;d6s7;s6d8;d4s5;;s7s13;d13;;s16;;s8s16;s18s19;;s17s18s21;d14;s9s15;s10;s11;s20;s12s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:2.8131,-7.1201,0;1.8281,-6.9476,0;3.4594,-6.357,0;1.4859,-6.0024,0;3.1173,-5.4118,0;-2.7612,-1.9444,0;-1.4314,-3.0604,0;-1.1236,-1.3417,0;-.7836,-2.2895,0;-2.4157,-2.8834,0;-2.1152,-1.1736,0;2.1287,-5.2297,0;-.0993,-4.1799,0;-1.0897,-4.0017,0;.5485,-3.4089,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;-1.7341,-4.7664,0;.206,-2.4597,0;-3.0584,-3.6495,0;-2.4606,-.2351,0;1.4629,-1.1481,0;1.533,-3.5843,0;2.9833,-7.5902,0;1.5066,-7.3305,0;3.9516,-6.4454,0;.9934,-5.9162,0;3.4404,-5.0303,0;-3.2538,-1.8586,0;.0708,-4.6501,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.36,.5838,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.9533,-.1501,0;1.9551,-1.2359,0;.3221,2.3928,0;
Duplicates	CHEMBL112050_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112050_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112050_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112050_s0_p7.sdf