CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100280_p0 (299)

Formula C₂₀H₂₅N₃O₆S

MW 435.49

InChIKey WGMQZHYPIKBUML-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.8811

PSA 116.79

MR 113.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.77763

PM7_Total_Energy_ev -5298.36773

PM7_Electronic_Energy_ev -46893.47941

PM7_Dipole_Debye 6.62955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 392.47

PM7_COSMO_Volue_cubic_ang 502.98

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.8154826547326546

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-(morpholinomethyl)benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)CN2CCOCC2)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)CN1CCOCC1)C

InChI 1/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)

AuxInfo 1/1/N:18,19,1,3,2,4,5,6,7,14,15,16,17,20,9,11,12,8,10,13,22,23,21,24,28,25,26,29,27,30/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;s9;s14s15s20;s13;s10s18;d13;;;s16s17;s22;s11s19;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s28;/rC:-.0046,-3.9976,0;.8586,-4.5026,0;-.0045,-2.9975,0;6.7306,-3.1424,0;5.8587,-4.6424,0;5.8616,-2.6372,0;4.9896,-4.1372,0;1.7306,-4.0026,0;.8675,-2.4975,0;1.7395,-2.9975,0;6.7248,-4.1424,0;4.9867,-3.1321,0;2.5936,-4.5077,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2605,-1.127,0;7.5864,-5.645,0;.8675,-1.4975,0;.8675,-.4975,0;2.5877,-5.5077,0;3.2576,-2.127,0;3.4626,-4.0128,0;4.6247,-1.765,0;3.6196,-3.4941,0;.8675,1.5129,0;3.4508,-6.0128,0;7.5893,-4.645,0;4.1221,-2.6295,0;-.4383,-4.2463,0;.8564,-5.0026,0;-.4371,-2.7469,0;7.1647,-2.8943,0;5.8579,-5.1424,0;5.8645,-2.1372,0;4.5566,-4.3872,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.7605,-1.1255,0;3.7605,-1.1285,0;3.262,-.627,0;7.0864,-5.6435,0;8.0864,-5.6464,0;7.5849,-6.145,0;1.3675,-1.4975,0;.3675,-1.4975,0;2.1532,-5.7551,0;3.4478,-6.5128,0;

Duplicates CHEMBL100280_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.sdf

Formula	C₂₀H₂₅N₃O₆S
MW	435.49
InChIKey	WGMQZHYPIKBUML-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.8811
PSA	116.79
MR	113.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.77763
PM7_Total_Energy_ev	-5298.36773
PM7_Electronic_Energy_ev	-46893.47941
PM7_Dipole_Debye	6.62955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	392.47
PM7_COSMO_Volue_cubic_ang	502.98
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.8154826547326546
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-(morpholinomethyl)benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)CN2CCOCC2)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)CN1CCOCC1)C
InChI	1/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)
AuxInfo	1/1/N:18,19,1,3,2,4,5,6,7,14,15,16,17,20,9,11,12,8,10,13,22,23,21,24,28,25,26,29,27,30/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;s9;s14s15s20;s13;s10s18;d13;;;s16s17;s22;s11s19;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s28;/rC:-.0046,-3.9976,0;.8586,-4.5026,0;-.0045,-2.9975,0;6.7306,-3.1424,0;5.8587,-4.6424,0;5.8616,-2.6372,0;4.9896,-4.1372,0;1.7306,-4.0026,0;.8675,-2.4975,0;1.7395,-2.9975,0;6.7248,-4.1424,0;4.9867,-3.1321,0;2.5936,-4.5077,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2605,-1.127,0;7.5864,-5.645,0;.8675,-1.4975,0;.8675,-.4975,0;2.5877,-5.5077,0;3.2576,-2.127,0;3.4626,-4.0128,0;4.6247,-1.765,0;3.6196,-3.4941,0;.8675,1.5129,0;3.4508,-6.0128,0;7.5893,-4.645,0;4.1221,-2.6295,0;-.4383,-4.2463,0;.8564,-5.0026,0;-.4371,-2.7469,0;7.1647,-2.8943,0;5.8579,-5.1424,0;5.8645,-2.1372,0;4.5566,-4.3872,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.7605,-1.1255,0;3.7605,-1.1285,0;3.262,-.627,0;7.0864,-5.6435,0;8.0864,-5.6464,0;7.5849,-6.145,0;1.3675,-1.4975,0;.3675,-1.4975,0;2.1532,-5.7551,0;3.4478,-6.5128,0;
Duplicates	CHEMBL100280_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p0.sdf