CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112232_p0 (13395)

Formula C₂₀H₂₅N₃O₅S

MW 419.49

InChIKey IJIWBJJLSPLOBZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.1688

PSA 116.35

MR 114.661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.64835

PM7_Total_Energy_ev -5003.71315

PM7_Electronic_Energy_ev -41298.07036

PM7_Dipole_Debye 7.13289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 413.88

PM7_COSMO_Volue_cubic_ang 487.33

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 2.628808402793422

OPENEYE_Name (1~{S},2~{R},3~{S})-3-methyl-1-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-2-carbohydroxamic acid

SMILES c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCNC(C3C(=O)NO)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)NCCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C

InChI 1/C20H25N3O5S/c1-14-5-3-4-6-16(14)13-28-17-7-9-18(10-8-17)29(26,27)23-12-11-21-15(2)19(23)20(24)22-25/h3-10,15,19,21,25H,11-13H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H25N3O5S/c1-14-5-3-4-6-16(14)13-28-17-7-9-18(10-8-17)29(26,27)23-12-11-21-15(2)19(23)20(24)22-25/h3-10,15,19,21,25H,11-13H2,1-2H3,(H,22,24)/t15-,19+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,14,15,20,9,17,10,11,12,16,13,21,23,22,24,27,25,26,28,29/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s14;s13;s16;s9;s17;s10;s14s17;s15s16;s13;d13;;;s23;s11s20;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s27;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;3.4729,-6.0106,0;2.5994,-6.508,0;.8674,-4.508,0;.8674,-2.4976,0;3.4585,.3023,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;2.3397,2.6472,0;1.7334,-6.008,0;.8674,1.5126,0;.8674,-.4976,0;4.1006,-.4643,0;3.8014,1.2417,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;4.7735,-7.7632,0;3.4766,-8.5157,0;4.7768,-6.2638,0;2.1731,-7.7644,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;1.4834,-6.441,0;1.9834,-5.575,0;.8674,2.0126,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL112232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112232_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112232_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112232_p0.sdf

Formula	C₂₀H₂₅N₃O₅S
MW	419.49
InChIKey	IJIWBJJLSPLOBZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.1688
PSA	116.35
MR	114.661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.64835
PM7_Total_Energy_ev	-5003.71315
PM7_Electronic_Energy_ev	-41298.07036
PM7_Dipole_Debye	7.13289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	413.88
PM7_COSMO_Volue_cubic_ang	487.33
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	2.628808402793422
OPENEYE_Name	(1~{S},2~{R},3~{S})-3-methyl-1-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-2-carbohydroxamic acid
SMILES	c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCNC(C3C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)NCCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C
InChI	1/C20H25N3O5S/c1-14-5-3-4-6-16(14)13-28-17-7-9-18(10-8-17)29(26,27)23-12-11-21-15(2)19(23)20(24)22-25/h3-10,15,19,21,25H,11-13H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H25N3O5S/c1-14-5-3-4-6-16(14)13-28-17-7-9-18(10-8-17)29(26,27)23-12-11-21-15(2)19(23)20(24)22-25/h3-10,15,19,21,25H,11-13H2,1-2H3,(H,22,24)/t15-,19+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,14,15,20,9,17,10,11,12,16,13,21,23,22,24,27,25,26,28,29/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s14;s13;s16;s9;s17;s10;s14s17;s15s16;s13;d13;;;s23;s11s20;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s27;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;3.4729,-6.0106,0;2.5994,-6.508,0;.8674,-4.508,0;.8674,-2.4976,0;3.4585,.3023,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;2.3397,2.6472,0;1.7334,-6.008,0;.8674,1.5126,0;.8674,-.4976,0;4.1006,-.4643,0;3.8014,1.2417,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;4.7735,-7.7632,0;3.4766,-8.5157,0;4.7768,-6.2638,0;2.1731,-7.7644,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;1.4834,-6.441,0;1.9834,-5.575,0;.8674,2.0126,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL112232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112232_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112232_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112232_p0.sdf