CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105422_s0 (5627)

Formula C₂₄H₃₁N₃O₇S₂

MW 537.64

InChIKey AXBFSSCCVFPFFC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.31

logP 3.1518

PSA 159.16

MR 138.785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.75021

PM7_Total_Energy_ev -6343.65664

PM7_Electronic_Energy_ev -60946.44288

PM7_Dipole_Debye 8.11047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 490.27

PM7_COSMO_Volue_cubic_ang 620.95

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.556268283392585

OPENEYE_Name (2~{R})-4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-(2-morpholino-2-oxo-ethyl)amino]butanehydroxamic acid

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)N2CCOCC2)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N1CCOCC1)CCSCc1ccccc1

InChI 1/C24H31N3O7S2/c1-33-20-7-9-21(10-8-20)36(31,32)27(17-23(28)26-12-14-34-15-13-26)22(24(29)25-30)11-16-35-18-19-5-3-2-4-6-19/h2-10,22,30H,11-18H2,1H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H31N3O7S2/c1-33-20-7-9-21(10-8-20)36(31,32)27(17-23(28)26-12-14-34-15-13-26)22(24(29)25-30)11-16-35-18-19-5-3-2-4-6-19/h2-10,22,30H,11-18H2,1H3,(H,25,29)/t22-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,22,15,16,17,18,23,21,20,10,11,12,24,13,14,26,25,27,28,29,33,30,31,34,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(31,32)/F:m/E:m/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;;s10;s13;;s22;s14s22;s13s15s16;s14;s21s24;d13;d14;;;s17s18;s26;s11s19;s20s23;s12s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s33;/rC:6.1459,-3.4975,0;5.6484,-4.365,0;5.6484,-2.63,0;4.6432,-4.365,0;4.6432,-2.63,0;-3.4731,.0102,0;-4.3406,-1.4923,0;-2.6025,-.4924,0;-3.47,-1.9949,0;4.1355,-3.4975,0;-4.3377,-.4923,0;-2.5966,-1.4975,0;.8675,-1.4975,0;-.8645,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.0697,-.4923,0;3.1355,-3.4975,0;.0015,-1.9975,0;.1355,-3.4975,0;1.1355,-3.4975,0;-.8645,-3.4975,0;.8675,-.4975,0;-1.7306,-4.9975,0;-.8645,-2.4975,0;1.7335,-1.9975,0;.0015,-4.9975,0;-1.2306,-1.1315,0;-2.2306,-2.8635,0;.8675,1.5129,0;-1.7306,-5.9975,0;-5.2037,.0077,0;2.1355,-3.4975,0;-1.7306,-1.9975,0;6.6459,-3.4975,0;5.899,-4.7976,0;5.899,-2.1973,0;4.3944,-4.7987,0;4.3944,-2.1962,0;-3.4738,.5102,0;-4.7739,-1.7417,0;-2.1703,-.2411,0;-3.4715,-2.4949,0;-.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;-5.8197,-.9253,0;-6.3197,-.0593,0;-6.5027,-.7423,0;3.1355,-3.9975,0;3.1355,-2.9975,0;.2515,-2.4305,0;-.2485,-1.5645,0;.1355,-3.9975,0;.1355,-2.9975,0;1.1355,-2.9975,0;1.1355,-3.9975,0;-1.3645,-3.4975,0;-2.1636,-4.7475,0;-2.1636,-6.2475,0;

Duplicates CHEMBL105422_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105422_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105422_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105422_s0.sdf

Formula	C₂₄H₃₁N₃O₇S₂
MW	537.64
InChIKey	AXBFSSCCVFPFFC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.31
logP	3.1518
PSA	159.16
MR	138.785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.75021
PM7_Total_Energy_ev	-6343.65664
PM7_Electronic_Energy_ev	-60946.44288
PM7_Dipole_Debye	8.11047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	490.27
PM7_COSMO_Volue_cubic_ang	620.95
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.556268283392585
OPENEYE_Name	(2~{R})-4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-(2-morpholino-2-oxo-ethyl)amino]butanehydroxamic acid
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)N2CCOCC2)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N1CCOCC1)CCSCc1ccccc1
InChI	1/C24H31N3O7S2/c1-33-20-7-9-21(10-8-20)36(31,32)27(17-23(28)26-12-14-34-15-13-26)22(24(29)25-30)11-16-35-18-19-5-3-2-4-6-19/h2-10,22,30H,11-18H2,1H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H31N3O7S2/c1-33-20-7-9-21(10-8-20)36(31,32)27(17-23(28)26-12-14-34-15-13-26)22(24(29)25-30)11-16-35-18-19-5-3-2-4-6-19/h2-10,22,30H,11-18H2,1H3,(H,25,29)/t22-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,22,15,16,17,18,23,21,20,10,11,12,24,13,14,26,25,27,28,29,33,30,31,34,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(31,32)/F:m/E:m/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;;s10;s13;;s22;s14s22;s13s15s16;s14;s21s24;d13;d14;;;s17s18;s26;s11s19;s20s23;s12s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s33;/rC:6.1459,-3.4975,0;5.6484,-4.365,0;5.6484,-2.63,0;4.6432,-4.365,0;4.6432,-2.63,0;-3.4731,.0102,0;-4.3406,-1.4923,0;-2.6025,-.4924,0;-3.47,-1.9949,0;4.1355,-3.4975,0;-4.3377,-.4923,0;-2.5966,-1.4975,0;.8675,-1.4975,0;-.8645,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.0697,-.4923,0;3.1355,-3.4975,0;.0015,-1.9975,0;.1355,-3.4975,0;1.1355,-3.4975,0;-.8645,-3.4975,0;.8675,-.4975,0;-1.7306,-4.9975,0;-.8645,-2.4975,0;1.7335,-1.9975,0;.0015,-4.9975,0;-1.2306,-1.1315,0;-2.2306,-2.8635,0;.8675,1.5129,0;-1.7306,-5.9975,0;-5.2037,.0077,0;2.1355,-3.4975,0;-1.7306,-1.9975,0;6.6459,-3.4975,0;5.899,-4.7976,0;5.899,-2.1973,0;4.3944,-4.7987,0;4.3944,-2.1962,0;-3.4738,.5102,0;-4.7739,-1.7417,0;-2.1703,-.2411,0;-3.4715,-2.4949,0;-.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;-5.8197,-.9253,0;-6.3197,-.0593,0;-6.5027,-.7423,0;3.1355,-3.9975,0;3.1355,-2.9975,0;.2515,-2.4305,0;-.2485,-1.5645,0;.1355,-3.9975,0;.1355,-2.9975,0;1.1355,-2.9975,0;1.1355,-3.9975,0;-1.3645,-3.4975,0;-2.1636,-4.7475,0;-2.1636,-6.2475,0;
Duplicates	CHEMBL105422_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105422_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105422_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105422_s0.sdf