CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101163 (1244)

Formula C₂₃H₂₉N₃O₆S

MW 475.56

InChIKey XPJWQNMMYQJMNW-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.3101

PSA 151.29

MR 124.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.96816

PM7_Total_Energy_ev -5722.41377

PM7_Electronic_Energy_ev -49860.07568

PM7_Dipole_Debye 3.99676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 466.4

PM7_COSMO_Volue_cubic_ang 581.31

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.4656529085203958

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-3,5-dimethoxy-benzamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2cc(cc(c2)OC)OC

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1cc(OC)cc(c1)OC

InChI 1/C23H29N3O6S/c1-31-18-11-17(12-19(13-18)32-2)22(28)25-20(15-33-10-6-9-21(27)26-30)23(29)24-14-16-7-4-3-5-8-16/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/f/h24-26H

InChI_3D 1S/C23H29N3O6S/c1-31-18-11-17(12-19(13-18)32-2)22(28)25-20(15-33-10-6-9-21(27)26-30)23(29)24-14-16-7-4-3-5-8-16/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t20-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,20,4,5,19,21,6,7,8,18,22,10,9,11,12,23,14,13,15,25,24,26,28,27,29,30,31,32,33/E:(1,2)(4,5)(7,8)(11,12)(18,19)(31,32)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;s9;;;;;s10;s14;s19;s20;;s15s22;s13s23;s15s18;s14;d13;d14;d15;s26;s11s16;s12s17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8673,5.5111,0;-3.8699,7.2462,0;-5.3712,6.3765,0;-3.366,6.3764,0;0,2.0104,0;-4.8673,5.5067,0;-4.875,7.2507,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-6.3648,4.6364,0;-4.8775,8.9827,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.7321,12.0104,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-1.7321,13.0104,0;-5.3648,4.6393,0;-5.3763,8.116,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6167,5.0784,0;-3.6192,7.6789,0;-5.8712,6.3743,0;-6.3663,5.1364,0;-6.3633,4.1364,0;-6.8648,4.6349,0;-4.4442,8.7334,0;-5.3109,9.2321,0;-4.6282,9.4161,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.116,5.0774,0;.433,4.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;

Duplicates CHEMBL101163

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101163.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101163.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101163.sdf

Formula	C₂₃H₂₉N₃O₆S
MW	475.56
InChIKey	XPJWQNMMYQJMNW-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.3101
PSA	151.29
MR	124.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.96816
PM7_Total_Energy_ev	-5722.41377
PM7_Electronic_Energy_ev	-49860.07568
PM7_Dipole_Debye	3.99676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	466.4
PM7_COSMO_Volue_cubic_ang	581.31
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.4656529085203958
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-3,5-dimethoxy-benzamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2cc(cc(c2)OC)OC
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1cc(OC)cc(c1)OC
InChI	1/C23H29N3O6S/c1-31-18-11-17(12-19(13-18)32-2)22(28)25-20(15-33-10-6-9-21(27)26-30)23(29)24-14-16-7-4-3-5-8-16/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/f/h24-26H
InChI_3D	1S/C23H29N3O6S/c1-31-18-11-17(12-19(13-18)32-2)22(28)25-20(15-33-10-6-9-21(27)26-30)23(29)24-14-16-7-4-3-5-8-16/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t20-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,20,4,5,19,21,6,7,8,18,22,10,9,11,12,23,14,13,15,25,24,26,28,27,29,30,31,32,33/E:(1,2)(4,5)(7,8)(11,12)(18,19)(31,32)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;s9;;;;;s10;s14;s19;s20;;s15s22;s13s23;s15s18;s14;d13;d14;d15;s26;s11s16;s12s17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8673,5.5111,0;-3.8699,7.2462,0;-5.3712,6.3765,0;-3.366,6.3764,0;0,2.0104,0;-4.8673,5.5067,0;-4.875,7.2507,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-6.3648,4.6364,0;-4.8775,8.9827,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.7321,12.0104,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-1.7321,13.0104,0;-5.3648,4.6393,0;-5.3763,8.116,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6167,5.0784,0;-3.6192,7.6789,0;-5.8712,6.3743,0;-6.3663,5.1364,0;-6.3633,4.1364,0;-6.8648,4.6349,0;-4.4442,8.7334,0;-5.3109,9.2321,0;-4.6282,9.4161,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.116,5.0774,0;.433,4.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;
Duplicates	CHEMBL101163
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101163.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101163.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101163.sdf