CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103545 (3647)

Formula C₂₆H₂₉N₃O₄S

MW 479.59

InChIKey IOEBTFUMDJIWRP-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.375

PSA 132.83

MR 133.99

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.96856

PM7_Total_Energy_ev -5500.73128

PM7_Electronic_Energy_ev -50909.52606

PM7_Dipole_Debye 2.30212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 455.67

PM7_COSMO_Volue_cubic_ang 597.87

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.7607142993266423

OPENEYE_Name (2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-[[2-(1-naphthyl)acetyl]amino]propanamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)Cc2cccc3c2cccc3

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1cccc2c1cccc2

InChI 1/C26H29N3O4S/c30-24(29-33)14-7-15-34-18-23(26(32)27-17-19-8-2-1-3-9-19)28-25(31)16-21-12-6-11-20-10-4-5-13-22(20)21/h1-6,8-13,23,33H,7,14-18H2,(H,27,32)(H,28,31)(H,29,30)/f/h27-29H

InChI_3D 1S/C26H29N3O4S/c30-24(29-33)14-7-15-34-18-23(26(32)27-17-19-8-2-1-3-9-19)28-25(31)16-21-12-6-11-20-10-4-5-13-22(20)21/h1-6,8-13,23,33H,7,14-18H2,(H,27,32)(H,28,31)(H,29,30)/t23-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,23,10,11,7,9,12,8,22,24,20,21,25,15,13,16,14,26,18,17,19,27,28,29,31,30,32,33,34/E:(2,3)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s16s17;s15;s18;s22;s23;;s19s25;s19s21;s17s26;s18;d17;d18;d19;s29;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;/rC:-3.7869,5.8614,0;;0,1.0057,0;-3.2871,4.9952,0;-3.2917,6.7302,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-2.2819,4.9979,0;-2.2865,6.7329,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-1.7765,5.8667,0;2.6012,1.5124,0;2.5959,3.5124,0;7.7258,5.0261,0;.7258,5.0074,0;2.5985,2.5124,0;-.7765,5.8694,0;6.7258,5.0234,0;5.7258,5.0208,0;4.7258,5.0181,0;2.7258,5.0127,0;1.7258,5.0101,0;.2235,5.8721,0;1.7285,4.0101,0;8.2281,4.1614,0;3.4605,4.0147,0;8.2235,5.8935,0;.2281,4.14,0;9.2281,4.1641,0;3.7258,5.0154,0;-4.2869,5.86,0;-.4327,-.2506,0;-.4337,1.2544,0;-3.5365,4.5619,0;-3.5435,7.1622,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-2.032,4.5648,0;-2.0389,7.1673,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;-.7751,5.3694,0;-.7778,6.3694,0;6.7245,5.5234,0;6.7271,4.5234,0;5.7245,5.5208,0;5.7271,4.5208,0;4.7245,5.5181,0;4.7272,4.5181,0;2.7272,4.5127,0;2.7245,5.5127,0;1.7245,5.5101,0;.4724,6.3058,0;1.2962,3.7589,0;7.9793,3.7277,0;9.4793,3.7317,0;

Duplicates CHEMBL103545

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103545.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103545.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103545.sdf

Formula	C₂₆H₂₉N₃O₄S
MW	479.59
InChIKey	IOEBTFUMDJIWRP-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.375
PSA	132.83
MR	133.99
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.96856
PM7_Total_Energy_ev	-5500.73128
PM7_Electronic_Energy_ev	-50909.52606
PM7_Dipole_Debye	2.30212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	455.67
PM7_COSMO_Volue_cubic_ang	597.87
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.7607142993266423
OPENEYE_Name	(2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-[[2-(1-naphthyl)acetyl]amino]propanamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)Cc2cccc3c2cccc3
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1cccc2c1cccc2
InChI	1/C26H29N3O4S/c30-24(29-33)14-7-15-34-18-23(26(32)27-17-19-8-2-1-3-9-19)28-25(31)16-21-12-6-11-20-10-4-5-13-22(20)21/h1-6,8-13,23,33H,7,14-18H2,(H,27,32)(H,28,31)(H,29,30)/f/h27-29H
InChI_3D	1S/C26H29N3O4S/c30-24(29-33)14-7-15-34-18-23(26(32)27-17-19-8-2-1-3-9-19)28-25(31)16-21-12-6-11-20-10-4-5-13-22(20)21/h1-6,8-13,23,33H,7,14-18H2,(H,27,32)(H,28,31)(H,29,30)/t23-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,23,10,11,7,9,12,8,22,24,20,21,25,15,13,16,14,26,18,17,19,27,28,29,31,30,32,33,34/E:(2,3)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s16s17;s15;s18;s22;s23;;s19s25;s19s21;s17s26;s18;d17;d18;d19;s29;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;/rC:-3.7869,5.8614,0;;0,1.0057,0;-3.2871,4.9952,0;-3.2917,6.7302,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-2.2819,4.9979,0;-2.2865,6.7329,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-1.7765,5.8667,0;2.6012,1.5124,0;2.5959,3.5124,0;7.7258,5.0261,0;.7258,5.0074,0;2.5985,2.5124,0;-.7765,5.8694,0;6.7258,5.0234,0;5.7258,5.0208,0;4.7258,5.0181,0;2.7258,5.0127,0;1.7258,5.0101,0;.2235,5.8721,0;1.7285,4.0101,0;8.2281,4.1614,0;3.4605,4.0147,0;8.2235,5.8935,0;.2281,4.14,0;9.2281,4.1641,0;3.7258,5.0154,0;-4.2869,5.86,0;-.4327,-.2506,0;-.4337,1.2544,0;-3.5365,4.5619,0;-3.5435,7.1622,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-2.032,4.5648,0;-2.0389,7.1673,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;-.7751,5.3694,0;-.7778,6.3694,0;6.7245,5.5234,0;6.7271,4.5234,0;5.7245,5.5208,0;5.7271,4.5208,0;4.7245,5.5181,0;4.7272,4.5181,0;2.7272,4.5127,0;2.7245,5.5127,0;1.7245,5.5101,0;.4724,6.3058,0;1.2962,3.7589,0;7.9793,3.7277,0;9.4793,3.7317,0;
Duplicates	CHEMBL103545
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103545.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103545.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103545.sdf