CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101006 (1064)

Formula C₂₃H₂₆N₄O₄S

MW 454.54

InChIKey IEHVIRKPYKEKNY-SDLMPETONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.7742

PSA 148.62

MR 123.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.56993

PM7_Total_Energy_ev -5277.66407

PM7_Electronic_Energy_ev -45647.66039

PM7_Dipole_Debye 2.18113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 440.01

PM7_COSMO_Volue_cubic_ang 549.5

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.714472545139748

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-1~{H}-indole-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2cc3ccccc3[nH]2

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1cc2c([nH]1)cccc2

InChI 1/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/f/h24,26-27H

InChI_3D 1S/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/t20-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,20,7,8,6,9,19,21,10,18,22,12,11,13,14,23,16,17,15,26,24,25,27,29,30,28,31,32/E:(2,3)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6s10;d7s8;d9s11;d10;s14;;;s12;s16;s19;s20;;s17s22;s13s14;s15s23;s17s18;s16;d15;d16;d17;s27;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;/rC:6.6515,6.8789,0;;5.784,6.3814,0;7.519,6.3815,0;0,1.0058,0;.868,-.4978,0;5.784,5.3762,0;7.519,5.3763,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.6516,4.8685,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7861,-4.6315,0;5.7857,2.3685,0;6.6516,3.8685,0;5.786,-3.6315,0;5.786,-2.6315,0;5.7859,-1.6315,0;5.7858,.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;6.6517,2.8685,0;4.9201,-5.1316,0;4.7858,-.3636,0;6.6521,-5.1315,0;4.9196,2.8684,0;4.9202,-6.1316,0;5.7859,-.6315,0;6.6514,7.3789,0;-.4327,-.2506,0;5.3513,6.632,0;7.9516,6.6321,0;-.4337,1.2545,0;.8677,-.9978,0;5.3503,5.1274,0;7.9528,5.1276,0;.868,2.0138,0;2.8483,-.788,0;6.1516,3.8685,0;7.1516,3.8685,0;6.286,-3.6315,0;5.286,-3.6316,0;6.286,-2.6315,0;5.286,-2.6316,0;6.2859,-1.6315,0;5.2859,-1.6316,0;5.2858,.3684,0;6.2858,.3685,0;6.2857,1.3685,0;2.8483,1.7924,0;4.5357,1.8014,0;7.0847,2.6185,0;4.4871,-4.8816,0;4.4872,-6.3816,0;

Duplicates CHEMBL101006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101006.sdf

Formula	C₂₃H₂₆N₄O₄S
MW	454.54
InChIKey	IEHVIRKPYKEKNY-SDLMPETONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.7742
PSA	148.62
MR	123.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.56993
PM7_Total_Energy_ev	-5277.66407
PM7_Electronic_Energy_ev	-45647.66039
PM7_Dipole_Debye	2.18113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	440.01
PM7_COSMO_Volue_cubic_ang	549.5
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.714472545139748
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2cc3ccccc3[nH]2
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1cc2c([nH]1)cccc2
InChI	1/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/f/h24,26-27H
InChI_3D	1S/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/t20-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,20,7,8,6,9,19,21,10,18,22,12,11,13,14,23,16,17,15,26,24,25,27,29,30,28,31,32/E:(2,3)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6s10;d7s8;d9s11;d10;s14;;;s12;s16;s19;s20;;s17s22;s13s14;s15s23;s17s18;s16;d15;d16;d17;s27;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;/rC:6.6515,6.8789,0;;5.784,6.3814,0;7.519,6.3815,0;0,1.0058,0;.868,-.4978,0;5.784,5.3762,0;7.519,5.3763,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.6516,4.8685,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7861,-4.6315,0;5.7857,2.3685,0;6.6516,3.8685,0;5.786,-3.6315,0;5.786,-2.6315,0;5.7859,-1.6315,0;5.7858,.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;6.6517,2.8685,0;4.9201,-5.1316,0;4.7858,-.3636,0;6.6521,-5.1315,0;4.9196,2.8684,0;4.9202,-6.1316,0;5.7859,-.6315,0;6.6514,7.3789,0;-.4327,-.2506,0;5.3513,6.632,0;7.9516,6.6321,0;-.4337,1.2545,0;.8677,-.9978,0;5.3503,5.1274,0;7.9528,5.1276,0;.868,2.0138,0;2.8483,-.788,0;6.1516,3.8685,0;7.1516,3.8685,0;6.286,-3.6315,0;5.286,-3.6316,0;6.286,-2.6315,0;5.286,-2.6316,0;6.2859,-1.6315,0;5.2859,-1.6316,0;5.2858,.3684,0;6.2858,.3685,0;6.2857,1.3685,0;2.8483,1.7924,0;4.5357,1.8014,0;7.0847,2.6185,0;4.4871,-4.8816,0;4.4872,-6.3816,0;
Duplicates	CHEMBL101006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101006.sdf