CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101653_s0_p0_t0 (1767)

Formula C₂₄H₃₅N₅O₁₀S

MW 585.63

InChIKey WNYIJZVMMGPFJN-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.72

logP 4.3015

PSA 261.44

MR 145.646

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.4964

PM7_Total_Energy_ev -7476.70539

PM7_Electronic_Energy_ev -75991.02923

PM7_Dipole_Debye 6.92538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -2.216

PM7_COSMO_Area_square_ang 531.99

PM7_COSMO_Volue_cubic_ang 699.69

PM7_Electron_Affinity_ev 2.216

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -5.9025

PM7_Electronigativity_ev 5.9025

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 4.7252822799403225

OPENEYE_Name butyl (2~{S})-2-amino-5-[[(1~{R})-2-[(2-butoxy-2-oxo-ethyl)amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)OCCCC)NC(=O)CCC(C(=O)OCCCC)N

Canonical_SMILES CCCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCCC)N)CSc1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C24H35N5O10S/c1-3-5-11-38-22(31)14-26-23(32)18(27-21(30)10-8-17(25)24(33)39-12-6-4-2)15-40-20-9-7-16(28(34)35)13-19(20)29(36)37/h7,9,13,17-18H,3-6,8,10-12,14-15,25H2,1-2H3,(H,26,32)(H,27,30)/f/h26-27H

InChI_3D 1S/C24H37N5O10S/c1-3-5-11-38-22(31)14-26-23(32)18(27-21(30)10-8-17(25)24(33)39-12-6-4-2)15-40-20-9-7-16(28(34)35)13-19(20)29(36)37/h7,9,13,17-18H,3-6,8,10-12,14-15,25H2,1-2H3,(H,26,32)(H,27,30)(H,34,35)(H,36,37)/t17-,18-/m0/s1

AuxInfo 1/1/N:11,12,15,16,18,19,1,17,2,13,20,21,3,14,22,4,24,23,5,6,7,9,8,10,25,26,27,28,29,32,34,33,35,30,36,31,37,38,39,40/E:(34,35)(36,37)/F:m/E:m/CRV:28.5,29.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;s18;s19;;s8s22;s10s17;s24;s8s14;s7s23;s4;s5;s28;s29;d7;d8;d9;d10;d28;d29;s9s20;s10s21;s6s22;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;1.7679,8.3405,0;-9.5263,6.5104,0;3.2679,12.6707,0;.2679,5.7425,0;-4.3301,4.5104,0;-8.6603,6.0104,0;2.7679,11.8046,0;.7679,6.6085,0;-7.7942,5.5104,0;2.2679,10.9386,0;-6.9282,5.0104,0;1.7679,10.0726,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;2.134,6.9745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-6.0622,4.5104,0;1.2679,9.2066,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-9.7763,6.0774,0;-9.2763,6.9434,0;-9.9593,6.7604,0;2.8349,12.9207,0;3.701,12.4207,0;3.5179,13.1037,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-8.4103,6.4434,0;-8.9103,5.5774,0;3.201,11.5546,0;2.3349,12.0546,0;.3349,6.8585,0;1.201,6.3585,0;-7.5442,5.9434,0;-8.0442,5.0774,0;2.701,10.6886,0;1.8349,11.1886,0;-6.6782,5.4434,0;-7.1782,4.5774,0;2.201,9.8226,0;1.3349,10.3226,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.567,7.2245,0;2.134,6.4745,0;-3.4641,3.5104,0;-1.4821,5.3094,0;

Duplicates CHEMBL101653_s0_p0_t0;CHEMBL3936428_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t0.sdf

Formula	C₂₄H₃₅N₅O₁₀S
MW	585.63
InChIKey	WNYIJZVMMGPFJN-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.72
logP	4.3015
PSA	261.44
MR	145.646
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.4964
PM7_Total_Energy_ev	-7476.70539
PM7_Electronic_Energy_ev	-75991.02923
PM7_Dipole_Debye	6.92538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-2.216
PM7_COSMO_Area_square_ang	531.99
PM7_COSMO_Volue_cubic_ang	699.69
PM7_Electron_Affinity_ev	2.216
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-5.9025
PM7_Electronigativity_ev	5.9025
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	4.7252822799403225
OPENEYE_Name	butyl (2~{S})-2-amino-5-[[(1~{R})-2-[(2-butoxy-2-oxo-ethyl)amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)OCCCC)NC(=O)CCC(C(=O)OCCCC)N
Canonical_SMILES	CCCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCCC)N)CSc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C24H35N5O10S/c1-3-5-11-38-22(31)14-26-23(32)18(27-21(30)10-8-17(25)24(33)39-12-6-4-2)15-40-20-9-7-16(28(34)35)13-19(20)29(36)37/h7,9,13,17-18H,3-6,8,10-12,14-15,25H2,1-2H3,(H,26,32)(H,27,30)/f/h26-27H
InChI_3D	1S/C24H37N5O10S/c1-3-5-11-38-22(31)14-26-23(32)18(27-21(30)10-8-17(25)24(33)39-12-6-4-2)15-40-20-9-7-16(28(34)35)13-19(20)29(36)37/h7,9,13,17-18H,3-6,8,10-12,14-15,25H2,1-2H3,(H,26,32)(H,27,30)(H,34,35)(H,36,37)/t17-,18-/m0/s1
AuxInfo	1/1/N:11,12,15,16,18,19,1,17,2,13,20,21,3,14,22,4,24,23,5,6,7,9,8,10,25,26,27,28,29,32,34,33,35,30,36,31,37,38,39,40/E:(34,35)(36,37)/F:m/E:m/CRV:28.5,29.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;s18;s19;;s8s22;s10s17;s24;s8s14;s7s23;s4;s5;s28;s29;d7;d8;d9;d10;d28;d29;s9s20;s10s21;s6s22;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;1.7679,8.3405,0;-9.5263,6.5104,0;3.2679,12.6707,0;.2679,5.7425,0;-4.3301,4.5104,0;-8.6603,6.0104,0;2.7679,11.8046,0;.7679,6.6085,0;-7.7942,5.5104,0;2.2679,10.9386,0;-6.9282,5.0104,0;1.7679,10.0726,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;2.134,6.9745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-6.0622,4.5104,0;1.2679,9.2066,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-9.7763,6.0774,0;-9.2763,6.9434,0;-9.9593,6.7604,0;2.8349,12.9207,0;3.701,12.4207,0;3.5179,13.1037,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-8.4103,6.4434,0;-8.9103,5.5774,0;3.201,11.5546,0;2.3349,12.0546,0;.3349,6.8585,0;1.201,6.3585,0;-7.5442,5.9434,0;-8.0442,5.0774,0;2.701,10.6886,0;1.8349,11.1886,0;-6.6782,5.4434,0;-7.1782,4.5774,0;2.201,9.8226,0;1.3349,10.3226,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.567,7.2245,0;2.134,6.4745,0;-3.4641,3.5104,0;-1.4821,5.3094,0;
Duplicates	CHEMBL101653_s0_p0_t0;CHEMBL3936428_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t0.sdf