CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101653_s0_p0_t1 (1768)

Formula C₂₄H₃₆N₅O₁₀S

MW 586.64

InChIKey WNYIJZVMMGPFJN-CSHAQMCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.51

logP 3.1016

PSA 255.38

MR 150.064

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.03236

PM7_Total_Energy_ev -7483.96418

PM7_Electronic_Energy_ev -75428.82084

PM7_Dipole_Debye 17.06531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -4.353

PM7_COSMO_Area_square_ang 521.67

PM7_COSMO_Volue_cubic_ang 700.97

PM7_Electron_Affinity_ev 4.353

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -8.199

PM7_Electronigativity_ev 8.199

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 8.739417706708268

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

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OCCCC)NC(=O)CCC(C(=O)OCCCC)[NH3+]

Canonical_SMILES CCCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCCC)[NH3+])CSc1ccc(cc1N(=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)/p+1/fC24H36N5O10S/h25-27H/q+1

InChI_3D 1S/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)/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:11,12,15,16,18,19,1,17,2,13,20,21,3,14,22,4,24,23,5,6,7,9,8,10,29,25,26,27,28,30,32,31,33,34,35,36,37,38,39,40/E:(34,35)(36,37)/F:m/E:m/CRV:28.5,29.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;s18;s19;;s8s22;s10s17;s8s14;s7s23;s4;s5;s24;d7;d8;d9;d10;d27;d27;d28;d28;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;s26;s29;s29;s29;/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;.4019,7.9745,0;-9.5263,6.5104,0;-3.0622,10.9745,0;.2679,5.7425,0;-4.3301,4.5104,0;-8.6603,6.0104,0;-2.1962,10.4745,0;.7679,6.6085,0;-7.7942,5.5104,0;-1.3301,9.9745,0;-6.9282,5.0104,0;-.4641,9.4745,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;1.7679,8.3405,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-6.0622,4.5104,0;.4019,8.9745,0;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;-2.8122,11.4075,0;-3.3122,10.5415,0;-3.4952,11.2245,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-8.4103,6.4434,0;-8.9103,5.5774,0;-2.4462,10.0415,0;-1.9462,10.9075,0;1.201,6.3585,0;.3349,6.8585,0;-7.5442,5.9434,0;-8.0442,5.0774,0;-1.5801,9.5415,0;-1.0801,10.4075,0;-6.6782,5.4434,0;-7.1782,4.5774,0;-.7141,9.0415,0;-.2141,9.9075,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;-3.4641,3.5104,0;-1.4821,5.3094,0;1.3349,8.5905,0;2.201,8.0905,0;2.0179,8.7735,0;

Duplicates CHEMBL101653_s0_p0_t1;CHEMBL101653_s0_p7_t0;CHEMBL101653_s0_p7_t1;CHEMBL3936428_p0_t1;CHEMBL3936428_p7_t0;CHEMBL3936428_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t1.sdf

Formula	C₂₄H₃₆N₅O₁₀S
MW	586.64
InChIKey	WNYIJZVMMGPFJN-CSHAQMCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.51
logP	3.1016
PSA	255.38
MR	150.064
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.03236
PM7_Total_Energy_ev	-7483.96418
PM7_Electronic_Energy_ev	-75428.82084
PM7_Dipole_Debye	17.06531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-4.353
PM7_COSMO_Area_square_ang	521.67
PM7_COSMO_Volue_cubic_ang	700.97
PM7_Electron_Affinity_ev	4.353
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-8.199
PM7_Electronigativity_ev	8.199
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	8.739417706708268
OPENEYE_Name	[(1~{S})-1-butoxycarbonyl-4-[[(1~{R})-2-[(2-butoxy-2-oxo-ethyl)amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OCCCC)NC(=O)CCC(C(=O)OCCCC)[NH3+]
Canonical_SMILES	CCCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCCC)[NH3+])CSc1ccc(cc1N(=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)/p+1/fC24H36N5O10S/h25-27H/q+1
InChI_3D	1S/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)/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:11,12,15,16,18,19,1,17,2,13,20,21,3,14,22,4,24,23,5,6,7,9,8,10,29,25,26,27,28,30,32,31,33,34,35,36,37,38,39,40/E:(34,35)(36,37)/F:m/E:m/CRV:28.5,29.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;s18;s19;;s8s22;s10s17;s8s14;s7s23;s4;s5;s24;d7;d8;d9;d10;d27;d27;d28;d28;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;s26;s29;s29;s29;/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;.4019,7.9745,0;-9.5263,6.5104,0;-3.0622,10.9745,0;.2679,5.7425,0;-4.3301,4.5104,0;-8.6603,6.0104,0;-2.1962,10.4745,0;.7679,6.6085,0;-7.7942,5.5104,0;-1.3301,9.9745,0;-6.9282,5.0104,0;-.4641,9.4745,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;1.7679,8.3405,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-6.0622,4.5104,0;.4019,8.9745,0;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;-2.8122,11.4075,0;-3.3122,10.5415,0;-3.4952,11.2245,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-8.4103,6.4434,0;-8.9103,5.5774,0;-2.4462,10.0415,0;-1.9462,10.9075,0;1.201,6.3585,0;.3349,6.8585,0;-7.5442,5.9434,0;-8.0442,5.0774,0;-1.5801,9.5415,0;-1.0801,10.4075,0;-6.6782,5.4434,0;-7.1782,4.5774,0;-.7141,9.0415,0;-.2141,9.9075,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;-3.4641,3.5104,0;-1.4821,5.3094,0;1.3349,8.5905,0;2.201,8.0905,0;2.0179,8.7735,0;
Duplicates	CHEMBL101653_s0_p0_t1;CHEMBL101653_s0_p7_t0;CHEMBL101653_s0_p7_t1;CHEMBL3936428_p0_t1;CHEMBL3936428_p7_t0;CHEMBL3936428_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101653_s0_p0_t1.sdf