CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192219_p7 (2534590)

Formula C₂₂H₃₇N₄O₈S

MW 517.62

InChIKey PSDRTMLMLAZKDO-XTMDWQFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.53

logP 1.4149

PSA 202.07

MR 128.634

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.81814

PM7_Total_Energy_ev -6481.39371

PM7_Electronic_Energy_ev -59674.48171

PM7_Dipole_Debye 16.73453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.541

PM7_LUMO_Energy_ev -3.365

PM7_COSMO_Area_square_ang 505.91

PM7_COSMO_Volue_cubic_ang 620.51

PM7_Electron_Affinity_ev 3.365

PM7_Ionization_Energy_ev 11.541

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -7.453

PM7_Electronigativity_ev 7.453

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 6.793934564579256

OPENEYE_Name [(1~{S})-2-(cyclopentoxy)-1-[[[(1~{R})-2-[[2-(cyclopentoxy)-2-oxo-ethyl]amino]-1-(ethoxycarbonylsulfanylmethyl)-2-oxo-ethyl]carbamoylamino]methyl]-2-oxo-ethyl]ammonium

SMILES C(=O)(C(CSC(=O)OCC)NC(=O)NCC(C(=O)OC1CCCC1)[NH3+])NCC(=O)OC2CCCC2

Canonical_SMILES CCOC(=O)SC[C@@H](C(=O)NCC(=O)OC1CCCC1)NC(=O)NC[C@@H](C(=O)OC1CCCC1)[NH3+]

InChI 1/C22H36N4O8S/c1-2-32-22(31)35-13-17(19(28)24-12-18(27)33-14-7-3-4-8-14)26-21(30)25-11-16(23)20(29)34-15-9-5-6-10-15/h14-17H,2-13,23H2,1H3,(H,24,28)(H2,25,26,30)/p+1/fC22H37N4O8S/h23-26H/q+1

InChI_3D 1S/C22H36N4O8S/c1-2-32-22(31)35-13-17(19(28)24-12-18(27)33-14-7-3-4-8-14)26-21(30)25-11-16(23)20(29)34-15-9-5-6-10-15/h14-17H,2-13,23H2,1H3,(H,24,28)(H2,25,26,30)/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:16,19,6,7,8,9,10,11,12,13,18,17,20,14,15,22,21,2,1,3,4,5,23,24,25,26,28,27,29,30,31,34,32,33,35/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7;s8;s9;s10s11;s12s13;;s2;;s16;;s1s20;s3s18;s22;s1s17;s4s18;s4s21;d1;d2;d3;d4;d5;s2s14;s3s15;s5s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s23;/rC:-4.945,-2.5601,0;-3.0122,-.7533,0;-4.4199,-7.1046,0;-4.4581,-3.9852,0;-7.7915,-4.7731,0;;.3117,.9519,0;-3.2804,-10.7372,0;-2.3001,-10.5312,0;-1.0014,0,0;-.5007,1.5426,0;-3.7811,-9.87,0;-2.1948,-9.5323,0;-1.3079,.9519,0;-3.1099,-9.1286,0;-7.816,-6.2788,0;-3.926,-1.1595,0;-4.6403,-5.7077,0;-8.8105,-6.1737,0;-6.7726,-3.3725,0;-5.8588,-2.9663,0;-5.2286,-6.5163,0;-5.8169,-7.325,0;-4.8398,-1.5657,0;-4.052,-4.899,0;-5.4526,-3.8801,0;-4.1363,-3.1484,0;-2.2036,-1.3416,0;-3.5061,-6.6985,0;-3.8698,-3.1766,0;-6.9829,-5.3614,0;-2.9071,.2411,0;-4.5251,-8.0991,0;-8.7053,-5.1792,0;-7.6864,-3.7786,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-3.1266,-11.213,0;-3.7373,-10.9402,0;-1.8001,-10.5317,0;-2.2487,-11.0286,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-4.1858,-10.1635,0;-4.115,-9.4978,0;-2.0413,-9.0564,0;-1.7056,-9.6358,0;-1.5585,1.3846,0;-2.8605,-8.6952,0;-7.7634,-5.7816,0;-7.8686,-6.7761,0;-7.3188,-6.3314,0;-3.7229,-1.6164,0;-4.1291,-.7026,0;-4.2359,-6.0018,0;-5.0446,-5.4135,0;-9.3077,-6.1211,0;-8.863,-6.6709,0;-6.5695,-3.8294,0;-6.9756,-2.9155,0;-6.0618,-2.5094,0;-5.6329,-6.2222,0;-6.2212,-7.0308,0;-5.4125,-7.6191,0;-5.2441,-1.2715,0;-3.5547,-4.9516,0;-5.7467,-4.2844,0;-6.111,-7.7293,0;

Duplicates CHEMBL5192219_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p7.sdf

Formula	C₂₂H₃₇N₄O₈S
MW	517.62
InChIKey	PSDRTMLMLAZKDO-XTMDWQFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.53
logP	1.4149
PSA	202.07
MR	128.634
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.81814
PM7_Total_Energy_ev	-6481.39371
PM7_Electronic_Energy_ev	-59674.48171
PM7_Dipole_Debye	16.73453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.541
PM7_LUMO_Energy_ev	-3.365
PM7_COSMO_Area_square_ang	505.91
PM7_COSMO_Volue_cubic_ang	620.51
PM7_Electron_Affinity_ev	3.365
PM7_Ionization_Energy_ev	11.541
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-7.453
PM7_Electronigativity_ev	7.453
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	6.793934564579256
OPENEYE_Name	[(1~{S})-2-(cyclopentoxy)-1-[[[(1~{R})-2-[[2-(cyclopentoxy)-2-oxo-ethyl]amino]-1-(ethoxycarbonylsulfanylmethyl)-2-oxo-ethyl]carbamoylamino]methyl]-2-oxo-ethyl]ammonium
SMILES	C(=O)(C(CSC(=O)OCC)NC(=O)NCC(C(=O)OC1CCCC1)[NH3+])NCC(=O)OC2CCCC2
Canonical_SMILES	CCOC(=O)SC[C@@H](C(=O)NCC(=O)OC1CCCC1)NC(=O)NC[C@@H](C(=O)OC1CCCC1)[NH3+]
InChI	1/C22H36N4O8S/c1-2-32-22(31)35-13-17(19(28)24-12-18(27)33-14-7-3-4-8-14)26-21(30)25-11-16(23)20(29)34-15-9-5-6-10-15/h14-17H,2-13,23H2,1H3,(H,24,28)(H2,25,26,30)/p+1/fC22H37N4O8S/h23-26H/q+1
InChI_3D	1S/C22H36N4O8S/c1-2-32-22(31)35-13-17(19(28)24-12-18(27)33-14-7-3-4-8-14)26-21(30)25-11-16(23)20(29)34-15-9-5-6-10-15/h14-17H,2-13,23H2,1H3,(H,24,28)(H2,25,26,30)/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:16,19,6,7,8,9,10,11,12,13,18,17,20,14,15,22,21,2,1,3,4,5,23,24,25,26,28,27,29,30,31,34,32,33,35/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7;s8;s9;s10s11;s12s13;;s2;;s16;;s1s20;s3s18;s22;s1s17;s4s18;s4s21;d1;d2;d3;d4;d5;s2s14;s3s15;s5s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s23;/rC:-4.945,-2.5601,0;-3.0122,-.7533,0;-4.4199,-7.1046,0;-4.4581,-3.9852,0;-7.7915,-4.7731,0;;.3117,.9519,0;-3.2804,-10.7372,0;-2.3001,-10.5312,0;-1.0014,0,0;-.5007,1.5426,0;-3.7811,-9.87,0;-2.1948,-9.5323,0;-1.3079,.9519,0;-3.1099,-9.1286,0;-7.816,-6.2788,0;-3.926,-1.1595,0;-4.6403,-5.7077,0;-8.8105,-6.1737,0;-6.7726,-3.3725,0;-5.8588,-2.9663,0;-5.2286,-6.5163,0;-5.8169,-7.325,0;-4.8398,-1.5657,0;-4.052,-4.899,0;-5.4526,-3.8801,0;-4.1363,-3.1484,0;-2.2036,-1.3416,0;-3.5061,-6.6985,0;-3.8698,-3.1766,0;-6.9829,-5.3614,0;-2.9071,.2411,0;-4.5251,-8.0991,0;-8.7053,-5.1792,0;-7.6864,-3.7786,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-3.1266,-11.213,0;-3.7373,-10.9402,0;-1.8001,-10.5317,0;-2.2487,-11.0286,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-4.1858,-10.1635,0;-4.115,-9.4978,0;-2.0413,-9.0564,0;-1.7056,-9.6358,0;-1.5585,1.3846,0;-2.8605,-8.6952,0;-7.7634,-5.7816,0;-7.8686,-6.7761,0;-7.3188,-6.3314,0;-3.7229,-1.6164,0;-4.1291,-.7026,0;-4.2359,-6.0018,0;-5.0446,-5.4135,0;-9.3077,-6.1211,0;-8.863,-6.6709,0;-6.5695,-3.8294,0;-6.9756,-2.9155,0;-6.0618,-2.5094,0;-5.6329,-6.2222,0;-6.2212,-7.0308,0;-5.4125,-7.6191,0;-5.2441,-1.2715,0;-3.5547,-4.9516,0;-5.7467,-4.2844,0;-6.111,-7.7293,0;
Duplicates	CHEMBL5192219_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p7.sdf