CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192219_p0 (2534589)

Formula C₂₂H₃₆N₄O₈S

MW 516.61

InChIKey PSDRTMLMLAZKDO-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.53

logP 2.832

PSA 200.45

MR 127.376

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.0928

PM7_Total_Energy_ev -6473.99565

PM7_Electronic_Energy_ev -61945.16574

PM7_Dipole_Debye 4.31562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 484.89

PM7_COSMO_Volue_cubic_ang 631.8

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 3.0003742167556275

OPENEYE_Name cyclopentyl (2~{S})-2-amino-3-[[(1~{R})-2-[[2-(cyclopentoxy)-2-oxo-ethyl]amino]-1-(ethoxycarbonylsulfanylmethyl)-2-oxo-ethyl]carbamoylamino]propanoate

SMILES C(=O)(C(CSC(=O)OCC)NC(=O)NCC(C(=O)OC1CCCC1)N)NCC(=O)OC2CCCC2

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

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)/f/h24-26H

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)/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:71cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.1874,4.1941,0;-3.185,2.4648,0;-9.6925,7.7858,0;-7.1899,5.9233,0;-7.4179,3.057,0;;.3117,.9519,0;-7.4297,10.8476,0;-8.1738,11.518,0;-1.0014,0,0;-.5007,1.5426,0;-7.8351,9.9319,0;-9.0429,11.0143,0;-1.3079,.9519,0;-8.8296,10.0371,0;-6.5484,.5582,0;-3.6862,3.3301,0;-8.6911,6.7872,0;-6.5498,1.5582,0;-6.554,4.5582,0;-5.6887,5.0594,0;-9.6911,6.7858,0;-9.6897,5.7859,0;-4.1874,4.1955,0;-7.6911,6.7886,0;-6.1899,5.9247,0;-5.6862,3.3273,0;-3.6838,1.5981,0;-10.5592,8.2846,0;-7.6886,5.0566,0;-8.2832,2.5558,0;-2.185,2.4662,0;-8.8271,8.2871,0;-6.5512,2.5582,0;-7.4193,4.057,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-7.136,11.2522,0;-6.9963,10.5981,0;-8.4681,11.9222,0;-7.8024,11.8527,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-7.3594,9.7779,0;-7.9389,9.4428,0;-9.5178,10.8578,0;-9.2476,11.4705,0;-1.7648,.7488,0;-9.3267,9.9831,0;-7.0484,.5575,0;-6.0484,.5589,0;-6.5477,.0582,0;-4.1189,3.0795,0;-3.2536,3.5808,0;-8.6904,6.2872,0;-8.6918,7.2872,0;-6.0498,1.5589,0;-7.0498,1.5575,0;-6.3034,4.1255,0;-6.8046,4.9908,0;-5.256,5.31,0;-10.1911,6.7851,0;-10.1223,5.5352,0;-9.2563,5.5365,0;-3.938,4.6288,0;-7.4417,7.222,0;-5.9405,6.3581,0;

Duplicates CHEMBL5192219_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p0.sdf

Formula	C₂₂H₃₆N₄O₈S
MW	516.61
InChIKey	PSDRTMLMLAZKDO-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.53
logP	2.832
PSA	200.45
MR	127.376
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.0928
PM7_Total_Energy_ev	-6473.99565
PM7_Electronic_Energy_ev	-61945.16574
PM7_Dipole_Debye	4.31562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	484.89
PM7_COSMO_Volue_cubic_ang	631.8
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	3.0003742167556275
OPENEYE_Name	cyclopentyl (2~{S})-2-amino-3-[[(1~{R})-2-[[2-(cyclopentoxy)-2-oxo-ethyl]amino]-1-(ethoxycarbonylsulfanylmethyl)-2-oxo-ethyl]carbamoylamino]propanoate
SMILES	C(=O)(C(CSC(=O)OCC)NC(=O)NCC(C(=O)OC1CCCC1)N)NCC(=O)OC2CCCC2
Canonical_SMILES	CCOC(=O)SC[C@@H](C(=O)NCC(=O)OC1CCCC1)NC(=O)NC[C@@H](C(=O)OC1CCCC1)N
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)/f/h24-26H
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)/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:71cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.1874,4.1941,0;-3.185,2.4648,0;-9.6925,7.7858,0;-7.1899,5.9233,0;-7.4179,3.057,0;;.3117,.9519,0;-7.4297,10.8476,0;-8.1738,11.518,0;-1.0014,0,0;-.5007,1.5426,0;-7.8351,9.9319,0;-9.0429,11.0143,0;-1.3079,.9519,0;-8.8296,10.0371,0;-6.5484,.5582,0;-3.6862,3.3301,0;-8.6911,6.7872,0;-6.5498,1.5582,0;-6.554,4.5582,0;-5.6887,5.0594,0;-9.6911,6.7858,0;-9.6897,5.7859,0;-4.1874,4.1955,0;-7.6911,6.7886,0;-6.1899,5.9247,0;-5.6862,3.3273,0;-3.6838,1.5981,0;-10.5592,8.2846,0;-7.6886,5.0566,0;-8.2832,2.5558,0;-2.185,2.4662,0;-8.8271,8.2871,0;-6.5512,2.5582,0;-7.4193,4.057,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-7.136,11.2522,0;-6.9963,10.5981,0;-8.4681,11.9222,0;-7.8024,11.8527,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-7.3594,9.7779,0;-7.9389,9.4428,0;-9.5178,10.8578,0;-9.2476,11.4705,0;-1.7648,.7488,0;-9.3267,9.9831,0;-7.0484,.5575,0;-6.0484,.5589,0;-6.5477,.0582,0;-4.1189,3.0795,0;-3.2536,3.5808,0;-8.6904,6.2872,0;-8.6918,7.2872,0;-6.0498,1.5589,0;-7.0498,1.5575,0;-6.3034,4.1255,0;-6.8046,4.9908,0;-5.256,5.31,0;-10.1911,6.7851,0;-10.1223,5.5352,0;-9.2563,5.5365,0;-3.938,4.6288,0;-7.4417,7.222,0;-5.9405,6.3581,0;
Duplicates	CHEMBL5192219_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192219_p0.sdf