CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184031 (98766)

Formula C₂₂H₄₀N₆O₄S

MW 484.66

InChIKey LOIYZIMLLRKKNS-JYSCUBAANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.7

logP 3.5859

PSA 179.75

MR 136.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.2549

PM7_Total_Energy_ev -5719.87156

PM7_Electronic_Energy_ev -54360.54109

PM7_Dipole_Debye 7.0905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 483.19

PM7_COSMO_Volue_cubic_ang 626.56

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.4369111657303373

OPENEYE_Name 6-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-~{N}-(6-hydrazino-6-oxo-hexyl)hexanamide

SMILES C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NN

Canonical_SMILES NNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2

InChI 1/C22H40N6O4S/c23-28-20(31)12-4-2-8-14-24-18(29)10-3-1-7-13-25-19(30)11-6-5-9-17-21-16(15-33-17)26-22(32)27-21/h16-17,21H,1-15,23H2,(H,24,29)(H,25,30)(H,28,31)(H2,26,27,32)/f/h24-28H

InChI_3D 1S/C22H40N6O4S/c23-28-20(31)12-4-2-8-14-24-18(29)10-3-1-7-13-25-19(30)11-6-5-9-17-21-16(15-33-17)26-22(32)27-21/h16-17,21H,1-15,23H2,(H,24,29)(H,25,30)(H,28,31)(H2,26,27,32)/t16-,17-,21-/m0/s1

AuxInfo 1/1/N:17,18,14,15,16,13,19,20,12,10,9,11,21,22,5,6,8,3,2,4,7,1,25,27,26,23,24,28,31,30,32,29,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2;s3;s4;s8;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s1s6;s1s7;;s2s21;s3s22;s4s25;d1;d2;d3;d4;s5s8;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;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;s28;/rC:;7.4561,-3.7232,0;13.5054,-6.2543,0;19.5546,-8.7854,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;12.6419,-5.7499,0;18.6912,-8.281,0;4.0023,-1.7055,0;5.7292,-2.7143,0;11.7785,-5.2454,0;17.8278,-7.7765,0;4.8658,-2.2099,0;10.915,-4.741,0;16.9643,-7.2721,0;10.0516,-4.2366,0;16.1009,-6.7676,0;9.1881,-3.7321,0;15.2374,-6.2632,0;.5916,.8063,0;.5842,-.8118,0;21.2867,-8.7943,0;8.3247,-3.2277,0;14.374,-5.7588,0;20.4232,-8.2899,0;-1,.0046,0;7.451,-4.7232,0;13.5002,-7.2543,0;19.5495,-9.7854,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;12.3897,-6.1816,0;12.8942,-5.3182,0;18.439,-8.7127,0;18.9434,-7.8492,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;11.5263,-5.6772,0;12.0307,-4.8137,0;17.5755,-8.2083,0;18.08,-7.3448,0;5.118,-1.7782,0;4.6136,-2.6416,0;10.6628,-5.1727,0;11.1673,-4.3093,0;16.7121,-7.7038,0;17.2165,-6.8404,0;9.7994,-4.6683,0;10.3038,-3.8048,0;15.8486,-7.1994,0;16.3531,-6.3359,0;8.9359,-4.1638,0;9.4404,-3.3004,0;14.9852,-6.6949,0;15.4896,-5.8315,0;.4393,1.2825,0;.4275,-1.2866,0;21.721,-8.5465,0;21.2841,-9.2943,0;8.3273,-2.7277,0;14.3765,-5.2588,0;20.4258,-7.7899,0;

Duplicates ChEBI184031

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184031.sdf

Formula	C₂₂H₄₀N₆O₄S
MW	484.66
InChIKey	LOIYZIMLLRKKNS-JYSCUBAANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.7
logP	3.5859
PSA	179.75
MR	136.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.2549
PM7_Total_Energy_ev	-5719.87156
PM7_Electronic_Energy_ev	-54360.54109
PM7_Dipole_Debye	7.0905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	483.19
PM7_COSMO_Volue_cubic_ang	626.56
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.4369111657303373
OPENEYE_Name	6-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-~{N}-(6-hydrazino-6-oxo-hexyl)hexanamide
SMILES	C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NN
Canonical_SMILES	NNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C22H40N6O4S/c23-28-20(31)12-4-2-8-14-24-18(29)10-3-1-7-13-25-19(30)11-6-5-9-17-21-16(15-33-17)26-22(32)27-21/h16-17,21H,1-15,23H2,(H,24,29)(H,25,30)(H,28,31)(H2,26,27,32)/f/h24-28H
InChI_3D	1S/C22H40N6O4S/c23-28-20(31)12-4-2-8-14-24-18(29)10-3-1-7-13-25-19(30)11-6-5-9-17-21-16(15-33-17)26-22(32)27-21/h16-17,21H,1-15,23H2,(H,24,29)(H,25,30)(H,28,31)(H2,26,27,32)/t16-,17-,21-/m0/s1
AuxInfo	1/1/N:17,18,14,15,16,13,19,20,12,10,9,11,21,22,5,6,8,3,2,4,7,1,25,27,26,23,24,28,31,30,32,29,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2;s3;s4;s8;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s1s6;s1s7;;s2s21;s3s22;s4s25;d1;d2;d3;d4;s5s8;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;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;s28;/rC:;7.4561,-3.7232,0;13.5054,-6.2543,0;19.5546,-8.7854,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;12.6419,-5.7499,0;18.6912,-8.281,0;4.0023,-1.7055,0;5.7292,-2.7143,0;11.7785,-5.2454,0;17.8278,-7.7765,0;4.8658,-2.2099,0;10.915,-4.741,0;16.9643,-7.2721,0;10.0516,-4.2366,0;16.1009,-6.7676,0;9.1881,-3.7321,0;15.2374,-6.2632,0;.5916,.8063,0;.5842,-.8118,0;21.2867,-8.7943,0;8.3247,-3.2277,0;14.374,-5.7588,0;20.4232,-8.2899,0;-1,.0046,0;7.451,-4.7232,0;13.5002,-7.2543,0;19.5495,-9.7854,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;12.3897,-6.1816,0;12.8942,-5.3182,0;18.439,-8.7127,0;18.9434,-7.8492,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;11.5263,-5.6772,0;12.0307,-4.8137,0;17.5755,-8.2083,0;18.08,-7.3448,0;5.118,-1.7782,0;4.6136,-2.6416,0;10.6628,-5.1727,0;11.1673,-4.3093,0;16.7121,-7.7038,0;17.2165,-6.8404,0;9.7994,-4.6683,0;10.3038,-3.8048,0;15.8486,-7.1994,0;16.3531,-6.3359,0;8.9359,-4.1638,0;9.4404,-3.3004,0;14.9852,-6.6949,0;15.4896,-5.8315,0;.4393,1.2825,0;.4275,-1.2866,0;21.721,-8.5465,0;21.2841,-9.2943,0;8.3273,-2.7277,0;14.3765,-5.2588,0;20.4258,-7.7899,0;
Duplicates	ChEBI184031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184031.sdf