CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27870_p7 (7884)

Formula C₁₆H₂₈N₄O₄S

MW 372.48

InChIKey BAQMYDQNMFBZNA-IYIXNDBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP 0.7423

PSA 160.47

MR 105.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.02394

PM7_Total_Energy_ev -4447.43016

PM7_Electronic_Energy_ev -38519.38208

PM7_Dipole_Debye 11.54268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 337.74

PM7_COSMO_Volue_cubic_ang 444.57

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.879076609141791

OPENEYE_Name (2~{S})-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]-2-azaniumyl-hexanoate

SMILES C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(NCCCC[C@@H](C(=O)O)[NH3+])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2

InChI 1/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/f/h17-20H

InChI_3D 1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/p+1/t10-,11-,12-,14-/m0/s1

AuxInfo 1/1/N:11,10,12,13,14,9,8,15,4,16,5,7,2,6,3,1,19,20,17,18,22,23,24,21,25/E:(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCNNN+NOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2;s7;s8;s9s10;;s12;s12;s13;s3s14;s1s5;s1s6;s16;s2s15;d1;d2;d3;s3;s4s7;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s19;/rC:;7.4561,-3.7232,0;12.1375,-6.6133,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;10.915,-4.741,0;10.0516,-4.2366,0;11.7785,-5.2454,0;9.1881,-3.7321,0;12.6419,-5.7499,0;.5916,.8063,0;.5842,-.8118,0;13.5054,-6.2543,0;8.3247,-3.2277,0;-1,.0046,0;7.451,-4.7232,0;11.1375,-6.6082,0;12.633,-7.4819,0;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;6.8449,-2.7871,0;6.3405,-3.6505,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;11.1673,-4.3093,0;10.6628,-5.1727,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.0307,-4.8137,0;11.5263,-5.6772,0;8.9359,-4.1638,0;9.4404,-3.3004,0;12.8942,-5.3182,0;.4393,1.2825,0;.4275,-1.2866,0;13.7576,-5.8226,0;13.2532,-6.686,0;8.3273,-2.7277,0;13.9371,-6.5065,0;

Duplicates ChEBI27870_p7;ChEBI195545

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p7.sdf

Formula	C₁₆H₂₈N₄O₄S
MW	372.48
InChIKey	BAQMYDQNMFBZNA-IYIXNDBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	0.7423
PSA	160.47
MR	105.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.02394
PM7_Total_Energy_ev	-4447.43016
PM7_Electronic_Energy_ev	-38519.38208
PM7_Dipole_Debye	11.54268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	337.74
PM7_COSMO_Volue_cubic_ang	444.57
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.879076609141791
OPENEYE_Name	(2~{S})-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]-2-azaniumyl-hexanoate
SMILES	C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(NCCCC[C@@H](C(=O)O)[NH3+])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/f/h17-20H
InChI_3D	1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/p+1/t10-,11-,12-,14-/m0/s1
AuxInfo	1/1/N:11,10,12,13,14,9,8,15,4,16,5,7,2,6,3,1,19,20,17,18,22,23,24,21,25/E:(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCNNN+NOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2;s7;s8;s9s10;;s12;s12;s13;s3s14;s1s5;s1s6;s16;s2s15;d1;d2;d3;s3;s4s7;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s19;/rC:;7.4561,-3.7232,0;12.1375,-6.6133,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;10.915,-4.741,0;10.0516,-4.2366,0;11.7785,-5.2454,0;9.1881,-3.7321,0;12.6419,-5.7499,0;.5916,.8063,0;.5842,-.8118,0;13.5054,-6.2543,0;8.3247,-3.2277,0;-1,.0046,0;7.451,-4.7232,0;11.1375,-6.6082,0;12.633,-7.4819,0;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;6.8449,-2.7871,0;6.3405,-3.6505,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;11.1673,-4.3093,0;10.6628,-5.1727,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.0307,-4.8137,0;11.5263,-5.6772,0;8.9359,-4.1638,0;9.4404,-3.3004,0;12.8942,-5.3182,0;.4393,1.2825,0;.4275,-1.2866,0;13.7576,-5.8226,0;13.2532,-6.686,0;8.3273,-2.7277,0;13.9371,-6.5065,0;
Duplicates	ChEBI27870_p7;ChEBI195545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p7.sdf