CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27870_p0 (7883)

Formula C₁₆H₂₈N₄O₄S

MW 372.48

InChIKey BAQMYDQNMFBZNA-YDNLFJHPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 2.1594

PSA 158.85

MR 103.892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.05124

PM7_Total_Energy_ev -4448.10753

PM7_Electronic_Energy_ev -38062.06923

PM7_Dipole_Debye 2.15798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 344.12

PM7_COSMO_Volue_cubic_ang 449.49

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.43300281557954

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-amino-hexanoic acid

SMILES C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCC(C(=O)O)N

Canonical_SMILES O=C(NCCCC[C@@H](C(=O)O)N)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/h18-20,22H

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)/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:11,10,12,13,14,9,8,15,4,16,5,7,2,6,3,1,19,20,17,18,22,24,23,21,25/rA:53cCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;7.4561,-3.7232,0;11.2638,-8.1089,0;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;10.0413,-6.2365,0;9.1779,-5.7321,0;10.9048,-6.741,0;8.3144,-5.2277,0;11.7682,-7.2454,0;.5916,.8063,0;.5842,-.8118,0;12.6317,-7.7499,0;7.451,-4.7232,0;-1,.0046,0;8.3247,-3.2277,0;11.7593,-8.9774,0;10.2638,-8.1037,0;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;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;9.7891,-6.6683,0;10.2935,-5.8048,0;9.4301,-5.3004,0;8.9257,-6.1638,0;10.6526,-7.1727,0;11.157,-6.3092,0;8.5667,-4.7959,0;8.0622,-5.6594,0;12.0204,-6.8137,0;.4393,1.2825,0;.4275,-1.2866,0;12.6291,-8.2498,0;13.066,-7.5021,0;7.0167,-4.971,0;10.0116,-8.5354,0;

Duplicates ChEBI27870_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p0.sdf

Formula	C₁₆H₂₈N₄O₄S
MW	372.48
InChIKey	BAQMYDQNMFBZNA-YDNLFJHPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	2.1594
PSA	158.85
MR	103.892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.05124
PM7_Total_Energy_ev	-4448.10753
PM7_Electronic_Energy_ev	-38062.06923
PM7_Dipole_Debye	2.15798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	344.12
PM7_COSMO_Volue_cubic_ang	449.49
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.43300281557954
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-amino-hexanoic acid
SMILES	C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCC(C(=O)O)N
Canonical_SMILES	O=C(NCCCC[C@@H](C(=O)O)N)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/h18-20,22H
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)/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:11,10,12,13,14,9,8,15,4,16,5,7,2,6,3,1,19,20,17,18,22,24,23,21,25/rA:53cCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;7.4561,-3.7232,0;11.2638,-8.1089,0;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;10.0413,-6.2365,0;9.1779,-5.7321,0;10.9048,-6.741,0;8.3144,-5.2277,0;11.7682,-7.2454,0;.5916,.8063,0;.5842,-.8118,0;12.6317,-7.7499,0;7.451,-4.7232,0;-1,.0046,0;8.3247,-3.2277,0;11.7593,-8.9774,0;10.2638,-8.1037,0;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;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;9.7891,-6.6683,0;10.2935,-5.8048,0;9.4301,-5.3004,0;8.9257,-6.1638,0;10.6526,-7.1727,0;11.157,-6.3092,0;8.5667,-4.7959,0;8.0622,-5.6594,0;12.0204,-6.8137,0;.4393,1.2825,0;.4275,-1.2866,0;12.6291,-8.2498,0;13.066,-7.5021,0;7.0167,-4.971,0;10.0116,-8.5354,0;
Duplicates	ChEBI27870_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27870_p0.sdf