CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03139 (3415)

Formula C₁₆H₂₇N₃O₄S

MW 357.47

InChIKey CMUGHZFPFWNUQT-XBDMQGTMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.5219

PSA 132.83

MR 101.185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.95467

PM7_Total_Energy_ev -4248.55427

PM7_Electronic_Energy_ev -34845.12455

PM7_Dipole_Debye 10.15317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 351.14

PM7_COSMO_Volue_cubic_ang 442.75

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.0960989411764706

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]hexanoic acid

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

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

InChI 1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/f/h17-19,21H

InChI_3D 1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

AuxInfo 1/1/N:14,12,13,11,15,10,8,9,16,4,5,7,2,3,6,1,19,17,18,21,22,23,20,24/E:(21,22)/F:14,12,13,11,15,10,8,9,16,4,5,7,2,3,6,1,19,17,18,21,23,22,20,24/rA:51cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2;s3;s7;s8;s9;s10s11;s12;s14;s15;s1s5;s1s6;s2s16;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;s16;s17;s18;s19;s23;/rC:;7.4561,-3.7232,0;13.5054,-6.2543,0;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;4.0023,-1.7055,0;5.7292,-2.7143,0;11.7785,-5.2454,0;4.8658,-2.2099,0;10.915,-4.741,0;10.0516,-4.2366,0;9.1881,-3.7321,0;.5916,.8063,0;.5842,-.8118,0;8.3247,-3.2277,0;-1,.0046,0;7.451,-4.7232,0;13.5002,-7.2543,0;14.374,-5.7588,0;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;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;5.118,-1.7782,0;4.6136,-2.6416,0;10.6628,-5.1727,0;11.1673,-4.3093,0;9.7994,-4.6683,0;10.3038,-3.8048,0;8.9359,-4.1638,0;9.4404,-3.3004,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;14.8057,-6.011,0;

Duplicates DB03139

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03139.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03139.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03139.sdf

Formula	C₁₆H₂₇N₃O₄S
MW	357.47
InChIKey	CMUGHZFPFWNUQT-XBDMQGTMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.5219
PSA	132.83
MR	101.185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.95467
PM7_Total_Energy_ev	-4248.55427
PM7_Electronic_Energy_ev	-34845.12455
PM7_Dipole_Debye	10.15317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	351.14
PM7_COSMO_Volue_cubic_ang	442.75
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.0960989411764706
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]hexanoic acid
SMILES	C1(=O)NC2CSC(C2N1)CCCCC(=O)NCCCCCC(=O)O
Canonical_SMILES	O=C(NCCCCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/f/h17-19,21H
InChI_3D	1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1
AuxInfo	1/1/N:14,12,13,11,15,10,8,9,16,4,5,7,2,3,6,1,19,17,18,21,22,23,20,24/E:(21,22)/F:14,12,13,11,15,10,8,9,16,4,5,7,2,3,6,1,19,17,18,21,23,22,20,24/rA:51cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2;s3;s7;s8;s9;s10s11;s12;s14;s15;s1s5;s1s6;s2s16;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;s16;s17;s18;s19;s23;/rC:;7.4561,-3.7232,0;13.5054,-6.2543,0;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;4.0023,-1.7055,0;5.7292,-2.7143,0;11.7785,-5.2454,0;4.8658,-2.2099,0;10.915,-4.741,0;10.0516,-4.2366,0;9.1881,-3.7321,0;.5916,.8063,0;.5842,-.8118,0;8.3247,-3.2277,0;-1,.0046,0;7.451,-4.7232,0;13.5002,-7.2543,0;14.374,-5.7588,0;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;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;5.118,-1.7782,0;4.6136,-2.6416,0;10.6628,-5.1727,0;11.1673,-4.3093,0;9.7994,-4.6683,0;10.3038,-3.8048,0;8.9359,-4.1638,0;9.4404,-3.3004,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;14.8057,-6.011,0;
Duplicates	DB03139
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03139.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03139.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03139.sdf