CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03004_p0 (3289)

Formula C₁₃H₂₁N₃O₇S₂

MW 395.44

InChIKey UFLVUEXXBDLOEJ-FUZOZCGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.72

logP -0.122

PSA 225.11

MR 94.9612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.8468

PM7_Total_Energy_ev -4859.21172

PM7_Electronic_Energy_ev -38352.01122

PM7_Dipole_Debye 5.32414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 349.58

PM7_COSMO_Volue_cubic_ang 449.93

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.3584819766720435

OPENEYE_Name (2~{S})-2-amino-6-[[(3~{R},4~{R})-1-[(1~{S})-1-carboxy-2-[(~{S})-methylsulfinyl]ethyl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid

SMILES C1(=O)C(C(N1C(C(=O)O)CS(=O)C)S)NC(=O)CCCC(C(=O)O)N

Canonical_SMILES O=C(N[C@H]1[C@@H](S)N(C1=O)[C@@H](C(=O)O)C[S@@](=O)C)CCC[C@@H](C(=O)O)N

InChI 1/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/f/h15,19,21H

InChI_3D 1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1

AuxInfo 1/1/N:7,9,10,8,11,13,12,2,5,1,6,4,3,15,16,14,18,17,20,23,19,22,21,24,25/E:(19,20)(21,22)/F:7,9,10,8,11,13,12,2,5,1,6,4,3,15,16,14,18,17,23,20,22,19,21,24,25/rA:46cCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2;s8;s9;;s3s11;s4s10;s1s6s12;s13;s2s5;d1;d2;d3;d4;;s3;s4;s6;s7s11d21;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s22;s23;s24;/rC:.0051,.9999,0;-.8775,-2.2456,0;1.5452,2.9366,0;-1.8979,-6.2404,0;;.9999,-.0051,0;3.4163,4.6001,0;-.8826,-3.2455,0;-.8877,-4.2455,0;-.8928,-5.2455,0;2.9594,2.9294,0;2.2487,2.2259,0;-.8979,-6.2455,0;1.005,.9948,0;-.903,-7.2455,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;.578,2.6827,0;-2.4023,-7.1039,0;4.6347,3.3691,0;1.809,3.9012,0;-2.3935,-5.3718,0;1.9999,-.0102,0;3.6701,3.6329,0;-.5,.0026,0;.9973,-.5051,0;3.8999,4.7271,0;2.9326,4.4732,0;3.2893,5.0837,0;-.3826,-3.2481,0;-1.3826,-3.243,0;-1.3877,-4.243,0;-.3877,-4.2481,0;-1.3928,-5.243,0;-.3928,-5.2481,0;3.3112,2.574,0;2.6077,3.2848,0;2.6005,1.8706,0;-.3979,-6.2481,0;-1.3373,-7.4933,0;-.4713,-7.4977,0;.4228,-2.0022,0;1.4572,4.2566,0;-2.8935,-5.3693,0;2.2477,-.4445,0;

Duplicates DB03004_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p0.sdf

Formula	C₁₃H₂₁N₃O₇S₂
MW	395.44
InChIKey	UFLVUEXXBDLOEJ-FUZOZCGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.72
logP	-0.122
PSA	225.11
MR	94.9612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.8468
PM7_Total_Energy_ev	-4859.21172
PM7_Electronic_Energy_ev	-38352.01122
PM7_Dipole_Debye	5.32414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	349.58
PM7_COSMO_Volue_cubic_ang	449.93
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.3584819766720435
OPENEYE_Name	(2~{S})-2-amino-6-[[(3~{R},4~{R})-1-[(1~{S})-1-carboxy-2-[(~{S})-methylsulfinyl]ethyl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid
SMILES	C1(=O)C(C(N1C(C(=O)O)CS(=O)C)S)NC(=O)CCCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@H]1[C@@H](S)N(C1=O)[C@@H](C(=O)O)C[S@@](=O)C)CCC[C@@H](C(=O)O)N
InChI	1/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/f/h15,19,21H
InChI_3D	1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1
AuxInfo	1/1/N:7,9,10,8,11,13,12,2,5,1,6,4,3,15,16,14,18,17,20,23,19,22,21,24,25/E:(19,20)(21,22)/F:7,9,10,8,11,13,12,2,5,1,6,4,3,15,16,14,18,17,23,20,22,19,21,24,25/rA:46cCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2;s8;s9;;s3s11;s4s10;s1s6s12;s13;s2s5;d1;d2;d3;d4;;s3;s4;s6;s7s11d21;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s22;s23;s24;/rC:.0051,.9999,0;-.8775,-2.2456,0;1.5452,2.9366,0;-1.8979,-6.2404,0;;.9999,-.0051,0;3.4163,4.6001,0;-.8826,-3.2455,0;-.8877,-4.2455,0;-.8928,-5.2455,0;2.9594,2.9294,0;2.2487,2.2259,0;-.8979,-6.2455,0;1.005,.9948,0;-.903,-7.2455,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;.578,2.6827,0;-2.4023,-7.1039,0;4.6347,3.3691,0;1.809,3.9012,0;-2.3935,-5.3718,0;1.9999,-.0102,0;3.6701,3.6329,0;-.5,.0026,0;.9973,-.5051,0;3.8999,4.7271,0;2.9326,4.4732,0;3.2893,5.0837,0;-.3826,-3.2481,0;-1.3826,-3.243,0;-1.3877,-4.243,0;-.3877,-4.2481,0;-1.3928,-5.243,0;-.3928,-5.2481,0;3.3112,2.574,0;2.6077,3.2848,0;2.6005,1.8706,0;-.3979,-6.2481,0;-1.3373,-7.4933,0;-.4713,-7.4977,0;.4228,-2.0022,0;1.4572,4.2566,0;-2.8935,-5.3693,0;2.2477,-.4445,0;
Duplicates	DB03004_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p0.sdf