CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03938_p7_t0 (4234)

Formula C₁₄H₁₈N₃O₆S

MW 356.37

InChIKey NNQIJOYQWYKBOW-HDYDGCDVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP -1.0609

PSA 176.95

MR 89.8224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.31375

PM7_Total_Energy_ev -4471.04135

PM7_Electronic_Energy_ev -33050.21241

PM7_Dipole_Debye 7.23573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.636

PM7_LUMO_Energy_ev 1.163

PM7_COSMO_Area_square_ang 330.85

PM7_COSMO_Volue_cubic_ang 390.7

PM7_Electron_Affinity_ev -1.163

PM7_Ionization_Energy_ev 5.636

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -2.2365

PM7_Electronigativity_ev 2.2365

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 0.7356864612443006

OPENEYE_Name (6~{R},7~{R})-7-[[(5~{R})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)[O-])[NH3+])C)C(=O)[O-]

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCC[C@H](C(=O)O)[NH3+]

InChI 1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/fC14H18N3O6S/h15-16H/q-1

InChI_3D 1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p+1/t7-,9-,12-/m1/s1

AuxInfo 1/1/N:10,12,13,11,7,2,14,5,8,1,3,9,6,4,16,17,15,20,18,21,23,19,22,24/E:(20,21)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+NOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s8;s2;s5;s11;s12;s6s13;s1s3s9;s14;s5s8;d3;d4;d5;d6;s4;s6;s7s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s16;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.3769,3.3718,0;-.0079,-2.0011,0;-9.1089,3.3718,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-8.2429,1.3718,0;-9.2429,1.3718,0;-9.2429,2.3718,0;-3.9929,.5728,0;-9.7429,1.8718,0;

Duplicates DB03938_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03938_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03938_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03938_p7_t0.sdf

Formula	C₁₄H₁₈N₃O₆S
MW	356.37
InChIKey	NNQIJOYQWYKBOW-HDYDGCDVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	-1.0609
PSA	176.95
MR	89.8224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.31375
PM7_Total_Energy_ev	-4471.04135
PM7_Electronic_Energy_ev	-33050.21241
PM7_Dipole_Debye	7.23573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.636
PM7_LUMO_Energy_ev	1.163
PM7_COSMO_Area_square_ang	330.85
PM7_COSMO_Volue_cubic_ang	390.7
PM7_Electron_Affinity_ev	-1.163
PM7_Ionization_Energy_ev	5.636
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-2.2365
PM7_Electronigativity_ev	2.2365
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	0.7356864612443006
OPENEYE_Name	(6~{R},7~{R})-7-[[(5~{R})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)[O-])[NH3+])C)C(=O)[O-]
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCC[C@H](C(=O)O)[NH3+]
InChI	1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/fC14H18N3O6S/h15-16H/q-1
InChI_3D	1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p+1/t7-,9-,12-/m1/s1
AuxInfo	1/1/N:10,12,13,11,7,2,14,5,8,1,3,9,6,4,16,17,15,20,18,21,23,19,22,24/E:(20,21)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+NOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s8;s2;s5;s11;s12;s6s13;s1s3s9;s14;s5s8;d3;d4;d5;d6;s4;s6;s7s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s16;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.3769,3.3718,0;-.0079,-2.0011,0;-9.1089,3.3718,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-8.2429,1.3718,0;-9.2429,1.3718,0;-9.2429,2.3718,0;-3.9929,.5728,0;-9.7429,1.8718,0;
Duplicates	DB03938_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03938_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03938_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03938_p7_t0.sdf