CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03003_p0 (3287)

Formula C₁₀H₁₇N₃O₉S

MW 355.32

InChIKey QGWRMTHFAZVWAM-NZULOQPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -7.65

logP -0.6852

PSA 221.57

MR 72.9742

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.10409

PM7_Total_Energy_ev -4852.7009

PM7_Electronic_Energy_ev -33347.21409

PM7_Dipole_Debye 3.77204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.238

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 335.98

PM7_COSMO_Volue_cubic_ang 382.01

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 10.238

PM7_Energy_Gap_ev 10.398

PM7_Global_Hardness_ev 5.199

PM7_Global_Softness_ev 0.19234468166955185

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.29975

PM7_Electrophilicity_ev 2.44196201192537

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-2-oxo-1-(sulfomethyl)ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CS(=O)(=O)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS(=O)(=O)O)CC[C@@H](C(=O)O)N

InChI 1/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/f/h12-13,15,18,20H

InChI_3D 1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,20,15,17,21,18,19,22,23/E:(15,16)(18,19)(20,21,22)/F:7,5,6,8,10,9,1,3,2,4,11,12,13,14,20,16,15,21,17,22,18,19,23/E:(21,22)/CRV:23.6/rA:40cCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;;s3;s4;;s8d18d19s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s20;s21;s22;/rC:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;-.634,-4.0981,0;-1.2321,3.5981,0;-2.2321,1.866,0;3.5,4.3301,0;.2321,-2.5981,0;-2.5981,3.2321,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.75,2.1651,0;-1,.866,0;3.75,4.7631,0;.6651,-2.8481,0;-2.5981,3.7321,0;

Duplicates DB03003_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03003_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03003_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03003_p0.sdf

Formula	C₁₀H₁₇N₃O₉S
MW	355.32
InChIKey	QGWRMTHFAZVWAM-NZULOQPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-7.65
logP	-0.6852
PSA	221.57
MR	72.9742
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.10409
PM7_Total_Energy_ev	-4852.7009
PM7_Electronic_Energy_ev	-33347.21409
PM7_Dipole_Debye	3.77204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.238
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	335.98
PM7_COSMO_Volue_cubic_ang	382.01
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	10.238
PM7_Energy_Gap_ev	10.398
PM7_Global_Hardness_ev	5.199
PM7_Global_Softness_ev	0.19234468166955185
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.29975
PM7_Electrophilicity_ev	2.44196201192537
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-2-oxo-1-(sulfomethyl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CS(=O)(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS(=O)(=O)O)CC[C@@H](C(=O)O)N
InChI	1/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/f/h12-13,15,18,20H
InChI_3D	1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,20,15,17,21,18,19,22,23/E:(15,16)(18,19)(20,21,22)/F:7,5,6,8,10,9,1,3,2,4,11,12,13,14,20,16,15,21,17,22,18,19,23/E:(21,22)/CRV:23.6/rA:40cCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;;s3;s4;;s8d18d19s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s20;s21;s22;/rC:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;-.634,-4.0981,0;-1.2321,3.5981,0;-2.2321,1.866,0;3.5,4.3301,0;.2321,-2.5981,0;-2.5981,3.2321,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.75,2.1651,0;-1,.866,0;3.75,4.7631,0;.6651,-2.8481,0;-2.5981,3.7321,0;
Duplicates	DB03003_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03003_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03003_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03003_p0.sdf