CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04167 (4471)

Formula C₇H₁₂N₂O₄

MW 188.18

InChIKey KSMRODHGGIIXDV-AAQHSVFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -0.0676

PSA 109.49

MR 43.4439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.12595

PM7_Total_Energy_ev -2576.91006

PM7_Electronic_Energy_ev -13677.90199

PM7_Dipole_Debye 7.56727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 217.75

PM7_COSMO_Volue_cubic_ang 223.58

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 10.406

PM7_Global_Hardness_ev 5.203

PM7_Global_Softness_ev 0.19219680953296175

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.30075

PM7_Electrophilicity_ev 2.425579088987123

OPENEYE_Name (2~{S})-2-acetamido-5-amino-5-oxo-pentanoic acid

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

Canonical_SMILES NC(=O)CC[C@@H](C(=O)O)NC(=O)C

InChI 1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/f/h9,12H,8H2

InChI_3D 1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

AuxInfo 1/1/N:4,6,5,1,7,2,3,8,9,10,11,12,13/E:(12,13)/F:4,6,5,1,7,2,3,8,9,10,11,13,12/rA:25cCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s2;s1s7;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;/rC:;-2.5981,3.2321,0;.5,2.5981,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-2.5981,4.2321,0;-.5,.866,0;1,0,0;-3.4641,2.7321,0;0,3.4641,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;-2.1651,4.4821,0;-3.0311,4.4821,0;-1,.866,0;1.75,3.0311,0;

Duplicates DB04167

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04167.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04167.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04167.sdf

Formula	C₇H₁₂N₂O₄
MW	188.18
InChIKey	KSMRODHGGIIXDV-AAQHSVFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-0.0676
PSA	109.49
MR	43.4439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.12595
PM7_Total_Energy_ev	-2576.91006
PM7_Electronic_Energy_ev	-13677.90199
PM7_Dipole_Debye	7.56727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	217.75
PM7_COSMO_Volue_cubic_ang	223.58
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	10.406
PM7_Global_Hardness_ev	5.203
PM7_Global_Softness_ev	0.19219680953296175
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.30075
PM7_Electrophilicity_ev	2.425579088987123
OPENEYE_Name	(2~{S})-2-acetamido-5-amino-5-oxo-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCC(=O)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)NC(=O)C
InChI	1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/f/h9,12H,8H2
InChI_3D	1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
AuxInfo	1/1/N:4,6,5,1,7,2,3,8,9,10,11,12,13/E:(12,13)/F:4,6,5,1,7,2,3,8,9,10,11,13,12/rA:25cCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s2;s1s7;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;/rC:;-2.5981,3.2321,0;.5,2.5981,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-2.5981,4.2321,0;-.5,.866,0;1,0,0;-3.4641,2.7321,0;0,3.4641,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;-2.1651,4.4821,0;-3.0311,4.4821,0;-1,.866,0;1.75,3.0311,0;
Duplicates	DB04167
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04167.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04167.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04167.sdf