CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03215_p7 (3489)

Formula C₇H₁₀NO₄

MW 172.16

InChIKey LIZWYFXJOOUDNV-WXJMEFSINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.94

logP 0.2093

PSA 91.21

MR 44.872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.12902

PM7_Total_Energy_ev -2364.46395

PM7_Electronic_Energy_ev -11902.99546

PM7_Dipole_Debye 5.29675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.652

PM7_LUMO_Energy_ev 3.467

PM7_COSMO_Area_square_ang 191.62

PM7_COSMO_Volue_cubic_ang 197.63

PM7_Electron_Affinity_ev -3.467

PM7_Ionization_Energy_ev 5.652

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -1.0925

PM7_Electronigativity_ev 1.0925

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 0.13088674745037834

OPENEYE_Name (2~{S},5~{S})-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1CCC([NH2+]1)CC(=O)[O-])[O-]

Canonical_SMILES OC(=O)C[C@@H]1CC[C@H]([NH2+]1)C(=O)O

InChI 1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/fC7H10NO4/h8H/q-1

InChI_3D 1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:4,3,7,6,5,2,1,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:22cCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:-1.9056,.241,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-2.7143,.8292,0;3.6908,3.3308,0;-2.0108,-.7535,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB03215_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p7.sdf

Formula	C₇H₁₀NO₄
MW	172.16
InChIKey	LIZWYFXJOOUDNV-WXJMEFSINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.94
logP	0.2093
PSA	91.21
MR	44.872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.12902
PM7_Total_Energy_ev	-2364.46395
PM7_Electronic_Energy_ev	-11902.99546
PM7_Dipole_Debye	5.29675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.652
PM7_LUMO_Energy_ev	3.467
PM7_COSMO_Area_square_ang	191.62
PM7_COSMO_Volue_cubic_ang	197.63
PM7_Electron_Affinity_ev	-3.467
PM7_Ionization_Energy_ev	5.652
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-1.0925
PM7_Electronigativity_ev	1.0925
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	0.13088674745037834
OPENEYE_Name	(2~{S},5~{S})-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CCC([NH2+]1)CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)C[C@@H]1CC[C@H]([NH2+]1)C(=O)O
InChI	1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/fC7H10NO4/h8H/q-1
InChI_3D	1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:4,3,7,6,5,2,1,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:22cCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:-1.9056,.241,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-2.7143,.8292,0;3.6908,3.3308,0;-2.0108,-.7535,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB03215_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p7.sdf