CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02892_p7 (3170)

Formula C₈H₁₂NO₄

MW 186.19

InChIKey SGAIRWMSXVAPOO-URKPDXMENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -0.5074

PSA 102.24

MR 47.6047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.04712

PM7_Total_Energy_ev -2514.23819

PM7_Electronic_Energy_ev -13746.69253

PM7_Dipole_Debye 4.58688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.095

PM7_LUMO_Energy_ev 3.835

PM7_COSMO_Area_square_ang 203.74

PM7_COSMO_Volue_cubic_ang 223.42

PM7_Electron_Affinity_ev -3.835

PM7_Ionization_Energy_ev 6.095

PM7_Energy_Gap_ev 9.93

PM7_Global_Hardness_ev 4.965

PM7_Global_Softness_ev 0.2014098690835851

PM7_Chemical_Potential_ev -1.13

PM7_Electronigativity_ev 1.13

PM7_Back_Donation_Energy_ev -1.24125

PM7_Electrophilicity_ev 0.1285901309164149

OPENEYE_Name (2~{S})-2-azaniumyl-6-methylene-heptanedioate

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

Canonical_SMILES [NH3+][C@H](C(=O)O)CCCC(=C)C(=O)O

InChI 1/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/p-1/fC8H12NO4/h9H/q-1

InChI_3D 1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/p+1/t6-/m0/s1

AuxInfo 1/1/N:1,6,5,7,2,8,3,4,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:25cCCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s4s7;s8;d3;d4;s3;s4;s1;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:;1,0,0;1.5,.866,0;2.134,-3.9641,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;3,-3.4641,0;3.5,-4.3301,0;2.5,.866,0;1.2679,-3.4641,0;1,1.7321,0;2.134,-4.9641,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;2.067,-2.8481,0;2.933,-2.3481,0;3.433,-3.2141,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;

Duplicates DB02892_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p7.sdf

Formula	C₈H₁₂NO₄
MW	186.19
InChIKey	SGAIRWMSXVAPOO-URKPDXMENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-0.5074
PSA	102.24
MR	47.6047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.04712
PM7_Total_Energy_ev	-2514.23819
PM7_Electronic_Energy_ev	-13746.69253
PM7_Dipole_Debye	4.58688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.095
PM7_LUMO_Energy_ev	3.835
PM7_COSMO_Area_square_ang	203.74
PM7_COSMO_Volue_cubic_ang	223.42
PM7_Electron_Affinity_ev	-3.835
PM7_Ionization_Energy_ev	6.095
PM7_Energy_Gap_ev	9.93
PM7_Global_Hardness_ev	4.965
PM7_Global_Softness_ev	0.2014098690835851
PM7_Chemical_Potential_ev	-1.13
PM7_Electronigativity_ev	1.13
PM7_Back_Donation_Energy_ev	-1.24125
PM7_Electrophilicity_ev	0.1285901309164149
OPENEYE_Name	(2~{S})-2-azaniumyl-6-methylene-heptanedioate
SMILES	C=C(C(=O)[O-])CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCCC(=C)C(=O)O
InChI	1/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/p-1/fC8H12NO4/h9H/q-1
InChI_3D	1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/p+1/t6-/m0/s1
AuxInfo	1/1/N:1,6,5,7,2,8,3,4,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:25cCCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s4s7;s8;d3;d4;s3;s4;s1;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:;1,0,0;1.5,.866,0;2.134,-3.9641,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;3,-3.4641,0;3.5,-4.3301,0;2.5,.866,0;1.2679,-3.4641,0;1,1.7321,0;2.134,-4.9641,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;2.067,-2.8481,0;2.933,-2.3481,0;3.433,-3.2141,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;
Duplicates	DB02892_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p7.sdf