CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02892_p0 (3169)

Formula C₈H₁₃NO₄

MW 187.2

InChIKey SGAIRWMSXVAPOO-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.34

logP 0.9097

PSA 100.62

MR 46.347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.97707

PM7_Total_Energy_ev -2525.95635

PM7_Electronic_Energy_ev -13604.16757

PM7_Dipole_Debye 1.90425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 214.24

PM7_COSMO_Volue_cubic_ang 232.35

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 9.718

PM7_Global_Hardness_ev 4.859

PM7_Global_Softness_ev 0.20580366330520683

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -1.21475

PM7_Electrophilicity_ev 2.951917678534678

OPENEYE_Name (2~{S})-2-amino-6-methylene-heptanedioic acid

SMILES C=C(C(=O)O)CCCC(C(=O)O)N

Canonical_SMILES N[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)/f/h10,12H

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)/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:1,6,5,7,2,8,3,4,9,12,10,13,11/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s4s7;s8;d3;d4;s3;s4;s1;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s13;/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;2.933,-2.3481,0;2.067,-2.8481,0;3.433,-3.2141,0;4,-4.3301,0;3.25,-4.7631,0;1.25,2.1651,0;1.701,-5.2141,0;

Duplicates DB02892_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p0.sdf

Formula	C₈H₁₃NO₄
MW	187.2
InChIKey	SGAIRWMSXVAPOO-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.34
logP	0.9097
PSA	100.62
MR	46.347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.97707
PM7_Total_Energy_ev	-2525.95635
PM7_Electronic_Energy_ev	-13604.16757
PM7_Dipole_Debye	1.90425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	214.24
PM7_COSMO_Volue_cubic_ang	232.35
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	9.718
PM7_Global_Hardness_ev	4.859
PM7_Global_Softness_ev	0.20580366330520683
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-1.21475
PM7_Electrophilicity_ev	2.951917678534678
OPENEYE_Name	(2~{S})-2-amino-6-methylene-heptanedioic acid
SMILES	C=C(C(=O)O)CCCC(C(=O)O)N
Canonical_SMILES	N[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)/f/h10,12H
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)/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:1,6,5,7,2,8,3,4,9,12,10,13,11/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s4s7;s8;d3;d4;s3;s4;s1;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s13;/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;2.933,-2.3481,0;2.067,-2.8481,0;3.433,-3.2141,0;4,-4.3301,0;3.25,-4.7631,0;1.25,2.1651,0;1.701,-5.2141,0;
Duplicates	DB02892_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02892_p0.sdf