CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02878_p0 (3152)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey QMRGRIXXWLVLTR-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP 1.2664

PSA 126.64

MR 59.1424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.94937

PM7_Total_Energy_ev -3053.15227

PM7_Electronic_Energy_ev -20056.51505

PM7_Dipole_Debye 4.07741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 253.52

PM7_COSMO_Volue_cubic_ang 292.36

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 9.813

PM7_Global_Hardness_ev 4.9065

PM7_Global_Softness_ev 0.2038112707632732

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -1.226625

PM7_Electrophilicity_ev 1.9040055283807193

OPENEYE_Name (3~{R},4~{S})-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

SMILES C(=O)(CCC(CN)C(CC(=O)O)CCN)O

Canonical_SMILES NCC[C@@H]([C@H](CCC(=O)O)CN)CC(=O)O

InChI 1/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1

AuxInfo 1/1/N:5,3,6,7,4,8,9,10,1,2,11,12,13,15,14,16/E:(13,14)(15,16)/F:5,3,6,7,4,8,9,10,1,2,11,12,15,13,16,14/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;;s6;;s4s6;s5s8s9;s7;s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;/rC:;-3.366,-3.8301,0;-.5,-.866,0;-2.866,-2.9641,0;-1,-1.7321,0;-3.2321,-1.5981,0;-4.0981,-1.0981,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-4.9641,-.5981,0;.2321,-3.5981,0;1,0,0;-4.366,-3.8301,0;-.5,.866,0;-2.866,-4.6962,0;-.933,-.616,0;-.067,-1.116,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-4.3481,-1.5311,0;-3.8481,-.6651,0;-.384,-2.6651,0;-.884,-3.5311,0;-2.116,-1.6651,0;-1.75,-3.0311,0;-5.3971,-.8481,0;-4.9641,-.0981,0;.6651,-3.3481,0;.2321,-4.0981,0;-.25,1.299,0;-3.116,-5.1292,0;

Duplicates DB02878_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p0.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	QMRGRIXXWLVLTR-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	1.2664
PSA	126.64
MR	59.1424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.94937
PM7_Total_Energy_ev	-3053.15227
PM7_Electronic_Energy_ev	-20056.51505
PM7_Dipole_Debye	4.07741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	253.52
PM7_COSMO_Volue_cubic_ang	292.36
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	9.813
PM7_Global_Hardness_ev	4.9065
PM7_Global_Softness_ev	0.2038112707632732
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-1.226625
PM7_Electrophilicity_ev	1.9040055283807193
OPENEYE_Name	(3~{R},4~{S})-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
SMILES	C(=O)(CCC(CN)C(CC(=O)O)CCN)O
Canonical_SMILES	NCC[C@@H]([C@H](CCC(=O)O)CN)CC(=O)O
InChI	1/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
AuxInfo	1/1/N:5,3,6,7,4,8,9,10,1,2,11,12,13,15,14,16/E:(13,14)(15,16)/F:5,3,6,7,4,8,9,10,1,2,11,12,15,13,16,14/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;;s6;;s4s6;s5s8s9;s7;s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;/rC:;-3.366,-3.8301,0;-.5,-.866,0;-2.866,-2.9641,0;-1,-1.7321,0;-3.2321,-1.5981,0;-4.0981,-1.0981,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-4.9641,-.5981,0;.2321,-3.5981,0;1,0,0;-4.366,-3.8301,0;-.5,.866,0;-2.866,-4.6962,0;-.933,-.616,0;-.067,-1.116,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-4.3481,-1.5311,0;-3.8481,-.6651,0;-.384,-2.6651,0;-.884,-3.5311,0;-2.116,-1.6651,0;-1.75,-3.0311,0;-5.3971,-.8481,0;-4.9641,-.0981,0;.6651,-3.3481,0;.2321,-4.0981,0;-.25,1.299,0;-3.116,-5.1292,0;
Duplicates	DB02878_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p0.sdf