CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02878_p7 (3153)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey QMRGRIXXWLVLTR-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP -1.5678

PSA 129.88

MR 61.6578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.34028

PM7_Total_Energy_ev -3050.90159

PM7_Electronic_Energy_ev -20735.93459

PM7_Dipole_Debye 13.75341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 238.76

PM7_COSMO_Volue_cubic_ang 278.87

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.3006611988159844

OPENEYE_Name (3~{R},4~{S})-3-(2-azaniumylethyl)-4-(azaniumylmethyl)heptanedioate

SMILES C(=O)(CCC(C[NH3+])C(CC(=O)[O-])CC[NH3+])[O-]

Canonical_SMILES [NH3+]CC[C@@H]([C@H](CCC(=O)O)C[NH3+])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/h11-12H

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)/p+2/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:m/E:m/rA:36cCCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHHHH/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;s11;s12;/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;-3.8481,-.6651,0;-4.3481,-1.5311,0;-.884,-3.5311,0;-.384,-2.6651,0;-2.116,-1.6651,0;-1.75,-3.0311,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-.0179,-4.0311,0;.4821,-3.1651,0;-5.3971,-.3481,0;.6651,-3.8481,0;

Duplicates DB02878_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p7.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	QMRGRIXXWLVLTR-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	-1.5678
PSA	129.88
MR	61.6578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.34028
PM7_Total_Energy_ev	-3050.90159
PM7_Electronic_Energy_ev	-20735.93459
PM7_Dipole_Debye	13.75341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	238.76
PM7_COSMO_Volue_cubic_ang	278.87
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.3006611988159844
OPENEYE_Name	(3~{R},4~{S})-3-(2-azaniumylethyl)-4-(azaniumylmethyl)heptanedioate
SMILES	C(=O)(CCC(C[NH3+])C(CC(=O)[O-])CC[NH3+])[O-]
Canonical_SMILES	[NH3+]CC[C@@H]([C@H](CCC(=O)O)C[NH3+])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/h11-12H
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)/p+2/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:m/E:m/rA:36cCCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHHHH/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;s11;s12;/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;-3.8481,-.6651,0;-4.3481,-1.5311,0;-.884,-3.5311,0;-.384,-2.6651,0;-2.116,-1.6651,0;-1.75,-3.0311,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-.0179,-4.0311,0;.4821,-3.1651,0;-5.3971,-.3481,0;.6651,-3.8481,0;
Duplicates	DB02878_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02878_p7.sdf