CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01715_p7 (1947)

Formula C₉H₂₀N₂O₂

MW 188.27

InChIKey KCEGBPIYGIWCDH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.6795

PSA 90.96

MR 53.8213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.93648

PM7_Total_Energy_ev -2338.19356

PM7_Electronic_Energy_ev -14789.45455

PM7_Dipole_Debye 11.02558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 228.14

PM7_COSMO_Volue_cubic_ang 251.17

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 9.35

PM7_Global_Hardness_ev 4.675

PM7_Global_Softness_ev 0.21390374331550802

PM7_Chemical_Potential_ev -3.863

PM7_Electronigativity_ev 3.863

PM7_Back_Donation_Energy_ev -1.16875

PM7_Electrophilicity_ev 1.5960180748663102

OPENEYE_Name (7~{R},8~{S})-8-amino-7-azaniumyl-nonanoate

SMILES C(=O)(CCCCCC(C(C)N)[NH3+])[O-]

Canonical_SMILES OC(=O)CCCCC[C@H]([C@@H](N)C)[NH3+]

InChI 1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:2,5,6,4,7,3,8,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:33cCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7s8;s8;s9;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;5.5622,-4.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;4.6962,-3.866,0;3.8301,-3.366,0;5.1962,-3,0;3.3301,-4.2321,0;1,0,0;-.5,.866,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.4462,-4.299,0;4.0801,-2.933,0;4.9462,-2.567,0;5.6962,-3,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;

Duplicates DB01715_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01715_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01715_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01715_p7.sdf

Formula	C₉H₂₀N₂O₂
MW	188.27
InChIKey	KCEGBPIYGIWCDH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.6795
PSA	90.96
MR	53.8213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.93648
PM7_Total_Energy_ev	-2338.19356
PM7_Electronic_Energy_ev	-14789.45455
PM7_Dipole_Debye	11.02558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	228.14
PM7_COSMO_Volue_cubic_ang	251.17
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	9.35
PM7_Global_Hardness_ev	4.675
PM7_Global_Softness_ev	0.21390374331550802
PM7_Chemical_Potential_ev	-3.863
PM7_Electronigativity_ev	3.863
PM7_Back_Donation_Energy_ev	-1.16875
PM7_Electrophilicity_ev	1.5960180748663102
OPENEYE_Name	(7~{R},8~{S})-8-amino-7-azaniumyl-nonanoate
SMILES	C(=O)(CCCCCC(C(C)N)[NH3+])[O-]
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H](N)C)[NH3+]
InChI	1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:2,5,6,4,7,3,8,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:33cCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7s8;s8;s9;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;5.5622,-4.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;4.6962,-3.866,0;3.8301,-3.366,0;5.1962,-3,0;3.3301,-4.2321,0;1,0,0;-.5,.866,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.4462,-4.299,0;4.0801,-2.933,0;4.9462,-2.567,0;5.6962,-3,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;
Duplicates	DB01715_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01715_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01715_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01715_p7.sdf