CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03977_p7 (4268)

Formula C₉H₂₁N₂O₂

MW 189.28

InChIKey MXNRLFUSFKVQSK-UZEVFPQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -0.442

PSA 64.94

MR 53.4883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.86351

PM7_Total_Energy_ev -2345.59188

PM7_Electronic_Energy_ev -15098.85757

PM7_Dipole_Debye 6.19774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.324

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 230.39

PM7_COSMO_Volue_cubic_ang 260.55

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 12.324

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -7.854

PM7_Electronigativity_ev 7.854

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 6.899923489932886

OPENEYE_Name (2~{S})-2-azaniumyl-6-(trimethylammonio)hexanoate

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

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

InChI 1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/fC9H21N2O2/h10H/q+1

InChI_3D 1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+2/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(1,2,3)(12,13)/F:m/E:m/CRV:11+1,13-1/rA:34cCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s2s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;4.6962,-3.866,0;4.3301,-2.5,0;3.3301,-4.2321,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03977_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p7.sdf

Formula	C₉H₂₁N₂O₂
MW	189.28
InChIKey	MXNRLFUSFKVQSK-UZEVFPQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-0.442
PSA	64.94
MR	53.4883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.86351
PM7_Total_Energy_ev	-2345.59188
PM7_Electronic_Energy_ev	-15098.85757
PM7_Dipole_Debye	6.19774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.324
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	230.39
PM7_COSMO_Volue_cubic_ang	260.55
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	12.324
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-7.854
PM7_Electronigativity_ev	7.854
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	6.899923489932886
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(trimethylammonio)hexanoate
SMILES	C(=O)(C(CCCC[N+](C)(C)C)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCC[N+](C)(C)C)[NH3+]
InChI	1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/fC9H21N2O2/h10H/q+1
InChI_3D	1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+2/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(1,2,3)(12,13)/F:m/E:m/CRV:11+1,13-1/rA:34cCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s2s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;4.6962,-3.866,0;4.3301,-2.5,0;3.3301,-4.2321,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03977_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p7.sdf