CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03710_p7 (3999)

Formula C₉H₂₀N₃O₂

MW 202.28

InChIKey KRILJVOCVSUPMA-ALNZNUQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP 0.5335

PSA 114.81

MR 58.469

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.61938

PM7_Total_Energy_ev -2518.10469

PM7_Electronic_Energy_ev -15677.02441

PM7_Dipole_Debye 15.83801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.006

PM7_LUMO_Energy_ev -4.576

PM7_COSMO_Area_square_ang 250.59

PM7_COSMO_Volue_cubic_ang 270

PM7_Electron_Affinity_ev 4.576

PM7_Ionization_Energy_ev 12.006

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -8.291

PM7_Electronigativity_ev 8.291

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 9.25177402422611

OPENEYE_Name (2~{S})-5-(1-aminobutylideneammonio)-2-azaniumyl-pentanoate

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

Canonical_SMILES CCC/C(=[NH]CCC[C@H]([NH3+])C(=O)O)/N

InChI 1/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/fC9H20N3O2/h10,12H,11H2/q+1

InChI_3D 1S/C9H20N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7,12H,2-6,10-11H2,1H3,(H,13,14)/p+1/b12-8+/t7-/m0/s1

AuxInfo 1/1/N:3,5,6,4,7,8,9,1,2,12,11,10,13,14/E:(13,14)/F:m/E:m/rA:34cCCCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s6;s6;s2s7;w1s8;s1;s9;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s10;s12;/rC:;3.866,2.9641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,.866,0;3.5,4.3301,0;3.866,1.9641,0;4.7321,3.4641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;3.067,4.5801,0;3.933,4.0801,0;1.25,-.433,0;3.75,4.7631,0;

Duplicates DB03710_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p7.sdf

Formula	C₉H₂₀N₃O₂
MW	202.28
InChIKey	KRILJVOCVSUPMA-ALNZNUQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	0.5335
PSA	114.81
MR	58.469
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.61938
PM7_Total_Energy_ev	-2518.10469
PM7_Electronic_Energy_ev	-15677.02441
PM7_Dipole_Debye	15.83801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.006
PM7_LUMO_Energy_ev	-4.576
PM7_COSMO_Area_square_ang	250.59
PM7_COSMO_Volue_cubic_ang	270
PM7_Electron_Affinity_ev	4.576
PM7_Ionization_Energy_ev	12.006
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-8.291
PM7_Electronigativity_ev	8.291
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	9.25177402422611
OPENEYE_Name	(2~{S})-5-(1-aminobutylideneammonio)-2-azaniumyl-pentanoate
SMILES	C(=[NH+]CCCC(C(=O)[O-])[NH3+])(CCC)N
Canonical_SMILES	CCC/C(=[NH]CCC[C@H]([NH3+])C(=O)O)/N
InChI	1/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/fC9H20N3O2/h10,12H,11H2/q+1
InChI_3D	1S/C9H20N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7,12H,2-6,10-11H2,1H3,(H,13,14)/p+1/b12-8+/t7-/m0/s1
AuxInfo	1/1/N:3,5,6,4,7,8,9,1,2,12,11,10,13,14/E:(13,14)/F:m/E:m/rA:34cCCCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s6;s6;s2s7;w1s8;s1;s9;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s10;s12;/rC:;3.866,2.9641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,.866,0;3.5,4.3301,0;3.866,1.9641,0;4.7321,3.4641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;3.067,4.5801,0;3.933,4.0801,0;1.25,-.433,0;3.75,4.7631,0;
Duplicates	DB03710_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p7.sdf