CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03710_p0 (3998)

Formula C₉H₂₀N₃O₂

MW 202.28

InChIKey KRILJVOCVSUPMA-KWZDTMOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

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 -3.47

logP 0.3193

PSA 103.32

MR 57.5063

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.10675

PM7_Total_Energy_ev -2519.31409

PM7_Electronic_Energy_ev -15581.21355

PM7_Dipole_Debye 1.91839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.011

PM7_LUMO_Energy_ev -3.303

PM7_COSMO_Area_square_ang 252.35

PM7_COSMO_Volue_cubic_ang 266.01

PM7_Electron_Affinity_ev 3.303

PM7_Ionization_Energy_ev 13.011

PM7_Energy_Gap_ev 9.708

PM7_Global_Hardness_ev 4.854

PM7_Global_Softness_ev 0.20601565718994644

PM7_Chemical_Potential_ev -8.157

PM7_Electronigativity_ev 8.157

PM7_Back_Donation_Energy_ev -1.2135

PM7_Electrophilicity_ev 6.853795735475896

OPENEYE_Name [(1~{S})-4-[(~{E})-1-aminobutylideneamino]-1-carboxy-butyl]ammonium

SMILES C(=NCCCC(C(=O)O)[NH3+])(CCC)N

Canonical_SMILES CCC/C(=NCCC[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/h10,13H,11H2/q+1

InChI_3D 1S/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/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:3,5,6,4,7,8,9,1,2,12,11,10,14,13/rA:34cCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/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;s12;s14;/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;3.75,4.7631,0;5.1651,3.2141,0;

Duplicates DB03710_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p0.sdf

Formula	C₉H₂₀N₃O₂
MW	202.28
InChIKey	KRILJVOCVSUPMA-KWZDTMOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
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	-3.47
logP	0.3193
PSA	103.32
MR	57.5063
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.10675
PM7_Total_Energy_ev	-2519.31409
PM7_Electronic_Energy_ev	-15581.21355
PM7_Dipole_Debye	1.91839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.011
PM7_LUMO_Energy_ev	-3.303
PM7_COSMO_Area_square_ang	252.35
PM7_COSMO_Volue_cubic_ang	266.01
PM7_Electron_Affinity_ev	3.303
PM7_Ionization_Energy_ev	13.011
PM7_Energy_Gap_ev	9.708
PM7_Global_Hardness_ev	4.854
PM7_Global_Softness_ev	0.20601565718994644
PM7_Chemical_Potential_ev	-8.157
PM7_Electronigativity_ev	8.157
PM7_Back_Donation_Energy_ev	-1.2135
PM7_Electrophilicity_ev	6.853795735475896
OPENEYE_Name	[(1~{S})-4-[(~{E})-1-aminobutylideneamino]-1-carboxy-butyl]ammonium
SMILES	C(=NCCCC(C(=O)O)[NH3+])(CCC)N
Canonical_SMILES	CCC/C(=NCCC[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/h10,13H,11H2/q+1
InChI_3D	1S/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/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:3,5,6,4,7,8,9,1,2,12,11,10,14,13/rA:34cCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/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;s12;s14;/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;3.75,4.7631,0;5.1651,3.2141,0;
Duplicates	DB03710_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03710_p0.sdf