CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03637 (3917)

Formula C₄H₁₂N₃O

MW 118.16

InChIKey JDXXTKLHHZMVIO-FRGIGCIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP 0.257

PSA 96.12

MR 32.5663

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.88716

PM7_Total_Energy_ev -1500.94447

PM7_Electronic_Energy_ev -6818.68691

PM7_Dipole_Debye 9.05354

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.508

PM7_LUMO_Energy_ev -4.396

PM7_COSMO_Area_square_ang 166.77

PM7_COSMO_Volue_cubic_ang 155.23

PM7_Electron_Affinity_ev 4.396

PM7_Ionization_Energy_ev 13.508

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -8.952

PM7_Electronigativity_ev 8.952

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 8.794809482001757

OPENEYE_Name diaminomethylene(3-hydroxypropyl)ammonium

SMILES C(=[NH+]CCCO)(N)N

Canonical_SMILES OCCC[NH]=C(N)N

InChI 1/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1/fC4H12N3O/h7H,5-6H2/q+1

InChI_3D 1S/C4H12N3O/c5-4(6)7-2-1-3-8/h7-8H,1-3,5-6H2

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(5,6)/F:m/E:m/rA:20nCCCCNNN+OHHHHHHHHHHHH/rB:;s2;s2;s1;s1;d1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;2,1.7321,0;1.5,.866,0;2.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;3,3.4641,0;1.567,1.9821,0;2.433,1.4821,0;1.933,.616,0;1.067,1.116,0;2.067,2.8481,0;2.933,2.3481,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;2.75,3.8971,0;

Duplicates DB03637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03637.sdf

Formula	C₄H₁₂N₃O
MW	118.16
InChIKey	JDXXTKLHHZMVIO-FRGIGCIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	0.257
PSA	96.12
MR	32.5663
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.88716
PM7_Total_Energy_ev	-1500.94447
PM7_Electronic_Energy_ev	-6818.68691
PM7_Dipole_Debye	9.05354
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.508
PM7_LUMO_Energy_ev	-4.396
PM7_COSMO_Area_square_ang	166.77
PM7_COSMO_Volue_cubic_ang	155.23
PM7_Electron_Affinity_ev	4.396
PM7_Ionization_Energy_ev	13.508
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-8.952
PM7_Electronigativity_ev	8.952
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	8.794809482001757
OPENEYE_Name	diaminomethylene(3-hydroxypropyl)ammonium
SMILES	C(=[NH+]CCCO)(N)N
Canonical_SMILES	OCCC[NH]=C(N)N
InChI	1/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1/fC4H12N3O/h7H,5-6H2/q+1
InChI_3D	1S/C4H12N3O/c5-4(6)7-2-1-3-8/h7-8H,1-3,5-6H2
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(5,6)/F:m/E:m/rA:20nCCCCNNN+OHHHHHHHHHHHH/rB:;s2;s2;s1;s1;d1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;2,1.7321,0;1.5,.866,0;2.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;3,3.4641,0;1.567,1.9821,0;2.433,1.4821,0;1.933,.616,0;1.067,1.116,0;2.067,2.8481,0;2.933,2.3481,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;2.75,3.8971,0;
Duplicates	DB03637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03637.sdf