CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02727_p0 (3002)

Formula C₅H₁₃N₃O

MW 131.18

InChIKey ULDDTFAPYWLDGF-BTWXMGOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.1712

PSA 70.64

MR 36.0726

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.16011

PM7_Total_Energy_ev -1641.81408

PM7_Electronic_Energy_ev -8036.10159

PM7_Dipole_Debye 3.94045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 180.92

PM7_COSMO_Volue_cubic_ang 173.81

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -3.807

PM7_Electronigativity_ev 3.807

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 1.5401964930924548

OPENEYE_Name 2-butyl-1-hydroxy-guanidine

SMILES C(=NCCCC)(N)NO

Canonical_SMILES CCCC/N=C(/NO)N

InChI 1/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)/f/h8H,6H2

InChI_3D 1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:22nCCCCCNNNOHHHHHHHHHHHHH/rB:;s2;s3;s4;w1s5;s1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;/rC:;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;1.067,1.116,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB02727_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p0.sdf

Formula	C₅H₁₃N₃O
MW	131.18
InChIKey	ULDDTFAPYWLDGF-BTWXMGOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.1712
PSA	70.64
MR	36.0726
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.16011
PM7_Total_Energy_ev	-1641.81408
PM7_Electronic_Energy_ev	-8036.10159
PM7_Dipole_Debye	3.94045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	180.92
PM7_COSMO_Volue_cubic_ang	173.81
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-3.807
PM7_Electronigativity_ev	3.807
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	1.5401964930924548
OPENEYE_Name	2-butyl-1-hydroxy-guanidine
SMILES	C(=NCCCC)(N)NO
Canonical_SMILES	CCCC/N=C(/NO)N
InChI	1/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)/f/h8H,6H2
InChI_3D	1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:22nCCCCCNNNOHHHHHHHHHHHHH/rB:;s2;s3;s4;w1s5;s1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;/rC:;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;1.067,1.116,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB02727_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p0.sdf