CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02727_p7 (3003)

Formula C₅H₁₄N₃O

MW 132.19

InChIKey ULDDTFAPYWLDGF-YXCXONEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.3854

PSA 82.13

MR 37.0353

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.04111

PM7_Total_Energy_ev -1649.23324

PM7_Electronic_Energy_ev -8228.84099

PM7_Dipole_Debye 7.41935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.116

PM7_LUMO_Energy_ev -5.022

PM7_COSMO_Area_square_ang 185.64

PM7_COSMO_Volue_cubic_ang 179

PM7_Electron_Affinity_ev 5.022

PM7_Ionization_Energy_ev 14.116

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -9.569

PM7_Electronigativity_ev 9.569

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 10.068810314493073

OPENEYE_Name (~{E})-[amino-(hydroxyamino)methylene]-butyl-ammonium

SMILES C(=[NH+]CCCC)(N)NO

Canonical_SMILES CCCC/[NH]=C(/NO)N

InChI 1/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)/p+1/fC5H14N3O/h7-8H,6H2/q+1

InChI_3D 1S/C5H14N3O/c1-2-3-4-7-5(6)8-9/h7-9H,2-4,6H2,1H3/b7-5+

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:23nCCCCCN+NNOHHHHHHHHHHHHHH/rB:;s2;s3;s4;w1s5;s1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s6;/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;1.25,-.433,0;

Duplicates DB02727_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p7.sdf

Formula	C₅H₁₄N₃O
MW	132.19
InChIKey	ULDDTFAPYWLDGF-YXCXONEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.3854
PSA	82.13
MR	37.0353
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.04111
PM7_Total_Energy_ev	-1649.23324
PM7_Electronic_Energy_ev	-8228.84099
PM7_Dipole_Debye	7.41935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.116
PM7_LUMO_Energy_ev	-5.022
PM7_COSMO_Area_square_ang	185.64
PM7_COSMO_Volue_cubic_ang	179
PM7_Electron_Affinity_ev	5.022
PM7_Ionization_Energy_ev	14.116
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-9.569
PM7_Electronigativity_ev	9.569
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	10.068810314493073
OPENEYE_Name	(~{E})-[amino-(hydroxyamino)methylene]-butyl-ammonium
SMILES	C(=[NH+]CCCC)(N)NO
Canonical_SMILES	CCCC/[NH]=C(/NO)N
InChI	1/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)/p+1/fC5H14N3O/h7-8H,6H2/q+1
InChI_3D	1S/C5H14N3O/c1-2-3-4-7-5(6)8-9/h7-9H,2-4,6H2,1H3/b7-5+
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:23nCCCCCN+NNOHHHHHHHHHHHHHH/rB:;s2;s3;s4;w1s5;s1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s6;/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;1.25,-.433,0;
Duplicates	DB02727_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02727_p7.sdf