CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02143_p7 (2406)

Formula C₄H₁₂N₃O

MW 118.16

InChIKey OITVEDMMUMUWTL-NAPROLRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

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 -1.15

logP 0.9937

PSA 82.13

MR 32.2283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.03455

PM7_Total_Energy_ev -1499.40112

PM7_Electronic_Energy_ev -7095.85131

PM7_Dipole_Debye 4.29351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.155

PM7_LUMO_Energy_ev -5.014

PM7_COSMO_Area_square_ang 163.45

PM7_COSMO_Volue_cubic_ang 156.02

PM7_Electron_Affinity_ev 5.014

PM7_Ionization_Energy_ev 14.155

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -9.5845

PM7_Electronigativity_ev 9.5845

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 10.049517585603326

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

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

Canonical_SMILES ON/C(=[NH]/C(C)C)/N

InChI 1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)/p+1/fC4H12N3O/h6-7H,5H2/q+1

InChI_3D 1S/C4H12N3O/c1-3(2)6-4(5)7-8/h3,6-8H,5H2,1-2H3/b6-4+

AuxInfo 1/1/N:2,3,4,1,6,5,7,8/E:(1,2)/F:m/E:m/rA:20nCCCCN+NNOHHHHHHHHHHHH/rB:;;s2s3;w1s4;s1;s1;s7;s2;s2;s2;s3;s3;s3;s4;s6;s6;s7;s8;s5;/rC:;2,-1.7321,0;2.366,-.366,0;1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2.433,-1.4821,0;1.567,-1.9821,0;2.25,-2.1651,0;2.116,.067,0;2.799,-.116,0;2.616,-.799,0;1.067,-1.116,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;1.25,.433,0;

Duplicates DB02143_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p7.sdf

Formula	C₄H₁₂N₃O
MW	118.16
InChIKey	OITVEDMMUMUWTL-NAPROLRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
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	-1.15
logP	0.9937
PSA	82.13
MR	32.2283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.03455
PM7_Total_Energy_ev	-1499.40112
PM7_Electronic_Energy_ev	-7095.85131
PM7_Dipole_Debye	4.29351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.155
PM7_LUMO_Energy_ev	-5.014
PM7_COSMO_Area_square_ang	163.45
PM7_COSMO_Volue_cubic_ang	156.02
PM7_Electron_Affinity_ev	5.014
PM7_Ionization_Energy_ev	14.155
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-9.5845
PM7_Electronigativity_ev	9.5845
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	10.049517585603326
OPENEYE_Name	(~{E})-[amino-(hydroxyamino)methylene]-isopropyl-ammonium
SMILES	C(=[NH+]C(C)C)(N)NO
Canonical_SMILES	ON/C(=[NH]/C(C)C)/N
InChI	1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)/p+1/fC4H12N3O/h6-7H,5H2/q+1
InChI_3D	1S/C4H12N3O/c1-3(2)6-4(5)7-8/h3,6-8H,5H2,1-2H3/b6-4+
AuxInfo	1/1/N:2,3,4,1,6,5,7,8/E:(1,2)/F:m/E:m/rA:20nCCCCN+NNOHHHHHHHHHHHH/rB:;;s2s3;w1s4;s1;s1;s7;s2;s2;s2;s3;s3;s3;s4;s6;s6;s7;s8;s5;/rC:;2,-1.7321,0;2.366,-.366,0;1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2.433,-1.4821,0;1.567,-1.9821,0;2.25,-2.1651,0;2.116,.067,0;2.799,-.116,0;2.616,-.799,0;1.067,-1.116,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;1.25,.433,0;
Duplicates	DB02143_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p7.sdf