CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02143_p0 (2405)

Formula C₄H₁₁N₃O

MW 117.15

InChIKey OITVEDMMUMUWTL-PTAWIYCUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

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 -1.15

logP 0.7795

PSA 70.64

MR 31.2656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.70579

PM7_Total_Energy_ev -1492.00008

PM7_Electronic_Energy_ev -6921.36168

PM7_Dipole_Debye 3.85514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev 0.939

PM7_COSMO_Area_square_ang 159.07

PM7_COSMO_Volue_cubic_ang 151.61

PM7_Electron_Affinity_ev -0.939

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -3.803

PM7_Electronigativity_ev 3.803

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 1.52496931674399

OPENEYE_Name 1-hydroxy-2-isopropyl-guanidine

SMILES C(=NC(C)C)(N)NO

Canonical_SMILES ON/C(=N/C(C)C)/N

InChI 1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)/f/h7H,5H2

InChI_3D 1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)

AuxInfo 1/1/N:2,3,4,1,6,5,7,8/E:(1,2)/F:m/E:m/rA:19nCCCCNNNOHHHHHHHHHHH/rB:;;s2s3;w1s4;s1;s1;s7;s2;s2;s2;s3;s3;s3;s4;s6;s6;s7;s8;/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;

Duplicates DB02143_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p0.sdf

Formula	C₄H₁₁N₃O
MW	117.15
InChIKey	OITVEDMMUMUWTL-PTAWIYCUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
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	-1.15
logP	0.7795
PSA	70.64
MR	31.2656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.70579
PM7_Total_Energy_ev	-1492.00008
PM7_Electronic_Energy_ev	-6921.36168
PM7_Dipole_Debye	3.85514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	0.939
PM7_COSMO_Area_square_ang	159.07
PM7_COSMO_Volue_cubic_ang	151.61
PM7_Electron_Affinity_ev	-0.939
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-3.803
PM7_Electronigativity_ev	3.803
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	1.52496931674399
OPENEYE_Name	1-hydroxy-2-isopropyl-guanidine
SMILES	C(=NC(C)C)(N)NO
Canonical_SMILES	ON/C(=N/C(C)C)/N
InChI	1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)/f/h7H,5H2
InChI_3D	1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)
AuxInfo	1/1/N:2,3,4,1,6,5,7,8/E:(1,2)/F:m/E:m/rA:19nCCCCNNNOHHHHHHHHHHH/rB:;;s2s3;w1s4;s1;s1;s7;s2;s2;s2;s3;s3;s3;s4;s6;s6;s7;s8;/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;
Duplicates	DB02143_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02143_p0.sdf