CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108555_p0_t0 (9164)

Formula C₄H₁₂N₄O

MW 132.17

InChIKey HYBLXYGPQAIGPY-KOOMONESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP 0.4202

PSA 96.66

MR 33.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.77357

PM7_Total_Energy_ev -1691.9273

PM7_Electronic_Energy_ev -8033.50737

PM7_Dipole_Debye 2.61263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev 1.421

PM7_COSMO_Area_square_ang 178.21

PM7_COSMO_Volue_cubic_ang 169.11

PM7_Electron_Affinity_ev -1.421

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 9.924

PM7_Global_Hardness_ev 4.962

PM7_Global_Softness_ev 0.2015316404675534

PM7_Chemical_Potential_ev -3.541

PM7_Electronigativity_ev 3.541

PM7_Back_Donation_Energy_ev -1.2405

PM7_Electrophilicity_ev 1.2634704756146715

OPENEYE_Name 1-(3-aminopropyl)-2-hydroxy-guanidine

SMILES C(=NO)(N)NCCCN

Canonical_SMILES N/C(=NO)/NCCCN

InChI 1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/f/h7H,6H2

InChI_3D 1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)

AuxInfo 1/1/N:2,3,4,1,7,6,8,5,9/F:m/rA:21nCCCCNNNNOHHHHHHHHHHHH/rB:;s2;s2;w1;s1;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s9;/rC:;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1,0,0;-.5,-.866,0;1.5,4.3301,0;-.5,.866,0;1.5,.866,0;.067,2.8481,0;.933,2.3481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;2,.866,0;

Duplicates CHEMBL108555_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t0.sdf

Formula	C₄H₁₂N₄O
MW	132.17
InChIKey	HYBLXYGPQAIGPY-KOOMONESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	0.4202
PSA	96.66
MR	33.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.77357
PM7_Total_Energy_ev	-1691.9273
PM7_Electronic_Energy_ev	-8033.50737
PM7_Dipole_Debye	2.61263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	1.421
PM7_COSMO_Area_square_ang	178.21
PM7_COSMO_Volue_cubic_ang	169.11
PM7_Electron_Affinity_ev	-1.421
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	9.924
PM7_Global_Hardness_ev	4.962
PM7_Global_Softness_ev	0.2015316404675534
PM7_Chemical_Potential_ev	-3.541
PM7_Electronigativity_ev	3.541
PM7_Back_Donation_Energy_ev	-1.2405
PM7_Electrophilicity_ev	1.2634704756146715
OPENEYE_Name	1-(3-aminopropyl)-2-hydroxy-guanidine
SMILES	C(=NO)(N)NCCCN
Canonical_SMILES	N/C(=NO)/NCCCN
InChI	1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/f/h7H,6H2
InChI_3D	1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)
AuxInfo	1/1/N:2,3,4,1,7,6,8,5,9/F:m/rA:21nCCCCNNNNOHHHHHHHHHHHH/rB:;s2;s2;w1;s1;s3;s1s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s9;/rC:;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1,0,0;-.5,-.866,0;1.5,4.3301,0;-.5,.866,0;1.5,.866,0;.067,2.8481,0;.933,2.3481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;2,.866,0;
Duplicates	CHEMBL108555_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108555_p0_t0.sdf