CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111683_p0 (12753)

Formula C₅H₁₄N₄O

MW 146.19

InChIKey GLTGOCYGCSNCCU-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP 0.8103

PSA 96.66

MR 38.78

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.4676

PM7_Total_Energy_ev -1841.3862

PM7_Electronic_Energy_ev -9268.51581

PM7_Dipole_Debye 2.74484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 196.57

PM7_COSMO_Volue_cubic_ang 188.93

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 1.9313230313067635

OPENEYE_Name 2-(4-aminobutyl)-1-hydroxy-guanidine

SMILES C(=NCCCCN)(N)NO

Canonical_SMILES N/C(=N/CCCCN)/NO

InChI 1/C5H14N4O/c6-3-1-2-4-8-5(7)9-10/h10H,1-4,6H2,(H3,7,8,9)/f/h9H,7H2

InChI_3D 1S/C5H14N4O/c6-3-1-2-4-8-5(7)9-10/h10H,1-4,6H2,(H3,7,8,9)

AuxInfo 1/1/N:3,2,5,4,1,8,7,6,9,10/F:m/rA:24nCCCCCNNNNOHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;/rC:;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,-.866,0;3.5,4.3301,0;-.5,.866,0;0,1.7321,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;3.433,3.2141,0;2.567,3.7141,0;-.25,-1.299,0;-1,-.866,0;4,4.3301,0;3.25,4.7631,0;-1,.866,0;-.25,2.1651,0;

Duplicates CHEMBL111683_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p0.sdf

Formula	C₅H₁₄N₄O
MW	146.19
InChIKey	GLTGOCYGCSNCCU-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	0.8103
PSA	96.66
MR	38.78
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.4676
PM7_Total_Energy_ev	-1841.3862
PM7_Electronic_Energy_ev	-9268.51581
PM7_Dipole_Debye	2.74484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	196.57
PM7_COSMO_Volue_cubic_ang	188.93
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	1.9313230313067635
OPENEYE_Name	2-(4-aminobutyl)-1-hydroxy-guanidine
SMILES	C(=NCCCCN)(N)NO
Canonical_SMILES	N/C(=N/CCCCN)/NO
InChI	1/C5H14N4O/c6-3-1-2-4-8-5(7)9-10/h10H,1-4,6H2,(H3,7,8,9)/f/h9H,7H2
InChI_3D	1S/C5H14N4O/c6-3-1-2-4-8-5(7)9-10/h10H,1-4,6H2,(H3,7,8,9)
AuxInfo	1/1/N:3,2,5,4,1,8,7,6,9,10/F:m/rA:24nCCCCCNNNNOHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;/rC:;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,-.866,0;3.5,4.3301,0;-.5,.866,0;0,1.7321,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;3.433,3.2141,0;2.567,3.7141,0;-.25,-1.299,0;-1,-.866,0;4,4.3301,0;3.25,4.7631,0;-1,.866,0;-.25,2.1651,0;
Duplicates	CHEMBL111683_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111683_p0.sdf