CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180701_p0 (96488)

Formula C₆H₁₆N₄

MW 144.22

InChIKey CEZLGLLDSAKBNX-HBHMGDMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 1.0509

PSA 76.43

MR 42.8575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.82238

PM7_Total_Energy_ev -1697.44181

PM7_Electronic_Energy_ev -8994.3726

PM7_Dipole_Debye 4.8295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev 1.969

PM7_COSMO_Area_square_ang 207.68

PM7_COSMO_Volue_cubic_ang 200.26

PM7_Electron_Affinity_ev -1.969

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 10.501

PM7_Global_Hardness_ev 5.2505

PM7_Global_Softness_ev 0.19045805161413198

PM7_Chemical_Potential_ev -3.2815

PM7_Electronigativity_ev 3.2815

PM7_Back_Donation_Energy_ev -1.312625

PM7_Electrophilicity_ev 1.0254492191219884

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

SMILES C(=NC)(N)NCCCCN

Canonical_SMILES C/N=C(/NCCCCN)N

InChI 1/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)/f/h10H,8H2

InChI_3D 1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)

AuxInfo 1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:26nCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1s2;s1;s5;s1s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;/rC:;1.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;

Duplicates ChEBI180701_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p0.sdf

Formula	C₆H₁₆N₄
MW	144.22
InChIKey	CEZLGLLDSAKBNX-HBHMGDMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	1.0509
PSA	76.43
MR	42.8575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.82238
PM7_Total_Energy_ev	-1697.44181
PM7_Electronic_Energy_ev	-8994.3726
PM7_Dipole_Debye	4.8295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	1.969
PM7_COSMO_Area_square_ang	207.68
PM7_COSMO_Volue_cubic_ang	200.26
PM7_Electron_Affinity_ev	-1.969
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	10.501
PM7_Global_Hardness_ev	5.2505
PM7_Global_Softness_ev	0.19045805161413198
PM7_Chemical_Potential_ev	-3.2815
PM7_Electronigativity_ev	3.2815
PM7_Back_Donation_Energy_ev	-1.312625
PM7_Electrophilicity_ev	1.0254492191219884
OPENEYE_Name	1-(4-aminobutyl)-2-methyl-guanidine
SMILES	C(=NC)(N)NCCCCN
Canonical_SMILES	C/N=C(/NCCCCN)N
InChI	1/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)/f/h10H,8H2
InChI_3D	1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)
AuxInfo	1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:26nCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1s2;s1;s5;s1s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;/rC:;1.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;
Duplicates	ChEBI180701_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p0.sdf