CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101419_p0 (1497)

Formula C₉H₂₂N₄

MW 186.3

InChIKey XHTVDMDQVFYPOY-LLDOCCBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 2.66

PSA 90.42

MR 57.1842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.65928

PM7_Total_Energy_ev -2147.47552

PM7_Electronic_Energy_ev -12842.94382

PM7_Dipole_Debye 4.36603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev 1.924

PM7_COSMO_Area_square_ang 266.8

PM7_COSMO_Volue_cubic_ang 263.79

PM7_Electron_Affinity_ev -1.924

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -3.4005

PM7_Electronigativity_ev 3.4005

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 1.0858672410554981

OPENEYE_Name 2-(8-aminooctyl)guanidine

SMILES C(=NCCCCCCCCN)(N)N

Canonical_SMILES NCCCCCCCCN=C(N)N

InChI 1/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)/f/h11-12H2

InChI_3D 1S/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)

AuxInfo 1/1/N:3,2,5,4,7,6,9,8,1,13,11,12,10/E:(11,12)/F:m/E:m/rA:35nCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;d1s8;s1;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;/rC:;3,3.4641,0;3.5,4.3301,0;2.5,2.5981,0;4,5.1962,0;2,1.7321,0;4.5,6.0622,0;1.5,.866,0;5,6.9282,0;1,0,0;-.5,-.866,0;-.5,.866,0;5.5,7.7942,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;2.933,2.3481,0;2.067,2.8481,0;4.433,4.9462,0;3.567,5.4462,0;2.433,1.4821,0;1.567,1.9821,0;4.933,5.8122,0;4.067,6.3122,0;1.933,.616,0;1.067,1.116,0;5.433,6.6782,0;4.567,7.1782,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;6,7.7942,0;5.25,8.2272,0;

Duplicates CHEMBL101419_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p0.sdf

Formula	C₉H₂₂N₄
MW	186.3
InChIKey	XHTVDMDQVFYPOY-LLDOCCBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	2.66
PSA	90.42
MR	57.1842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.65928
PM7_Total_Energy_ev	-2147.47552
PM7_Electronic_Energy_ev	-12842.94382
PM7_Dipole_Debye	4.36603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	1.924
PM7_COSMO_Area_square_ang	266.8
PM7_COSMO_Volue_cubic_ang	263.79
PM7_Electron_Affinity_ev	-1.924
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-3.4005
PM7_Electronigativity_ev	3.4005
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	1.0858672410554981
OPENEYE_Name	2-(8-aminooctyl)guanidine
SMILES	C(=NCCCCCCCCN)(N)N
Canonical_SMILES	NCCCCCCCCN=C(N)N
InChI	1/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)/f/h11-12H2
InChI_3D	1S/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)
AuxInfo	1/1/N:3,2,5,4,7,6,9,8,1,13,11,12,10/E:(11,12)/F:m/E:m/rA:35nCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;d1s8;s1;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;/rC:;3,3.4641,0;3.5,4.3301,0;2.5,2.5981,0;4,5.1962,0;2,1.7321,0;4.5,6.0622,0;1.5,.866,0;5,6.9282,0;1,0,0;-.5,-.866,0;-.5,.866,0;5.5,7.7942,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;2.933,2.3481,0;2.067,2.8481,0;4.433,4.9462,0;3.567,5.4462,0;2.433,1.4821,0;1.567,1.9821,0;4.933,5.8122,0;4.067,6.3122,0;1.933,.616,0;1.067,1.116,0;5.433,6.6782,0;4.567,7.1782,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;6,7.7942,0;5.25,8.2272,0;
Duplicates	CHEMBL101419_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p0.sdf