CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105951_p0 (6219)

Formula C₇H₁₈N₄O

MW 174.25

InChIKey WQMCKPBCJWLQNU-IUIWLCSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 1.1162

PSA 99.65

MR 48.6552

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.23799

PM7_Total_Energy_ev -2142.34438

PM7_Electronic_Energy_ev -11774.47376

PM7_Dipole_Debye 5.42567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev 1.826

PM7_COSMO_Area_square_ang 239.91

PM7_COSMO_Volue_cubic_ang 230.3

PM7_Electron_Affinity_ev -1.826

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 10.667

PM7_Global_Hardness_ev 5.3335

PM7_Global_Softness_ev 0.18749414080809976

PM7_Chemical_Potential_ev -3.5075

PM7_Electronigativity_ev 3.5075

PM7_Back_Donation_Energy_ev -1.333375

PM7_Electrophilicity_ev 1.1533286069185338

OPENEYE_Name 2-[3-(3-aminopropoxy)propyl]guanidine

SMILES C(=NCCCOCCCN)(N)N

Canonical_SMILES NCCCOCCCN=C(N)N

InChI 1/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)/f/h9-10H2

InChI_3D 1S/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)

AuxInfo 1/1/N:3,2,5,4,7,6,1,11,9,10,8,12/E:(9,10)/F:m/E:m/rA:30nCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;d1s4;s1;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;2,1.7321,0;4,5.1962,0;1.5,.866,0;4.5,6.0622,0;2.5,2.5981,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;3,3.4641,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;3.567,5.4462,0;1.933,.616,0;1.067,1.116,0;4.067,6.3122,0;4.933,5.8122,0;2.067,2.8481,0;2.933,2.3481,0;3.933,4.0801,0;3.067,4.5801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.75,7.3612,0;5.5,6.9282,0;

Duplicates CHEMBL105951_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p0.sdf

Formula	C₇H₁₈N₄O
MW	174.25
InChIKey	WQMCKPBCJWLQNU-IUIWLCSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	1.1162
PSA	99.65
MR	48.6552
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.23799
PM7_Total_Energy_ev	-2142.34438
PM7_Electronic_Energy_ev	-11774.47376
PM7_Dipole_Debye	5.42567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	1.826
PM7_COSMO_Area_square_ang	239.91
PM7_COSMO_Volue_cubic_ang	230.3
PM7_Electron_Affinity_ev	-1.826
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	10.667
PM7_Global_Hardness_ev	5.3335
PM7_Global_Softness_ev	0.18749414080809976
PM7_Chemical_Potential_ev	-3.5075
PM7_Electronigativity_ev	3.5075
PM7_Back_Donation_Energy_ev	-1.333375
PM7_Electrophilicity_ev	1.1533286069185338
OPENEYE_Name	2-[3-(3-aminopropoxy)propyl]guanidine
SMILES	C(=NCCCOCCCN)(N)N
Canonical_SMILES	NCCCOCCCN=C(N)N
InChI	1/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)/f/h9-10H2
InChI_3D	1S/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)
AuxInfo	1/1/N:3,2,5,4,7,6,1,11,9,10,8,12/E:(9,10)/F:m/E:m/rA:30nCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;d1s4;s1;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;2,1.7321,0;4,5.1962,0;1.5,.866,0;4.5,6.0622,0;2.5,2.5981,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;3,3.4641,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;3.567,5.4462,0;1.933,.616,0;1.067,1.116,0;4.067,6.3122,0;4.933,5.8122,0;2.067,2.8481,0;2.933,2.3481,0;3.933,4.0801,0;3.067,4.5801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.75,7.3612,0;5.5,6.9282,0;
Duplicates	CHEMBL105951_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p0.sdf