CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101996_s0_p0 (2147)

Formula C₇H₁₈N₆

MW 186.26

InChIKey FIHKQNOFFQZHRM-YGUCYUMRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.05

logP 1.5047

PSA 123.8

MR 53.9626

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.68693

PM7_Total_Energy_ev -2219.07145

PM7_Electronic_Energy_ev -12610.25406

PM7_Dipole_Debye 3.14549

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev 1.664

PM7_COSMO_Area_square_ang 249.65

PM7_COSMO_Volue_cubic_ang 247.73

PM7_Electron_Affinity_ev -1.664

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 10.699

PM7_Global_Hardness_ev 5.3495

PM7_Global_Softness_ev 0.1869333582577811

PM7_Chemical_Potential_ev -3.6855

PM7_Electronigativity_ev 3.6855

PM7_Back_Donation_Energy_ev -1.337375

PM7_Electrophilicity_ev 1.2695495139732684

OPENEYE_Name 1-(5-guanidinopentyl)guanidine

SMILES C(=N)(N)NCCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCCNC(=N)N

InChI 1/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)/f/h8,10,12-13H,9,11H2

InChI_3D 1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,10,9,11,12,13/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,10)(9,11)(12,13)/rA:31nCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;w1;w2;s1;s2;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;/rC:;2,6.9282,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;1,0,0;1,6.9282,0;-.5,-.866,0;2.5,7.7942,0;-.5,.866,0;2.5,6.0622,0;.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;1.567,5.4462,0;2.433,4.9462,0;1.25,.433,0;.75,6.4952,0;-.25,-1.299,0;-1,-.866,0;2.25,8.2272,0;3,7.7942,0;-1,.866,0;3,6.0622,0;

Duplicates CHEMBL101996_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p0.sdf

Formula	C₇H₁₈N₆
MW	186.26
InChIKey	FIHKQNOFFQZHRM-YGUCYUMRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.05
logP	1.5047
PSA	123.8
MR	53.9626
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.68693
PM7_Total_Energy_ev	-2219.07145
PM7_Electronic_Energy_ev	-12610.25406
PM7_Dipole_Debye	3.14549
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	1.664
PM7_COSMO_Area_square_ang	249.65
PM7_COSMO_Volue_cubic_ang	247.73
PM7_Electron_Affinity_ev	-1.664
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	10.699
PM7_Global_Hardness_ev	5.3495
PM7_Global_Softness_ev	0.1869333582577811
PM7_Chemical_Potential_ev	-3.6855
PM7_Electronigativity_ev	3.6855
PM7_Back_Donation_Energy_ev	-1.337375
PM7_Electrophilicity_ev	1.2695495139732684
OPENEYE_Name	1-(5-guanidinopentyl)guanidine
SMILES	C(=N)(N)NCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCNC(=N)N
InChI	1/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)/f/h8,10,12-13H,9,11H2
InChI_3D	1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,10,9,11,12,13/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,10)(9,11)(12,13)/rA:31nCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;w1;w2;s1;s2;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;/rC:;2,6.9282,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;1,0,0;1,6.9282,0;-.5,-.866,0;2.5,7.7942,0;-.5,.866,0;2.5,6.0622,0;.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;1.567,5.4462,0;2.433,4.9462,0;1.25,.433,0;.75,6.4952,0;-.25,-1.299,0;-1,-.866,0;2.25,8.2272,0;3,7.7942,0;-1,.866,0;3,6.0622,0;
Duplicates	CHEMBL101996_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p0.sdf