CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104907_s0_p0 (5099)

Formula C₇H₁₆N₄

MW 156.23

InChIKey BDXJXNZKZVXYJA-CJOUANBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 2.4089

PSA 99.74

MR 48.3592

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.3961

PM7_Total_Energy_ev -1820.55365

PM7_Electronic_Energy_ev -9807.51265

PM7_Dipole_Debye 6.84612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev 1.287

PM7_COSMO_Area_square_ang 220.74

PM7_COSMO_Volue_cubic_ang 219.6

PM7_Electron_Affinity_ev -1.287

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 10.614

PM7_Global_Hardness_ev 5.307

PM7_Global_Softness_ev 0.1884303749764462

PM7_Chemical_Potential_ev -4.02

PM7_Electronigativity_ev 4.02

PM7_Back_Donation_Energy_ev -1.32675

PM7_Electrophilicity_ev 1.5225551158846806

OPENEYE_Name heptanediamidine

SMILES C(=N)(CCCCCC(=N)N)N

Canonical_SMILES NC(=N)CCCCCC(=N)N

InChI 1/C7H16N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)/f/h8,10H,9,11H2

InChI_3D 1S/C7H16N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)

AuxInfo 1/1/N:7,5,6,3,4,1,2,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:27nCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-5.1962,0;-.5,.866,0;-2.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.25,.433,0;-4.25,-5.6292,0;-.25,1.299,0;-1,.866,0;-2,-6.0622,0;-2.75,-6.4952,0;

Duplicates CHEMBL104907_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p0.sdf

Formula	C₇H₁₆N₄
MW	156.23
InChIKey	BDXJXNZKZVXYJA-CJOUANBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	2.4089
PSA	99.74
MR	48.3592
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.3961
PM7_Total_Energy_ev	-1820.55365
PM7_Electronic_Energy_ev	-9807.51265
PM7_Dipole_Debye	6.84612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	1.287
PM7_COSMO_Area_square_ang	220.74
PM7_COSMO_Volue_cubic_ang	219.6
PM7_Electron_Affinity_ev	-1.287
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	10.614
PM7_Global_Hardness_ev	5.307
PM7_Global_Softness_ev	0.1884303749764462
PM7_Chemical_Potential_ev	-4.02
PM7_Electronigativity_ev	4.02
PM7_Back_Donation_Energy_ev	-1.32675
PM7_Electrophilicity_ev	1.5225551158846806
OPENEYE_Name	heptanediamidine
SMILES	C(=N)(CCCCCC(=N)N)N
Canonical_SMILES	NC(=N)CCCCCC(=N)N
InChI	1/C7H16N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)/f/h8,10H,9,11H2
InChI_3D	1S/C7H16N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)
AuxInfo	1/1/N:7,5,6,3,4,1,2,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:27nCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-5.1962,0;-.5,.866,0;-2.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.25,.433,0;-4.25,-5.6292,0;-.25,1.299,0;-1,.866,0;-2,-6.0622,0;-2.75,-6.4952,0;
Duplicates	CHEMBL104907_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p0.sdf