CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104907_s0_p7 (5100)

Formula C₇H₁₈N₄

MW 158.25

InChIKey BDXJXNZKZVXYJA-MRMDGPIZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 2.8373

PSA 104.08

MR 50.2846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 329.02356

PM7_Total_Energy_ev -1833.55694

PM7_Electronic_Energy_ev -10292.6143

PM7_Dipole_Debye 2.18115

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -17.67

PM7_LUMO_Energy_ev -6.963

PM7_COSMO_Area_square_ang 225.45

PM7_COSMO_Volue_cubic_ang 223.33

PM7_Electron_Affinity_ev 6.963

PM7_Ionization_Energy_ev 17.67

PM7_Energy_Gap_ev 10.707

PM7_Global_Hardness_ev 5.3535

PM7_Global_Softness_ev 0.18679368637340057

PM7_Chemical_Potential_ev -12.3165

PM7_Electronigativity_ev 12.3165

PM7_Back_Donation_Energy_ev -1.338375

PM7_Electrophilicity_ev 14.167943611655925

OPENEYE_Name (1,7-diamino-7-azaniumylidene-heptylidene)ammonium

SMILES C(=[NH2+])(CCCCCC(=[NH2+])N)N

Canonical_SMILES NC(=[NH2])CCCCCC(=[NH2])N

InChI 1/C7H16N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)/p+2/fC7H18N4/h8-11H2/q+2

InChI_3D 1S/C7H18N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5,8-11H2

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:m/rA:29nCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s8;s9;/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;1.25,-.433,0;-4.25,-4.7631,0;

Duplicates CHEMBL104907_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p7.sdf

Formula	C₇H₁₈N₄
MW	158.25
InChIKey	BDXJXNZKZVXYJA-MRMDGPIZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	2.8373
PSA	104.08
MR	50.2846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	329.02356
PM7_Total_Energy_ev	-1833.55694
PM7_Electronic_Energy_ev	-10292.6143
PM7_Dipole_Debye	2.18115
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-17.67
PM7_LUMO_Energy_ev	-6.963
PM7_COSMO_Area_square_ang	225.45
PM7_COSMO_Volue_cubic_ang	223.33
PM7_Electron_Affinity_ev	6.963
PM7_Ionization_Energy_ev	17.67
PM7_Energy_Gap_ev	10.707
PM7_Global_Hardness_ev	5.3535
PM7_Global_Softness_ev	0.18679368637340057
PM7_Chemical_Potential_ev	-12.3165
PM7_Electronigativity_ev	12.3165
PM7_Back_Donation_Energy_ev	-1.338375
PM7_Electrophilicity_ev	14.167943611655925
OPENEYE_Name	(1,7-diamino-7-azaniumylidene-heptylidene)ammonium
SMILES	C(=[NH2+])(CCCCCC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])CCCCCC(=[NH2])N
InChI	1/C7H16N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)/p+2/fC7H18N4/h8-11H2/q+2
InChI_3D	1S/C7H18N4/c8-6(9)4-2-1-3-5-7(10)11/h1-5,8-11H2
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:m/rA:29nCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s8;s9;/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;1.25,-.433,0;-4.25,-4.7631,0;
Duplicates	CHEMBL104907_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104907_s0_p7.sdf