CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101996_s0_p7 (2148)

Formula C₇H₂₀N₆

MW 188.28

InChIKey FIHKQNOFFQZHRM-LPHDDWEDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.05

logP 1.9331

PSA 128.14

MR 55.888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 333.72166

PM7_Total_Energy_ev -2233.14591

PM7_Electronic_Energy_ev -13026.60324

PM7_Dipole_Debye 0.09209

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -16.492

PM7_LUMO_Energy_ev -5.984

PM7_COSMO_Area_square_ang 256.15

PM7_COSMO_Volue_cubic_ang 253.4

PM7_Electron_Affinity_ev 5.984

PM7_Ionization_Energy_ev 16.492

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -11.238

PM7_Electronigativity_ev 11.238

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 12.018713741910926

OPENEYE_Name [amino-[5-[[amino(azaniumylidene)methyl]amino]pentylamino]methylene]ammonium

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

Canonical_SMILES NC(=[NH2])NCCCCCNC(=[NH2])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)/p+2/fC7H20N6/h12-13H,8-11H2/q+2

InChI_3D 1S/C7H20N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h12-13H,1-5,8-11H2

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:m/rA:33nCCCCCCCN+N+NNNNHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;d1;d2;s1;s2;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;s8;s9;/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;2.5,7.7942,0;-.5,-.866,0;1,6.9282,0;-.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;3,7.7942,0;-.25,-1.299,0;-1,-.866,0;.75,7.3612,0;.75,6.4952,0;-1,.866,0;3,6.0622,0;1.25,-.433,0;2.25,8.2272,0;

Duplicates CHEMBL101996_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p7.sdf

Formula	C₇H₂₀N₆
MW	188.28
InChIKey	FIHKQNOFFQZHRM-LPHDDWEDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.05
logP	1.9331
PSA	128.14
MR	55.888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	333.72166
PM7_Total_Energy_ev	-2233.14591
PM7_Electronic_Energy_ev	-13026.60324
PM7_Dipole_Debye	0.09209
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-16.492
PM7_LUMO_Energy_ev	-5.984
PM7_COSMO_Area_square_ang	256.15
PM7_COSMO_Volue_cubic_ang	253.4
PM7_Electron_Affinity_ev	5.984
PM7_Ionization_Energy_ev	16.492
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-11.238
PM7_Electronigativity_ev	11.238
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	12.018713741910926
OPENEYE_Name	[amino-[5-[[amino(azaniumylidene)methyl]amino]pentylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCCNC(=[NH2])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)/p+2/fC7H20N6/h12-13H,8-11H2/q+2
InChI_3D	1S/C7H20N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h12-13H,1-5,8-11H2
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:m/rA:33nCCCCCCCN+N+NNNNHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;d1;d2;s1;s2;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;s8;s9;/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;2.5,7.7942,0;-.5,-.866,0;1,6.9282,0;-.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;3,7.7942,0;-.25,-1.299,0;-1,-.866,0;.75,7.3612,0;.75,6.4952,0;-1,.866,0;3,6.0622,0;1.25,-.433,0;2.25,8.2272,0;
Duplicates	CHEMBL101996_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101996_s0_p7.sdf