CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102740_s0_p7 (2862)

Formula C₆H₁₈N₆

MW 174.25

InChIKey HGMDNMBBCKDWTQ-HVRDVNEANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 6

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 -2.54

logP 1.543

PSA 128.14

MR 51.081

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.04024

PM7_Total_Energy_ev -2082.91099

PM7_Electronic_Energy_ev -11715.25806

PM7_Dipole_Debye 0.0053

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -16.778

PM7_LUMO_Energy_ev -6.24

PM7_COSMO_Area_square_ang 236.17

PM7_COSMO_Volue_cubic_ang 231.22

PM7_Electron_Affinity_ev 6.24

PM7_Ionization_Energy_ev 16.778

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -11.509

PM7_Electronigativity_ev 11.509

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 12.569470582653254

OPENEYE_Name [amino-[4-[[amino(azaniumylidene)methyl]amino]butylamino]methylene]ammonium

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

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

InChI 1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2/fC6H18N6/h11-12H,7-10H2/q+2

InChI_3D 1S/C6H18N6/c7-5(8)11-3-1-2-4-12-6(9)10/h11-12H,1-4,7-10H2

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCN+N+NNNNHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;d1;d2;s1;s2;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s7;s8;/rC:;3,5.1962,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;3.5,4.3301,0;-.5,-.866,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;1.25,.433,0;3.25,3.8971,0;-.25,-1.299,0;-1,-.866,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;1.25,-.433,0;4,4.3301,0;

Duplicates CHEMBL102740_s0_p7;CHEMBL1256017_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p7.sdf

Formula	C₆H₁₈N₆
MW	174.25
InChIKey	HGMDNMBBCKDWTQ-HVRDVNEANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	6
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	-2.54
logP	1.543
PSA	128.14
MR	51.081
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.04024
PM7_Total_Energy_ev	-2082.91099
PM7_Electronic_Energy_ev	-11715.25806
PM7_Dipole_Debye	0.0053
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-16.778
PM7_LUMO_Energy_ev	-6.24
PM7_COSMO_Area_square_ang	236.17
PM7_COSMO_Volue_cubic_ang	231.22
PM7_Electron_Affinity_ev	6.24
PM7_Ionization_Energy_ev	16.778
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-11.509
PM7_Electronigativity_ev	11.509
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	12.569470582653254
OPENEYE_Name	[amino-[4-[[amino(azaniumylidene)methyl]amino]butylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCNC(=[NH2])N
InChI	1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2/fC6H18N6/h11-12H,7-10H2/q+2
InChI_3D	1S/C6H18N6/c7-5(8)11-3-1-2-4-12-6(9)10/h11-12H,1-4,7-10H2
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCN+N+NNNNHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;d1;d2;s1;s2;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s7;s8;/rC:;3,5.1962,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;3.5,4.3301,0;-.5,-.866,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;1.25,.433,0;3.25,3.8971,0;-.25,-1.299,0;-1,-.866,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;1.25,-.433,0;4,4.3301,0;
Duplicates	CHEMBL102740_s0_p7;CHEMBL1256017_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p7.sdf