CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105647_s0_p7 (5855)

Formula C₈H₂₂N₆O

MW 218.3

InChIKey BAJPVZCGJJFQBD-IPZZVQNINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -2.8

logP 1.5596

PSA 137.37

MR 61.78

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.06429

PM7_Total_Energy_ev -2678.11547

PM7_Electronic_Energy_ev -16014.20676

PM7_Dipole_Debye 0.3935

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -15.107

PM7_LUMO_Energy_ev -5.688

PM7_COSMO_Area_square_ang 289.35

PM7_COSMO_Volue_cubic_ang 286.41

PM7_Electron_Affinity_ev 5.688

PM7_Ionization_Energy_ev 15.107

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -10.3975

PM7_Electronigativity_ev 10.3975

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 11.477652218919205

OPENEYE_Name [amino-[3-[3-[[amino(azaniumylidene)methyl]amino]propoxy]propylamino]methylene]ammonium

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

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

InChI 1/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)/p+2/fC8H22N6O/h13-14H,9-12H2/q+2

InChI_3D 1S/C8H22N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h13-14H,1-6,9-12H2

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:37nCCCCCCCCN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;d1;d2;s1;s2;s1s5;s2s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s9;s10;/rC:;3,8.6603,0;.5,2.5981,0;2.5,6.0622,0;0,1.7321,0;3,6.9282,0;1,3.4641,0;2,5.1962,0;1,0,0;2,8.6603,0;-.5,-.866,0;3.5,9.5263,0;-.5,.866,0;3.5,7.7942,0;1.5,4.3301,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;.433,1.4821,0;-.433,1.9821,0;2.567,7.1782,0;3.433,6.6782,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.25,.433,0;1.75,8.2272,0;-.25,-1.299,0;-1,-.866,0;3.25,9.9593,0;4,9.5263,0;-1,.866,0;4,7.7942,0;1.25,-.433,0;1.75,9.0933,0;

Duplicates CHEMBL105647_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p7.sdf

Formula	C₈H₂₂N₆O
MW	218.3
InChIKey	BAJPVZCGJJFQBD-IPZZVQNINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-2.8
logP	1.5596
PSA	137.37
MR	61.78
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.06429
PM7_Total_Energy_ev	-2678.11547
PM7_Electronic_Energy_ev	-16014.20676
PM7_Dipole_Debye	0.3935
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-15.107
PM7_LUMO_Energy_ev	-5.688
PM7_COSMO_Area_square_ang	289.35
PM7_COSMO_Volue_cubic_ang	286.41
PM7_Electron_Affinity_ev	5.688
PM7_Ionization_Energy_ev	15.107
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-10.3975
PM7_Electronigativity_ev	10.3975
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	11.477652218919205
OPENEYE_Name	[amino-[3-[3-[[amino(azaniumylidene)methyl]amino]propoxy]propylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCOCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCOCCCNC(=[NH2])N
InChI	1/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)/p+2/fC8H22N6O/h13-14H,9-12H2/q+2
InChI_3D	1S/C8H22N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h13-14H,1-6,9-12H2
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:37nCCCCCCCCN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;d1;d2;s1;s2;s1s5;s2s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s9;s10;/rC:;3,8.6603,0;.5,2.5981,0;2.5,6.0622,0;0,1.7321,0;3,6.9282,0;1,3.4641,0;2,5.1962,0;1,0,0;2,8.6603,0;-.5,-.866,0;3.5,9.5263,0;-.5,.866,0;3.5,7.7942,0;1.5,4.3301,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;.433,1.4821,0;-.433,1.9821,0;2.567,7.1782,0;3.433,6.6782,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.25,.433,0;1.75,8.2272,0;-.25,-1.299,0;-1,-.866,0;3.25,9.9593,0;4,9.5263,0;-1,.866,0;4,7.7942,0;1.25,-.433,0;1.75,9.0933,0;
Duplicates	CHEMBL105647_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p7.sdf