CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102323_p7 (2475)

Formula C₁₀H₂₆N₄

MW 202.34

InChIKey AJYARMNKTAKAGT-IMQSOHDZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.4084

PSA 92.5

MR 64.3059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.74811

PM7_Total_Energy_ev -2310.66764

PM7_Electronic_Energy_ev -14736.96956

PM7_Dipole_Debye 2.22439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.219

PM7_LUMO_Energy_ev -5.776

PM7_COSMO_Area_square_ang 293.56

PM7_COSMO_Volue_cubic_ang 294.48

PM7_Electron_Affinity_ev 5.776

PM7_Ionization_Energy_ev 16.219

PM7_Energy_Gap_ev 10.443

PM7_Global_Hardness_ev 5.2215

PM7_Global_Softness_ev 0.19151584793641674

PM7_Chemical_Potential_ev -10.9975

PM7_Electronigativity_ev 10.9975

PM7_Back_Donation_Energy_ev -1.305375

PM7_Electrophilicity_ev 11.581442712821985

OPENEYE_Name diaminomethylene-[7-(ethylammonio)heptyl]ammonium

SMILES C(=[NH+]CCCCCCC[NH2+]CC)(N)N

Canonical_SMILES CC[NH2+]CCCCCCC[NH]=C(N)N

InChI 1/C10H24N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13H,2-9H2,1H3,(H4,11,12,14)/p+2/fC10H26N4/h13-14H,11-12H2/q+2

InChI_3D 1S/C10H25N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13-14H,2-9,11-12H2,1H3/p+1

AuxInfo 1/1/N:2,9,3,5,4,7,6,10,8,1,12,13,14,11/E:(11,12)/F:m/E:m/rA:40nCCCCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2;s7;d1s8;s1;s1;s9s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s11;s14;/rC:;6,8.6603,0;3,3.4641,0;2.5,2.5981,0;3.5,4.3301,0;2,1.7321,0;4,5.1962,0;1.5,.866,0;5.5,7.7942,0;4.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;6.433,8.4103,0;5.567,8.9103,0;6.25,9.0933,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;3.933,4.0801,0;3.067,4.5801,0;2.433,1.4821,0;1.567,1.9821,0;4.433,4.9462,0;3.567,5.4462,0;1.933,.616,0;1.067,1.116,0;5.067,8.0442,0;5.933,7.5442,0;4.933,5.8122,0;4.067,6.3122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.567,7.1782,0;1.25,-.433,0;5.433,6.6782,0;

Duplicates CHEMBL102323_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p7.sdf

Formula	C₁₀H₂₆N₄
MW	202.34
InChIKey	AJYARMNKTAKAGT-IMQSOHDZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.4084
PSA	92.5
MR	64.3059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.74811
PM7_Total_Energy_ev	-2310.66764
PM7_Electronic_Energy_ev	-14736.96956
PM7_Dipole_Debye	2.22439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.219
PM7_LUMO_Energy_ev	-5.776
PM7_COSMO_Area_square_ang	293.56
PM7_COSMO_Volue_cubic_ang	294.48
PM7_Electron_Affinity_ev	5.776
PM7_Ionization_Energy_ev	16.219
PM7_Energy_Gap_ev	10.443
PM7_Global_Hardness_ev	5.2215
PM7_Global_Softness_ev	0.19151584793641674
PM7_Chemical_Potential_ev	-10.9975
PM7_Electronigativity_ev	10.9975
PM7_Back_Donation_Energy_ev	-1.305375
PM7_Electrophilicity_ev	11.581442712821985
OPENEYE_Name	diaminomethylene-[7-(ethylammonio)heptyl]ammonium
SMILES	C(=[NH+]CCCCCCC[NH2+]CC)(N)N
Canonical_SMILES	CC[NH2+]CCCCCCC[NH]=C(N)N
InChI	1/C10H24N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13H,2-9H2,1H3,(H4,11,12,14)/p+2/fC10H26N4/h13-14H,11-12H2/q+2
InChI_3D	1S/C10H25N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13-14H,2-9,11-12H2,1H3/p+1
AuxInfo	1/1/N:2,9,3,5,4,7,6,10,8,1,12,13,14,11/E:(11,12)/F:m/E:m/rA:40nCCCCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2;s7;d1s8;s1;s1;s9s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s11;s14;/rC:;6,8.6603,0;3,3.4641,0;2.5,2.5981,0;3.5,4.3301,0;2,1.7321,0;4,5.1962,0;1.5,.866,0;5.5,7.7942,0;4.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;6.433,8.4103,0;5.567,8.9103,0;6.25,9.0933,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;3.933,4.0801,0;3.067,4.5801,0;2.433,1.4821,0;1.567,1.9821,0;4.433,4.9462,0;3.567,5.4462,0;1.933,.616,0;1.067,1.116,0;5.067,8.0442,0;5.933,7.5442,0;4.933,5.8122,0;4.067,6.3122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.567,7.1782,0;1.25,-.433,0;5.433,6.6782,0;
Duplicates	CHEMBL102323_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p7.sdf