CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103613_p7 (3723)

Formula C₉H₂₆N₅

MW 204.34

InChIKey UWMSMUFMGYNQGW-PTHOUOICNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -0.7597

PSA 120.14

MR 63.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 568.44118

PM7_Total_Energy_ev -2362.53567

PM7_Electronic_Energy_ev -14985.00043

PM7_Dipole_Debye 17.07608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.352

PM7_LUMO_Energy_ev -8.706

PM7_COSMO_Area_square_ang 293.58

PM7_COSMO_Volue_cubic_ang 291.85

PM7_Electron_Affinity_ev 8.706

PM7_Ionization_Energy_ev 18.352

PM7_Energy_Gap_ev 9.646

PM7_Global_Hardness_ev 4.823

PM7_Global_Softness_ev 0.2073398299813394

PM7_Chemical_Potential_ev -13.529

PM7_Electronigativity_ev 13.529

PM7_Back_Donation_Energy_ev -1.20575

PM7_Electrophilicity_ev 18.975102736885756

OPENEYE_Name 4-azaniumylbutyl-[4-(diaminomethyleneammonio)butyl]ammonium

SMILES C(=[NH+]CCCC[NH2+]CCCC[NH3+])(N)N

Canonical_SMILES [NH3+]CCCC[NH2+]CCCC[NH]=C(N)N

InChI 1/C9H23N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13H,1-8,10H2,(H4,11,12,14)/p+3/fC9H26N5/h10,13-14H,11-12H2/q+3

InChI_3D 1S/C9H24N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13-14H,1-8,10-12H2/p+2

AuxInfo 1/1/N:4,5,3,2,7,9,8,6,1,13,11,12,14,10/E:(11,12)/F:m/E:m/rA:40nCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;d1s6;s1;s1;s7;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s10;s13;s14;/rC:;2,1.7321,0;2.5,2.5981,0;5,6.9282,0;4.5,6.0622,0;1.5,.866,0;5.5,7.7942,0;3,3.4641,0;4,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;6,8.6603,0;3.5,4.3301,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;5.433,6.6782,0;4.567,7.1782,0;4.067,6.3122,0;4.933,5.8122,0;1.933,.616,0;1.067,1.116,0;5.933,7.5442,0;5.067,8.0442,0;3.433,3.2141,0;2.567,3.7141,0;3.567,5.4462,0;4.433,4.9462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;6.433,8.4103,0;5.567,8.9103,0;3.933,4.0801,0;1.25,-.433,0;6.25,9.0933,0;3.067,4.5801,0;

Duplicates CHEMBL103613_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p7.sdf

Formula	C₉H₂₆N₅
MW	204.34
InChIKey	UWMSMUFMGYNQGW-PTHOUOICNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-0.7597
PSA	120.14
MR	63.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	568.44118
PM7_Total_Energy_ev	-2362.53567
PM7_Electronic_Energy_ev	-14985.00043
PM7_Dipole_Debye	17.07608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.352
PM7_LUMO_Energy_ev	-8.706
PM7_COSMO_Area_square_ang	293.58
PM7_COSMO_Volue_cubic_ang	291.85
PM7_Electron_Affinity_ev	8.706
PM7_Ionization_Energy_ev	18.352
PM7_Energy_Gap_ev	9.646
PM7_Global_Hardness_ev	4.823
PM7_Global_Softness_ev	0.2073398299813394
PM7_Chemical_Potential_ev	-13.529
PM7_Electronigativity_ev	13.529
PM7_Back_Donation_Energy_ev	-1.20575
PM7_Electrophilicity_ev	18.975102736885756
OPENEYE_Name	4-azaniumylbutyl-[4-(diaminomethyleneammonio)butyl]ammonium
SMILES	C(=[NH+]CCCC[NH2+]CCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCC[NH]=C(N)N
InChI	1/C9H23N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13H,1-8,10H2,(H4,11,12,14)/p+3/fC9H26N5/h10,13-14H,11-12H2/q+3
InChI_3D	1S/C9H24N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13-14H,1-8,10-12H2/p+2
AuxInfo	1/1/N:4,5,3,2,7,9,8,6,1,13,11,12,14,10/E:(11,12)/F:m/E:m/rA:40nCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;d1s6;s1;s1;s7;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s10;s13;s14;/rC:;2,1.7321,0;2.5,2.5981,0;5,6.9282,0;4.5,6.0622,0;1.5,.866,0;5.5,7.7942,0;3,3.4641,0;4,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;6,8.6603,0;3.5,4.3301,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;5.433,6.6782,0;4.567,7.1782,0;4.067,6.3122,0;4.933,5.8122,0;1.933,.616,0;1.067,1.116,0;5.933,7.5442,0;5.067,8.0442,0;3.433,3.2141,0;2.567,3.7141,0;3.567,5.4462,0;4.433,4.9462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;6.433,8.4103,0;5.567,8.9103,0;3.933,4.0801,0;1.25,-.433,0;6.25,9.0933,0;3.067,4.5801,0;
Duplicates	CHEMBL103613_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p7.sdf