CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102939_p7 (3048)

Formula C₁₅H₃₈N₅

MW 288.5

InChIKey XBOOVSVCAFZORW-CFMYAKKONA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 17

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 1.44

logP 1.5809

PSA 120.14

MR 92.306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 490.25674

PM7_Total_Energy_ev -3264.38289

PM7_Electronic_Energy_ev -23990.82617

PM7_Dipole_Debye 17.91992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.034

PM7_LUMO_Energy_ev -6.961

PM7_COSMO_Area_square_ang 410.94

PM7_COSMO_Volue_cubic_ang 423.19

PM7_Electron_Affinity_ev 6.961

PM7_Ionization_Energy_ev 17.034

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -11.9975

PM7_Electronigativity_ev 11.9975

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 14.28968591780006

OPENEYE_Name 7-azaniumylheptyl-[7-(diaminomethyleneammonio)heptyl]ammonium

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

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

InChI 1/C15H35N5/c16-11-7-3-1-4-8-12-19-13-9-5-2-6-10-14-20-15(17)18/h19H,1-14,16H2,(H4,17,18,20)/p+3/fC15H38N5/h16,19-20H,17-18H2/q+3

InChI_3D 1S/C15H36N5/c16-11-7-3-1-4-8-12-19-13-9-5-2-6-10-14-20-15(17)18/h19-20H,1-14,16-18H2/p+2

AuxInfo 1/1/N:3,2,6,7,5,4,9,11,10,8,13,15,14,12,1,19,17,18,20,16/E:(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s6;s5;s7;s8;s9;s10;s11;d1s12;s1;s1;s13;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s16;s19;s20;/rC:;3,3.4641,0;7,10.3923,0;2.5,2.5981,0;3.5,4.3301,0;7.5,11.2583,0;6.5,9.5263,0;2,1.7321,0;8,12.1244,0;4,5.1962,0;6,8.6603,0;1.5,.866,0;8.5,12.9904,0;4.5,6.0622,0;5.5,7.7942,0;1,0,0;-.5,-.866,0;-.5,.866,0;9,13.8564,0;5,6.9282,0;2.567,3.7141,0;3.433,3.2141,0;7.433,10.1423,0;6.567,10.6423,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;7.067,11.5083,0;7.933,11.0083,0;6.933,9.2763,0;6.067,9.7763,0;2.433,1.4821,0;1.567,1.9821,0;7.567,12.3744,0;8.433,11.8744,0;3.567,5.4462,0;4.433,4.9462,0;6.433,8.4103,0;5.567,8.9103,0;1.933,.616,0;1.067,1.116,0;8.067,13.2404,0;8.933,12.7404,0;4.067,6.3122,0;4.933,5.8122,0;5.933,7.5442,0;5.067,8.0442,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;8.567,14.1064,0;9.433,13.6064,0;4.567,7.1782,0;1.25,-.433,0;9.25,14.2894,0;5.433,6.6782,0;

Duplicates CHEMBL102939_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p7.sdf

Formula	C₁₅H₃₈N₅
MW	288.5
InChIKey	XBOOVSVCAFZORW-CFMYAKKONA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	17
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	1.44
logP	1.5809
PSA	120.14
MR	92.306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	490.25674
PM7_Total_Energy_ev	-3264.38289
PM7_Electronic_Energy_ev	-23990.82617
PM7_Dipole_Debye	17.91992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.034
PM7_LUMO_Energy_ev	-6.961
PM7_COSMO_Area_square_ang	410.94
PM7_COSMO_Volue_cubic_ang	423.19
PM7_Electron_Affinity_ev	6.961
PM7_Ionization_Energy_ev	17.034
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-11.9975
PM7_Electronigativity_ev	11.9975
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	14.28968591780006
OPENEYE_Name	7-azaniumylheptyl-[7-(diaminomethyleneammonio)heptyl]ammonium
SMILES	C(=[NH+]CCCCCCC[NH2+]CCCCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCCCC[NH2+]CCCCCCC[NH]=C(N)N
InChI	1/C15H35N5/c16-11-7-3-1-4-8-12-19-13-9-5-2-6-10-14-20-15(17)18/h19H,1-14,16H2,(H4,17,18,20)/p+3/fC15H38N5/h16,19-20H,17-18H2/q+3
InChI_3D	1S/C15H36N5/c16-11-7-3-1-4-8-12-19-13-9-5-2-6-10-14-20-15(17)18/h19-20H,1-14,16-18H2/p+2
AuxInfo	1/1/N:3,2,6,7,5,4,9,11,10,8,13,15,14,12,1,19,17,18,20,16/E:(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s6;s5;s7;s8;s9;s10;s11;d1s12;s1;s1;s13;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s16;s19;s20;/rC:;3,3.4641,0;7,10.3923,0;2.5,2.5981,0;3.5,4.3301,0;7.5,11.2583,0;6.5,9.5263,0;2,1.7321,0;8,12.1244,0;4,5.1962,0;6,8.6603,0;1.5,.866,0;8.5,12.9904,0;4.5,6.0622,0;5.5,7.7942,0;1,0,0;-.5,-.866,0;-.5,.866,0;9,13.8564,0;5,6.9282,0;2.567,3.7141,0;3.433,3.2141,0;7.433,10.1423,0;6.567,10.6423,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;7.067,11.5083,0;7.933,11.0083,0;6.933,9.2763,0;6.067,9.7763,0;2.433,1.4821,0;1.567,1.9821,0;7.567,12.3744,0;8.433,11.8744,0;3.567,5.4462,0;4.433,4.9462,0;6.433,8.4103,0;5.567,8.9103,0;1.933,.616,0;1.067,1.116,0;8.067,13.2404,0;8.933,12.7404,0;4.067,6.3122,0;4.933,5.8122,0;5.933,7.5442,0;5.067,8.0442,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;8.567,14.1064,0;9.433,13.6064,0;4.567,7.1782,0;1.25,-.433,0;9.25,14.2894,0;5.433,6.6782,0;
Duplicates	CHEMBL102939_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p7.sdf