CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105338_p7 (5534)

Formula C₁₇H₄₂N₅

MW 316.55

InChIKey OARSZFDAQZHDNX-KZMQJIOJNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 64

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 19

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 2.43

logP 2.3611

PSA 120.14

MR 101.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 468.30233

PM7_Total_Energy_ev -3564.8294

PM7_Electronic_Energy_ev -26797.63403

PM7_Dipole_Debye 20.3212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.717

PM7_LUMO_Energy_ev -6.6

PM7_COSMO_Area_square_ang 452.98

PM7_COSMO_Volue_cubic_ang 465.02

PM7_Electron_Affinity_ev 6.6

PM7_Ionization_Energy_ev 16.717

PM7_Energy_Gap_ev 10.117

PM7_Global_Hardness_ev 5.0585

PM7_Global_Softness_ev 0.19768706138183256

PM7_Chemical_Potential_ev -11.6585

PM7_Electronigativity_ev 11.6585

PM7_Back_Donation_Energy_ev -1.264625

PM7_Electrophilicity_ev 13.434874196896313

OPENEYE_Name 8-azaniumyloctyl-[8-(diaminomethyleneammonio)octyl]ammonium

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

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

InChI 1/C17H39N5/c18-13-9-5-1-2-6-10-14-21-15-11-7-3-4-8-12-16-22-17(19)20/h21H,1-16,18H2,(H4,19,20,22)/p+3/fC17H42N5/h18,21-22H,19-20H2/q+3

InChI_3D 1S/C17H40N5/c18-13-9-5-1-2-6-10-14-21-15-11-7-3-4-8-12-16-22-17(19)20/h21-22H,1-16,18-20H2/p+2

AuxInfo 1/1/N:4,5,3,2,7,9,8,6,11,13,12,10,15,17,16,14,1,21,19,20,22,18/E:(19,20)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1s14;s1;s1;s15;s16s17;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;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s18;s21;s22;/rC:;3,3.4641,0;3.5,4.3301,0;8,12.1244,0;7.5,11.2583,0;2.5,2.5981,0;8.5,12.9904,0;4,5.1962,0;7,10.3923,0;2,1.7321,0;9,13.8564,0;4.5,6.0622,0;6.5,9.5263,0;1.5,.866,0;9.5,14.7224,0;5,6.9282,0;6,8.6603,0;1,0,0;-.5,-.866,0;-.5,.866,0;10,15.5885,0;5.5,7.7942,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;8.433,11.8744,0;7.567,12.3744,0;7.067,11.5083,0;7.933,11.0083,0;2.933,2.3481,0;2.067,2.8481,0;8.933,12.7404,0;8.067,13.2404,0;4.433,4.9462,0;3.567,5.4462,0;6.567,10.6423,0;7.433,10.1423,0;2.433,1.4821,0;1.567,1.9821,0;9.433,13.6064,0;8.567,14.1064,0;4.933,5.8122,0;4.067,6.3122,0;6.067,9.7763,0;6.933,9.2763,0;1.933,.616,0;1.067,1.116,0;9.933,14.4724,0;9.067,14.9724,0;5.433,6.6782,0;4.567,7.1782,0;5.567,8.9103,0;6.433,8.4103,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;10.433,15.3385,0;9.567,15.8385,0;5.933,7.5442,0;1.25,-.433,0;10.25,16.0215,0;5.067,8.0442,0;

Duplicates CHEMBL105338_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p7.sdf

Formula	C₁₇H₄₂N₅
MW	316.55
InChIKey	OARSZFDAQZHDNX-KZMQJIOJNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	64
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	19
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	2.43
logP	2.3611
PSA	120.14
MR	101.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	468.30233
PM7_Total_Energy_ev	-3564.8294
PM7_Electronic_Energy_ev	-26797.63403
PM7_Dipole_Debye	20.3212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.717
PM7_LUMO_Energy_ev	-6.6
PM7_COSMO_Area_square_ang	452.98
PM7_COSMO_Volue_cubic_ang	465.02
PM7_Electron_Affinity_ev	6.6
PM7_Ionization_Energy_ev	16.717
PM7_Energy_Gap_ev	10.117
PM7_Global_Hardness_ev	5.0585
PM7_Global_Softness_ev	0.19768706138183256
PM7_Chemical_Potential_ev	-11.6585
PM7_Electronigativity_ev	11.6585
PM7_Back_Donation_Energy_ev	-1.264625
PM7_Electrophilicity_ev	13.434874196896313
OPENEYE_Name	8-azaniumyloctyl-[8-(diaminomethyleneammonio)octyl]ammonium
SMILES	C(=[NH+]CCCCCCCC[NH2+]CCCCCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCCCCC[NH2+]CCCCCCCC[NH]=C(N)N
InChI	1/C17H39N5/c18-13-9-5-1-2-6-10-14-21-15-11-7-3-4-8-12-16-22-17(19)20/h21H,1-16,18H2,(H4,19,20,22)/p+3/fC17H42N5/h18,21-22H,19-20H2/q+3
InChI_3D	1S/C17H40N5/c18-13-9-5-1-2-6-10-14-21-15-11-7-3-4-8-12-16-22-17(19)20/h21-22H,1-16,18-20H2/p+2
AuxInfo	1/1/N:4,5,3,2,7,9,8,6,11,13,12,10,15,17,16,14,1,21,19,20,22,18/E:(19,20)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1s14;s1;s1;s15;s16s17;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;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s18;s21;s22;/rC:;3,3.4641,0;3.5,4.3301,0;8,12.1244,0;7.5,11.2583,0;2.5,2.5981,0;8.5,12.9904,0;4,5.1962,0;7,10.3923,0;2,1.7321,0;9,13.8564,0;4.5,6.0622,0;6.5,9.5263,0;1.5,.866,0;9.5,14.7224,0;5,6.9282,0;6,8.6603,0;1,0,0;-.5,-.866,0;-.5,.866,0;10,15.5885,0;5.5,7.7942,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;8.433,11.8744,0;7.567,12.3744,0;7.067,11.5083,0;7.933,11.0083,0;2.933,2.3481,0;2.067,2.8481,0;8.933,12.7404,0;8.067,13.2404,0;4.433,4.9462,0;3.567,5.4462,0;6.567,10.6423,0;7.433,10.1423,0;2.433,1.4821,0;1.567,1.9821,0;9.433,13.6064,0;8.567,14.1064,0;4.933,5.8122,0;4.067,6.3122,0;6.067,9.7763,0;6.933,9.2763,0;1.933,.616,0;1.067,1.116,0;9.933,14.4724,0;9.067,14.9724,0;5.433,6.6782,0;4.567,7.1782,0;5.567,8.9103,0;6.433,8.4103,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;10.433,15.3385,0;9.567,15.8385,0;5.933,7.5442,0;1.25,-.433,0;10.25,16.0215,0;5.067,8.0442,0;
Duplicates	CHEMBL105338_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p7.sdf