CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105338_p0 (5533)

Formula C₁₇H₃₉N₅

MW 313.53

InChIKey OARSZFDAQZHDNX-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.9811

PSA 102.45

MR 98.4419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.70405

PM7_Total_Energy_ev -3546.45161

PM7_Electronic_Energy_ev -25953.84292

PM7_Dipole_Debye 4.09848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev 1.931

PM7_COSMO_Area_square_ang 443.12

PM7_COSMO_Volue_cubic_ang 454.8

PM7_Electron_Affinity_ev -1.931

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 10.65

PM7_Global_Hardness_ev 5.325

PM7_Global_Softness_ev 0.18779342723004694

PM7_Chemical_Potential_ev -3.394

PM7_Electronigativity_ev 3.394

PM7_Back_Donation_Energy_ev -1.33125

PM7_Electrophilicity_ev 1.0816184037558685

OPENEYE_Name 2-[8-(8-aminooctylamino)octyl]guanidine

SMILES C(=NCCCCCCCCNCCCCCCCCN)(N)N

Canonical_SMILES NCCCCCCCCNCCCCCCCCN=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)/f/h19-20H2

InChI_3D 1S/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)

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:61nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3,3.4641,0;3.5,4.3301,0;3,12.1244,0;3.5,11.2583,0;2.5,2.5981,0;2.5,12.9904,0;4,5.1962,0;4,10.3923,0;2,1.7321,0;2,13.8564,0;4.5,6.0622,0;4.5,9.5263,0;1.5,.866,0;1.5,14.7224,0;5,6.9282,0;5,8.6603,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,15.5885,0;5.5,7.7942,0;3.433,3.2141,0;2.567,3.7141,0;3.067,4.5801,0;3.933,4.0801,0;2.567,11.8744,0;3.433,12.3744,0;3.933,11.5083,0;3.067,11.0083,0;2.933,2.3481,0;2.067,2.8481,0;2.067,12.7404,0;2.933,13.2404,0;3.567,5.4462,0;4.433,4.9462,0;4.433,10.6423,0;3.567,10.1423,0;2.433,1.4821,0;1.567,1.9821,0;1.567,13.6064,0;2.433,14.1064,0;4.067,6.3122,0;4.933,5.8122,0;4.933,9.7763,0;4.067,9.2763,0;1.933,.616,0;1.067,1.116,0;1.933,14.9724,0;1.067,14.4724,0;4.567,7.1782,0;5.433,6.6782,0;5.433,8.9103,0;4.567,8.4103,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,16.0215,0;.5,15.5885,0;6,7.7942,0;

Duplicates CHEMBL105338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p0.sdf

Formula	C₁₇H₃₉N₅
MW	313.53
InChIKey	OARSZFDAQZHDNX-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.9811
PSA	102.45
MR	98.4419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.70405
PM7_Total_Energy_ev	-3546.45161
PM7_Electronic_Energy_ev	-25953.84292
PM7_Dipole_Debye	4.09848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	1.931
PM7_COSMO_Area_square_ang	443.12
PM7_COSMO_Volue_cubic_ang	454.8
PM7_Electron_Affinity_ev	-1.931
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	10.65
PM7_Global_Hardness_ev	5.325
PM7_Global_Softness_ev	0.18779342723004694
PM7_Chemical_Potential_ev	-3.394
PM7_Electronigativity_ev	3.394
PM7_Back_Donation_Energy_ev	-1.33125
PM7_Electrophilicity_ev	1.0816184037558685
OPENEYE_Name	2-[8-(8-aminooctylamino)octyl]guanidine
SMILES	C(=NCCCCCCCCNCCCCCCCCN)(N)N
Canonical_SMILES	NCCCCCCCCNCCCCCCCCN=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)/f/h19-20H2
InChI_3D	1S/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)
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:61nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3,3.4641,0;3.5,4.3301,0;3,12.1244,0;3.5,11.2583,0;2.5,2.5981,0;2.5,12.9904,0;4,5.1962,0;4,10.3923,0;2,1.7321,0;2,13.8564,0;4.5,6.0622,0;4.5,9.5263,0;1.5,.866,0;1.5,14.7224,0;5,6.9282,0;5,8.6603,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,15.5885,0;5.5,7.7942,0;3.433,3.2141,0;2.567,3.7141,0;3.067,4.5801,0;3.933,4.0801,0;2.567,11.8744,0;3.433,12.3744,0;3.933,11.5083,0;3.067,11.0083,0;2.933,2.3481,0;2.067,2.8481,0;2.067,12.7404,0;2.933,13.2404,0;3.567,5.4462,0;4.433,4.9462,0;4.433,10.6423,0;3.567,10.1423,0;2.433,1.4821,0;1.567,1.9821,0;1.567,13.6064,0;2.433,14.1064,0;4.067,6.3122,0;4.933,5.8122,0;4.933,9.7763,0;4.067,9.2763,0;1.933,.616,0;1.067,1.116,0;1.933,14.9724,0;1.067,14.4724,0;4.567,7.1782,0;5.433,6.6782,0;5.433,8.9103,0;4.567,8.4103,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,16.0215,0;.5,15.5885,0;6,7.7942,0;
Duplicates	CHEMBL105338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105338_p0.sdf