CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102939_p0 (3047)

Formula C₁₅H₃₅N₅

MW 285.48

InChIKey XBOOVSVCAFZORW-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 17

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 1.44

logP 4.2009

PSA 102.45

MR 88.8279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.103

PM7_Total_Energy_ev -3246.49581

PM7_Electronic_Energy_ev -23221.68285

PM7_Dipole_Debye 5.54678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 1.919

PM7_COSMO_Area_square_ang 401.66

PM7_COSMO_Volue_cubic_ang 412.66

PM7_Electron_Affinity_ev -1.919

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 10.651

PM7_Global_Hardness_ev 5.3255

PM7_Global_Softness_ev 0.18777579569993427

PM7_Chemical_Potential_ev -3.4065

PM7_Electronigativity_ev 3.4065

PM7_Back_Donation_Energy_ev -1.331375

PM7_Electrophilicity_ev 1.0894979109942728

OPENEYE_Name 2-[7-(7-aminoheptylamino)heptyl]guanidine

SMILES C(=NCCCCCCCNCCCCCCCN)(N)N

Canonical_SMILES NCCCCCCCNCCCCCCCN=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)/f/h17-18H2

InChI_3D 1S/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)

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:55nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3,3.4641,0;3,10.3923,0;2.5,2.5981,0;3.5,4.3301,0;2.5,11.2583,0;3.5,9.5263,0;2,1.7321,0;2,12.1244,0;4,5.1962,0;4,8.6603,0;1.5,.866,0;1.5,12.9904,0;4.5,6.0622,0;4.5,7.7942,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,13.8564,0;5,6.9282,0;2.567,3.7141,0;3.433,3.2141,0;3.433,10.6423,0;2.567,10.1423,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;2.067,11.0083,0;2.933,11.5083,0;3.933,9.7763,0;3.067,9.2763,0;2.433,1.4821,0;1.567,1.9821,0;1.567,11.8744,0;2.433,12.3744,0;3.567,5.4462,0;4.433,4.9462,0;4.433,8.9103,0;3.567,8.4103,0;1.933,.616,0;1.067,1.116,0;1.067,12.7404,0;1.933,13.2404,0;4.067,6.3122,0;4.933,5.8122,0;4.933,8.0442,0;4.067,7.5442,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,13.8564,0;1.25,14.2894,0;5.5,6.9282,0;

Duplicates CHEMBL102939_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p0.sdf

Formula	C₁₅H₃₅N₅
MW	285.48
InChIKey	XBOOVSVCAFZORW-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	17
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	1.44
logP	4.2009
PSA	102.45
MR	88.8279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.103
PM7_Total_Energy_ev	-3246.49581
PM7_Electronic_Energy_ev	-23221.68285
PM7_Dipole_Debye	5.54678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	1.919
PM7_COSMO_Area_square_ang	401.66
PM7_COSMO_Volue_cubic_ang	412.66
PM7_Electron_Affinity_ev	-1.919
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	10.651
PM7_Global_Hardness_ev	5.3255
PM7_Global_Softness_ev	0.18777579569993427
PM7_Chemical_Potential_ev	-3.4065
PM7_Electronigativity_ev	3.4065
PM7_Back_Donation_Energy_ev	-1.331375
PM7_Electrophilicity_ev	1.0894979109942728
OPENEYE_Name	2-[7-(7-aminoheptylamino)heptyl]guanidine
SMILES	C(=NCCCCCCCNCCCCCCCN)(N)N
Canonical_SMILES	NCCCCCCCNCCCCCCCN=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)/f/h17-18H2
InChI_3D	1S/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)
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:55nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3,3.4641,0;3,10.3923,0;2.5,2.5981,0;3.5,4.3301,0;2.5,11.2583,0;3.5,9.5263,0;2,1.7321,0;2,12.1244,0;4,5.1962,0;4,8.6603,0;1.5,.866,0;1.5,12.9904,0;4.5,6.0622,0;4.5,7.7942,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,13.8564,0;5,6.9282,0;2.567,3.7141,0;3.433,3.2141,0;3.433,10.6423,0;2.567,10.1423,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;2.067,11.0083,0;2.933,11.5083,0;3.933,9.7763,0;3.067,9.2763,0;2.433,1.4821,0;1.567,1.9821,0;1.567,11.8744,0;2.433,12.3744,0;3.567,5.4462,0;4.433,4.9462,0;4.433,8.9103,0;3.567,8.4103,0;1.933,.616,0;1.067,1.116,0;1.067,12.7404,0;1.933,13.2404,0;4.067,6.3122,0;4.933,5.8122,0;4.933,8.0442,0;4.067,7.5442,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,13.8564,0;1.25,14.2894,0;5.5,6.9282,0;
Duplicates	CHEMBL102939_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102939_p0.sdf