CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102329_s0_p0 (2484)

Formula C₁₀H₂₅N₇

MW 243.35

InChIKey FKVPYTSWZSAXRC-FBYPRRNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.94

logP 1.8753

PSA 135.83

MR 71.1853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.36696

PM7_Total_Energy_ev -2868.25458

PM7_Electronic_Energy_ev -18229.96352

PM7_Dipole_Debye 2.06679

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev 1.761

PM7_COSMO_Area_square_ang 325.69

PM7_COSMO_Volue_cubic_ang 329.47

PM7_Electron_Affinity_ev -1.761

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 10.732

PM7_Global_Hardness_ev 5.366

PM7_Global_Softness_ev 0.18635855385762207

PM7_Chemical_Potential_ev -3.605

PM7_Electronigativity_ev 3.605

PM7_Back_Donation_Energy_ev -1.3415

PM7_Electrophilicity_ev 1.2109602124487513

OPENEYE_Name 1-[4-(4-guanidinobutylamino)butyl]guanidine

SMILES C(=N)(N)NCCCCNCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCNCCCCNC(=N)N

InChI 1/C10H25N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15H,1-8H2,(H4,11,12,16)(H4,13,14,17)/f/h11,13,16-17H,12,14H2

InChI_3D 1S/C10H25N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15H,1-8H2,(H4,11,12,16)(H4,13,14,17)

AuxInfo 1/1/N:5,6,3,4,9,10,7,8,1,2,11,13,12,14,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(16,17)/rA:42nCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;w1;w2;s1;s2;s1s7;s2s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-1.5,9.5263,0;.5,2.5981,0;.5,7.7942,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;0,8.6603,0;1.5,4.3301,0;1.5,6.0622,0;1,0,0;-2,8.6603,0;-.5,-.866,0;-2,10.3923,0;-.5,.866,0;-.5,9.5263,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.067,7.5442,0;.933,8.0442,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;-.433,8.4103,0;.433,8.9103,0;1.067,4.5801,0;1.933,4.0801,0;1.933,6.3122,0;1.067,5.8122,0;1.25,.433,0;-1.75,8.2272,0;-.25,-1.299,0;-1,-.866,0;-2.5,10.3923,0;-1.75,10.8253,0;-1,.866,0;-.25,9.9593,0;2.5,5.1962,0;

Duplicates CHEMBL102329_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p0.sdf

Formula	C₁₀H₂₅N₇
MW	243.35
InChIKey	FKVPYTSWZSAXRC-FBYPRRNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.94
logP	1.8753
PSA	135.83
MR	71.1853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.36696
PM7_Total_Energy_ev	-2868.25458
PM7_Electronic_Energy_ev	-18229.96352
PM7_Dipole_Debye	2.06679
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	1.761
PM7_COSMO_Area_square_ang	325.69
PM7_COSMO_Volue_cubic_ang	329.47
PM7_Electron_Affinity_ev	-1.761
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	10.732
PM7_Global_Hardness_ev	5.366
PM7_Global_Softness_ev	0.18635855385762207
PM7_Chemical_Potential_ev	-3.605
PM7_Electronigativity_ev	3.605
PM7_Back_Donation_Energy_ev	-1.3415
PM7_Electrophilicity_ev	1.2109602124487513
OPENEYE_Name	1-[4-(4-guanidinobutylamino)butyl]guanidine
SMILES	C(=N)(N)NCCCCNCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCNCCCCNC(=N)N
InChI	1/C10H25N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15H,1-8H2,(H4,11,12,16)(H4,13,14,17)/f/h11,13,16-17H,12,14H2
InChI_3D	1S/C10H25N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15H,1-8H2,(H4,11,12,16)(H4,13,14,17)
AuxInfo	1/1/N:5,6,3,4,9,10,7,8,1,2,11,13,12,14,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(16,17)/rA:42nCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;w1;w2;s1;s2;s1s7;s2s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-1.5,9.5263,0;.5,2.5981,0;.5,7.7942,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;0,8.6603,0;1.5,4.3301,0;1.5,6.0622,0;1,0,0;-2,8.6603,0;-.5,-.866,0;-2,10.3923,0;-.5,.866,0;-.5,9.5263,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.067,7.5442,0;.933,8.0442,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;-.433,8.4103,0;.433,8.9103,0;1.067,4.5801,0;1.933,4.0801,0;1.933,6.3122,0;1.067,5.8122,0;1.25,.433,0;-1.75,8.2272,0;-.25,-1.299,0;-1,-.866,0;-2.5,10.3923,0;-1.75,10.8253,0;-1,.866,0;-.25,9.9593,0;2.5,5.1962,0;
Duplicates	CHEMBL102329_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p0.sdf