CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102276_s0_p0 (2423)

Formula C₁₈H₄₁N₇

MW 355.57

InChIKey RONFGUROBZGJKP-DULFBMRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 20

Unbranched_Chain 19

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 2.01

logP 4.9961

PSA 135.83

MR 109.641

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.63836

PM7_Total_Energy_ev -4067.93257

PM7_Electronic_Energy_ev -30267.59713

PM7_Dipole_Debye 6.37306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev 1.876

PM7_COSMO_Area_square_ang 486.86

PM7_COSMO_Volue_cubic_ang 507.39

PM7_Electron_Affinity_ev -1.876

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 10.748

PM7_Global_Hardness_ev 5.374

PM7_Global_Softness_ev 0.18608113137327875

PM7_Chemical_Potential_ev -3.498

PM7_Electronigativity_ev 3.498

PM7_Back_Donation_Energy_ev -1.3435

PM7_Electrophilicity_ev 1.138444733903982

OPENEYE_Name 1-[8-(8-guanidinooctylamino)octyl]guanidine

SMILES C(=N)(N)NCCCCCCCCNCCCCCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N

InChI 1/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/f/h19,21,24-25H,20,22H2

InChI_3D 1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)

AuxInfo 1/1/N:5,6,3,4,9,10,7,8,13,14,11,12,17,18,15,16,1,2,19,21,20,22,25,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(24,25)/rA:66nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;w1;w2;s1;s2;s1s15;s2s16;s17s18;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;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-13.5,9.5263,0;-4.5,.866,0;-12,5.1962,0;-5.5,.866,0;-11.5,4.3301,0;-3.5,.866,0;-12.5,6.0622,0;-6.5,.866,0;-11,3.4641,0;-2.5,.866,0;-13,6.9282,0;-7.5,.866,0;-10.5,2.5981,0;-1.5,.866,0;-13.5,7.7942,0;-8.5,.866,0;-10,1.7321,0;1,0,0;-12.5,9.5263,0;-.5,-.866,0;-14,10.3923,0;-.5,.866,0;-14,8.6603,0;-9.5,.866,0;-4.5,.366,0;-4.5,1.366,0;-11.567,5.4462,0;-12.433,4.9462,0;-5.5,1.366,0;-5.5,.366,0;-11.933,4.0801,0;-11.067,4.5801,0;-3.5,.366,0;-3.5,1.366,0;-12.067,6.3122,0;-12.933,5.8122,0;-6.5,1.366,0;-6.5,.366,0;-11.433,3.2141,0;-10.567,3.7141,0;-2.5,.366,0;-2.5,1.366,0;-12.567,7.1782,0;-13.433,6.6782,0;-7.5,1.366,0;-7.5,.366,0;-10.933,2.3481,0;-10.067,2.8481,0;-1.5,.366,0;-1.5,1.366,0;-13.067,8.0442,0;-13.933,7.5442,0;-8.5,1.366,0;-8.5,.366,0;-10.433,1.4821,0;-9.567,1.9821,0;1.25,.433,0;-12.25,9.0933,0;-.25,-1.299,0;-1,-.866,0;-13.75,10.8253,0;-14.5,10.3923,0;-.25,1.299,0;-14.5,8.6603,0;-9.75,.433,0;

Duplicates CHEMBL102276_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102276_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102276_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102276_s0_p0.sdf

Formula	C₁₈H₄₁N₇
MW	355.57
InChIKey	RONFGUROBZGJKP-DULFBMRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	20
Unbranched_Chain	19
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	2.01
logP	4.9961
PSA	135.83
MR	109.641
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.63836
PM7_Total_Energy_ev	-4067.93257
PM7_Electronic_Energy_ev	-30267.59713
PM7_Dipole_Debye	6.37306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	1.876
PM7_COSMO_Area_square_ang	486.86
PM7_COSMO_Volue_cubic_ang	507.39
PM7_Electron_Affinity_ev	-1.876
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	10.748
PM7_Global_Hardness_ev	5.374
PM7_Global_Softness_ev	0.18608113137327875
PM7_Chemical_Potential_ev	-3.498
PM7_Electronigativity_ev	3.498
PM7_Back_Donation_Energy_ev	-1.3435
PM7_Electrophilicity_ev	1.138444733903982
OPENEYE_Name	1-[8-(8-guanidinooctylamino)octyl]guanidine
SMILES	C(=N)(N)NCCCCCCCCNCCCCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChI	1/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/f/h19,21,24-25H,20,22H2
InChI_3D	1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
AuxInfo	1/1/N:5,6,3,4,9,10,7,8,13,14,11,12,17,18,15,16,1,2,19,21,20,22,25,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(24,25)/rA:66nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;w1;w2;s1;s2;s1s15;s2s16;s17s18;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;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-13.5,9.5263,0;-4.5,.866,0;-12,5.1962,0;-5.5,.866,0;-11.5,4.3301,0;-3.5,.866,0;-12.5,6.0622,0;-6.5,.866,0;-11,3.4641,0;-2.5,.866,0;-13,6.9282,0;-7.5,.866,0;-10.5,2.5981,0;-1.5,.866,0;-13.5,7.7942,0;-8.5,.866,0;-10,1.7321,0;1,0,0;-12.5,9.5263,0;-.5,-.866,0;-14,10.3923,0;-.5,.866,0;-14,8.6603,0;-9.5,.866,0;-4.5,.366,0;-4.5,1.366,0;-11.567,5.4462,0;-12.433,4.9462,0;-5.5,1.366,0;-5.5,.366,0;-11.933,4.0801,0;-11.067,4.5801,0;-3.5,.366,0;-3.5,1.366,0;-12.067,6.3122,0;-12.933,5.8122,0;-6.5,1.366,0;-6.5,.366,0;-11.433,3.2141,0;-10.567,3.7141,0;-2.5,.366,0;-2.5,1.366,0;-12.567,7.1782,0;-13.433,6.6782,0;-7.5,1.366,0;-7.5,.366,0;-10.933,2.3481,0;-10.067,2.8481,0;-1.5,.366,0;-1.5,1.366,0;-13.067,8.0442,0;-13.933,7.5442,0;-8.5,1.366,0;-8.5,.366,0;-10.433,1.4821,0;-9.567,1.9821,0;1.25,.433,0;-12.25,9.0933,0;-.25,-1.299,0;-1,-.866,0;-13.75,10.8253,0;-14.5,10.3923,0;-.25,1.299,0;-14.5,8.6603,0;-9.75,.433,0;
Duplicates	CHEMBL102276_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102276_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102276_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102276_s0_p0.sdf