CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102487_s0_p7 (2634)

Formula C₉H₂₄N₆

MW 216.33

InChIKey OEYZRZQNTMPUOQ-RYDACAGGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.06

logP 2.7133

PSA 128.14

MR 65.502

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 315.64848

PM7_Total_Energy_ev -2533.41071

PM7_Electronic_Energy_ev -15908.8217

PM7_Dipole_Debye 3.51254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.108

PM7_LUMO_Energy_ev -5.676

PM7_COSMO_Area_square_ang 294.21

PM7_COSMO_Volue_cubic_ang 297.15

PM7_Electron_Affinity_ev 5.676

PM7_Ionization_Energy_ev 16.108

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -10.892

PM7_Electronigativity_ev 10.892

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 11.372283742331287

OPENEYE_Name [amino-[7-[[amino(azaniumylidene)methyl]amino]heptylamino]methylene]ammonium

SMILES C(=[NH2+])(N)NCCCCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCCCCNC(=[NH2])N

InChI 1/C9H22N6/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)/p+2/fC9H24N6/h14-15H,10-13H2/q+2

InChI_3D 1S/C9H24N6/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h14-15H,1-7,10-13H2

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,12,11,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:39nCCCCCCCCCN+N+NNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;d1;d2;s1;s2;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s10;s11;/rC:;-9,1.7321,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-1.5,.866,0;-7.5,.866,0;1,0,0;-8.5,2.5981,0;-.5,-.866,0;-10,1.7321,0;-.5,.866,0;-8.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;1.25,.433,0;-8,2.5981,0;-.25,-1.299,0;-1,-.866,0;-10.25,2.1651,0;-10.25,1.299,0;-.25,1.299,0;-8.75,.433,0;1.25,-.433,0;-8.75,3.0311,0;

Duplicates CHEMBL102487_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p7.sdf

Formula	C₉H₂₄N₆
MW	216.33
InChIKey	OEYZRZQNTMPUOQ-RYDACAGGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.06
logP	2.7133
PSA	128.14
MR	65.502
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	315.64848
PM7_Total_Energy_ev	-2533.41071
PM7_Electronic_Energy_ev	-15908.8217
PM7_Dipole_Debye	3.51254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.108
PM7_LUMO_Energy_ev	-5.676
PM7_COSMO_Area_square_ang	294.21
PM7_COSMO_Volue_cubic_ang	297.15
PM7_Electron_Affinity_ev	5.676
PM7_Ionization_Energy_ev	16.108
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-10.892
PM7_Electronigativity_ev	10.892
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	11.372283742331287
OPENEYE_Name	[amino-[7-[[amino(azaniumylidene)methyl]amino]heptylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCCCCNC(=[NH2])N
InChI	1/C9H22N6/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)/p+2/fC9H24N6/h14-15H,10-13H2/q+2
InChI_3D	1S/C9H24N6/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h14-15H,1-7,10-13H2
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,12,11,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:39nCCCCCCCCCN+N+NNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;d1;d2;s1;s2;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s10;s11;/rC:;-9,1.7321,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-1.5,.866,0;-7.5,.866,0;1,0,0;-8.5,2.5981,0;-.5,-.866,0;-10,1.7321,0;-.5,.866,0;-8.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;1.25,.433,0;-8,2.5981,0;-.25,-1.299,0;-1,-.866,0;-10.25,2.1651,0;-10.25,1.299,0;-.25,1.299,0;-8.75,.433,0;1.25,-.433,0;-8.75,3.0311,0;
Duplicates	CHEMBL102487_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p7.sdf