CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102487_s0_p0 (2633)

Formula C₉H₂₂N₆

MW 214.31

InChIKey OEYZRZQNTMPUOQ-CJAKQGBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.06

logP 2.2849

PSA 123.8

MR 63.5766

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.9959

PM7_Total_Energy_ev -2518.97287

PM7_Electronic_Energy_ev -15494.14108

PM7_Dipole_Debye 5.7137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 1.719

PM7_COSMO_Area_square_ang 289.65

PM7_COSMO_Volue_cubic_ang 292.04

PM7_Electron_Affinity_ev -1.719

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 10.745

PM7_Global_Hardness_ev 5.3725

PM7_Global_Softness_ev 0.18613308515588645

PM7_Chemical_Potential_ev -3.6535

PM7_Electronigativity_ev 3.6535

PM7_Back_Donation_Energy_ev -1.343125

PM7_Electrophilicity_ev 1.2422580037226616

OPENEYE_Name 1-(7-guanidinoheptyl)guanidine

SMILES C(=N)(N)NCCCCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCCCCNC(=N)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)/f/h10,12,14-15H,11,13H2

InChI_3D 1S/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)

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:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/rA:37nCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;w1;w2;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;/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;

Duplicates CHEMBL102487_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p0.sdf

Formula	C₉H₂₂N₆
MW	214.31
InChIKey	OEYZRZQNTMPUOQ-CJAKQGBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.06
logP	2.2849
PSA	123.8
MR	63.5766
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.9959
PM7_Total_Energy_ev	-2518.97287
PM7_Electronic_Energy_ev	-15494.14108
PM7_Dipole_Debye	5.7137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	1.719
PM7_COSMO_Area_square_ang	289.65
PM7_COSMO_Volue_cubic_ang	292.04
PM7_Electron_Affinity_ev	-1.719
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	10.745
PM7_Global_Hardness_ev	5.3725
PM7_Global_Softness_ev	0.18613308515588645
PM7_Chemical_Potential_ev	-3.6535
PM7_Electronigativity_ev	3.6535
PM7_Back_Donation_Energy_ev	-1.343125
PM7_Electrophilicity_ev	1.2422580037226616
OPENEYE_Name	1-(7-guanidinoheptyl)guanidine
SMILES	C(=N)(N)NCCCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCCCNC(=N)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)/f/h10,12,14-15H,11,13H2
InChI_3D	1S/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)
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:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/rA:37nCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;w1;w2;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;/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;
Duplicates	CHEMBL102487_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102487_s0_p0.sdf