CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105574_s0_p7 (5773)

Formula C₉H₂₂N₄

MW 186.3

InChIKey VXVSKFUJWKPOTA-UPODCKLLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 3.6175

PSA 104.08

MR 59.8986

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 308.32486

PM7_Total_Energy_ev -2133.94269

PM7_Electronic_Energy_ev -12888.0811

PM7_Dipole_Debye 2.5775

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -16.819

PM7_LUMO_Energy_ev -6.471

PM7_COSMO_Area_square_ang 265.97

PM7_COSMO_Volue_cubic_ang 267.38

PM7_Electron_Affinity_ev 6.471

PM7_Ionization_Energy_ev 16.819

PM7_Energy_Gap_ev 10.348

PM7_Global_Hardness_ev 5.174

PM7_Global_Softness_ev 0.1932740626207963

PM7_Chemical_Potential_ev -11.645

PM7_Electronigativity_ev 11.645

PM7_Back_Donation_Energy_ev -1.2935

PM7_Electrophilicity_ev 13.104563683803633

OPENEYE_Name (1,9-diamino-9-azaniumylidene-nonylidene)ammonium

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

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

InChI 1/C9H20N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)/p+2/fC9H22N4/h10-13H2/q+2

InChI_3D 1S/C9H22N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7,10-13H2

AuxInfo 1/1/N:9,7,8,5,6,3,4,1,2,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:m/rA:35nCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s10;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.25,.433,0;-5.25,-7.3612,0;-.25,1.299,0;-1,.866,0;-3,-7.7942,0;-3.75,-8.2272,0;1.25,-.433,0;-5.25,-6.4952,0;

Duplicates CHEMBL105574_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p7.sdf

Formula	C₉H₂₂N₄
MW	186.3
InChIKey	VXVSKFUJWKPOTA-UPODCKLLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	3.6175
PSA	104.08
MR	59.8986
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	308.32486
PM7_Total_Energy_ev	-2133.94269
PM7_Electronic_Energy_ev	-12888.0811
PM7_Dipole_Debye	2.5775
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-16.819
PM7_LUMO_Energy_ev	-6.471
PM7_COSMO_Area_square_ang	265.97
PM7_COSMO_Volue_cubic_ang	267.38
PM7_Electron_Affinity_ev	6.471
PM7_Ionization_Energy_ev	16.819
PM7_Energy_Gap_ev	10.348
PM7_Global_Hardness_ev	5.174
PM7_Global_Softness_ev	0.1932740626207963
PM7_Chemical_Potential_ev	-11.645
PM7_Electronigativity_ev	11.645
PM7_Back_Donation_Energy_ev	-1.2935
PM7_Electrophilicity_ev	13.104563683803633
OPENEYE_Name	(1,9-diamino-9-azaniumylidene-nonylidene)ammonium
SMILES	C(=[NH2+])(CCCCCCCC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])CCCCCCCC(=[NH2])N
InChI	1/C9H20N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)/p+2/fC9H22N4/h10-13H2/q+2
InChI_3D	1S/C9H22N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7,10-13H2
AuxInfo	1/1/N:9,7,8,5,6,3,4,1,2,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:m/rA:35nCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s10;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.25,.433,0;-5.25,-7.3612,0;-.25,1.299,0;-1,.866,0;-3,-7.7942,0;-3.75,-8.2272,0;1.25,-.433,0;-5.25,-6.4952,0;
Duplicates	CHEMBL105574_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p7.sdf