CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13604_s0_p7_t0 (11374)

Formula C₉H₂₂N₄

MW 186.3

InChIKey ZCVAIGPGEINFCX-XHYCVFGXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 2.3399

PSA 80.68

MR 61.0049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 354.01535

PM7_Total_Energy_ev -2131.89423

PM7_Electronic_Energy_ev -14272.62883

PM7_Dipole_Debye 10.24503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.372

PM7_LUMO_Energy_ev -7.285

PM7_COSMO_Area_square_ang 237.07

PM7_COSMO_Volue_cubic_ang 254.95

PM7_Electron_Affinity_ev 7.285

PM7_Ionization_Energy_ev 17.372

PM7_Energy_Gap_ev 10.087

PM7_Global_Hardness_ev 5.0435

PM7_Global_Softness_ev 0.1982750074353128

PM7_Chemical_Potential_ev -12.3285

PM7_Electronigativity_ev 12.3285

PM7_Back_Donation_Energy_ev -1.260875

PM7_Electrophilicity_ev 15.068098765738078

OPENEYE_Name [amino-[[(2~{S})-azocan-1-ium-2-yl]methylamino]methylene]ammonium

SMILES C(=[NH2+])(N)NCC1CCCCCC[NH2+]1

Canonical_SMILES NC(=[NH2])NC[C@@H]1CCCCCC[NH2+]1

InChI 1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/p+2/fC9H22N4/h12-13H,10-11H2/q+2

InChI_3D 1S/C9H21N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12-13H,1-7,10-11H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/E:(10,11)/F:m/E:m/rA:35cCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;d1;s7s8;s1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s10;s11;/rC:4.1088,4.0892,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;2.606,3.2282,0;4.6059,3.2215,0;1.0151,2.4262,0;4.6117,4.9536,0;3.1088,4.0926,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;2.208,1.5829,0;2.1738,3.4797,0;3.0381,2.9768,0;4.3545,2.7894,0;.8857,2.9092,0;5.1117,4.9519,0;4.3632,5.3874,0;2.8603,4.5264,0;5.1059,3.2199,0;1.4481,2.6762,0;

Duplicates DB13604_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p7_t0.sdf

Formula	C₉H₂₂N₄
MW	186.3
InChIKey	ZCVAIGPGEINFCX-XHYCVFGXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	2.3399
PSA	80.68
MR	61.0049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	354.01535
PM7_Total_Energy_ev	-2131.89423
PM7_Electronic_Energy_ev	-14272.62883
PM7_Dipole_Debye	10.24503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.372
PM7_LUMO_Energy_ev	-7.285
PM7_COSMO_Area_square_ang	237.07
PM7_COSMO_Volue_cubic_ang	254.95
PM7_Electron_Affinity_ev	7.285
PM7_Ionization_Energy_ev	17.372
PM7_Energy_Gap_ev	10.087
PM7_Global_Hardness_ev	5.0435
PM7_Global_Softness_ev	0.1982750074353128
PM7_Chemical_Potential_ev	-12.3285
PM7_Electronigativity_ev	12.3285
PM7_Back_Donation_Energy_ev	-1.260875
PM7_Electrophilicity_ev	15.068098765738078
OPENEYE_Name	[amino-[[(2~{S})-azocan-1-ium-2-yl]methylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCC1CCCCCC[NH2+]1
Canonical_SMILES	NC(=[NH2])NC[C@@H]1CCCCCC[NH2+]1
InChI	1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/p+2/fC9H22N4/h12-13H,10-11H2/q+2
InChI_3D	1S/C9H21N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12-13H,1-7,10-11H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/E:(10,11)/F:m/E:m/rA:35cCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;d1;s7s8;s1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s10;s11;/rC:4.1088,4.0892,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;2.606,3.2282,0;4.6059,3.2215,0;1.0151,2.4262,0;4.6117,4.9536,0;3.1088,4.0926,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;2.208,1.5829,0;2.1738,3.4797,0;3.0381,2.9768,0;4.3545,2.7894,0;.8857,2.9092,0;5.1117,4.9519,0;4.3632,5.3874,0;2.8603,4.5264,0;5.1059,3.2199,0;1.4481,2.6762,0;
Duplicates	DB13604_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p7_t0.sdf