CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13604_s0_p0_t1 (11373)

Formula C₉H₂₁N₄

MW 185.29

InChIKey ZCVAIGPGEINFCX-GXQSREQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 2.1257

PSA 81.01

MR 60.0422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.5919

PM7_Total_Energy_ev -2127.87573

PM7_Electronic_Energy_ev -14244.89003

PM7_Dipole_Debye 1.9255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.54

PM7_LUMO_Energy_ev -2.712

PM7_COSMO_Area_square_ang 229.7

PM7_COSMO_Volue_cubic_ang 248.12

PM7_Electron_Affinity_ev 2.712

PM7_Ionization_Energy_ev 12.54

PM7_Energy_Gap_ev 9.828

PM7_Global_Hardness_ev 4.914

PM7_Global_Softness_ev 0.2035002035002035

PM7_Chemical_Potential_ev -7.626

PM7_Electronigativity_ev 7.626

PM7_Back_Donation_Energy_ev -1.2285

PM7_Electrophilicity_ev 5.9173663003663

OPENEYE_Name 2-[[(2~{S})-azocan-1-ium-2-yl]methyl]guanidine

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

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

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+1/fC9H21N4/h12H,10-11H2/q+1

InChI_3D 1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/p+1/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,11,12,13,10/E:(10,11)/F:m/E:m/rA:34cCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;d1s9;s1;s1;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;/rC:2.6117,4.9603,0;;-.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;3.1088,4.0926,0;1.6117,4.9636,0;3.1146,5.8246,0;1.0151,2.4262,0;.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;3.0381,2.9768,0;2.1738,3.4797,0;1.3603,4.5314,0;1.3632,5.3974,0;2.8661,6.2584,0;3.6146,5.8229,0;.8857,2.9092,0;1.4481,2.6762,0;

Duplicates DB13604_s0_p0_t1;DB13604_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t1.sdf

Formula	C₉H₂₁N₄
MW	185.29
InChIKey	ZCVAIGPGEINFCX-GXQSREQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	2.1257
PSA	81.01
MR	60.0422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.5919
PM7_Total_Energy_ev	-2127.87573
PM7_Electronic_Energy_ev	-14244.89003
PM7_Dipole_Debye	1.9255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.54
PM7_LUMO_Energy_ev	-2.712
PM7_COSMO_Area_square_ang	229.7
PM7_COSMO_Volue_cubic_ang	248.12
PM7_Electron_Affinity_ev	2.712
PM7_Ionization_Energy_ev	12.54
PM7_Energy_Gap_ev	9.828
PM7_Global_Hardness_ev	4.914
PM7_Global_Softness_ev	0.2035002035002035
PM7_Chemical_Potential_ev	-7.626
PM7_Electronigativity_ev	7.626
PM7_Back_Donation_Energy_ev	-1.2285
PM7_Electrophilicity_ev	5.9173663003663
OPENEYE_Name	2-[[(2~{S})-azocan-1-ium-2-yl]methyl]guanidine
SMILES	C(=NCC1CCCCCC[NH2+]1)(N)N
Canonical_SMILES	NC(=NC[C@@H]1CCCCCC[NH2+]1)N
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+1/fC9H21N4/h12H,10-11H2/q+1
InChI_3D	1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/p+1/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,11,12,13,10/E:(10,11)/F:m/E:m/rA:34cCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;d1s9;s1;s1;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;/rC:2.6117,4.9603,0;;-.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;3.1088,4.0926,0;1.6117,4.9636,0;3.1146,5.8246,0;1.0151,2.4262,0;.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;3.0381,2.9768,0;2.1738,3.4797,0;1.3603,4.5314,0;1.3632,5.3974,0;2.8661,6.2584,0;3.6146,5.8229,0;.8857,2.9092,0;1.4481,2.6762,0;
Duplicates	DB13604_s0_p0_t1;DB13604_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t1.sdf