CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01170_p7 (1367)

Formula C₁₀H₂₃N₄

MW 199.32

InChIKey ACGDKVXYNVEAGU-USCLBUEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 2.0786

PSA 68.84

MR 64.9435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.65956

PM7_Total_Energy_ev -2277.38394

PM7_Electronic_Energy_ev -15629.47635

PM7_Dipole_Debye 1.96978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.86

PM7_LUMO_Energy_ev -3.354

PM7_COSMO_Area_square_ang 250.72

PM7_COSMO_Volue_cubic_ang 273.41

PM7_Electron_Affinity_ev 3.354

PM7_Ionization_Energy_ev 11.86

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -7.607

PM7_Electronigativity_ev 7.607

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 6.803015400893487

OPENEYE_Name 2-[2-(azocan-1-ium-1-yl)ethyl]guanidine

SMILES C(=NCC[NH+]1CCCCCCC1)(N)N

Canonical_SMILES NC(=NCC[NH+]1CCCCCCC1)N

InChI 1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+1/fC10H23N4/h14H,11-12H2/q+1

InChI_3D 1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+1

AuxInfo 1/1/N:2,3,4,5,6,9,7,8,10,1,13,14,11,12/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;d1s9;s7s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s12;/rC:.7514,6.7555,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;.3032,5.0825,0;.5621,4.1165,0;.0444,6.0484,0;1.0151,2.4262,0;.4926,7.7214,0;1.7174,6.4967,0;.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;1.9773,2.1478,0;2.208,1.5829,0;-.1797,4.953,0;.7862,5.2119,0;1.045,4.246,0;.0791,3.9871,0;.0096,7.8508,0;.8461,8.075,0;2.0709,6.8503,0;1.8468,6.0138,0;1.4481,2.6762,0;

Duplicates DB01170_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01170_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01170_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01170_p7.sdf

Formula	C₁₀H₂₃N₄
MW	199.32
InChIKey	ACGDKVXYNVEAGU-USCLBUEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	2.0786
PSA	68.84
MR	64.9435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.65956
PM7_Total_Energy_ev	-2277.38394
PM7_Electronic_Energy_ev	-15629.47635
PM7_Dipole_Debye	1.96978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.86
PM7_LUMO_Energy_ev	-3.354
PM7_COSMO_Area_square_ang	250.72
PM7_COSMO_Volue_cubic_ang	273.41
PM7_Electron_Affinity_ev	3.354
PM7_Ionization_Energy_ev	11.86
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-7.607
PM7_Electronigativity_ev	7.607
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	6.803015400893487
OPENEYE_Name	2-[2-(azocan-1-ium-1-yl)ethyl]guanidine
SMILES	C(=NCC[NH+]1CCCCCCC1)(N)N
Canonical_SMILES	NC(=NCC[NH+]1CCCCCCC1)N
InChI	1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+1/fC10H23N4/h14H,11-12H2/q+1
InChI_3D	1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+1
AuxInfo	1/1/N:2,3,4,5,6,9,7,8,10,1,13,14,11,12/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;d1s9;s7s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s12;/rC:.7514,6.7555,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;.3032,5.0825,0;.5621,4.1165,0;.0444,6.0484,0;1.0151,2.4262,0;.4926,7.7214,0;1.7174,6.4967,0;.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;1.9773,2.1478,0;2.208,1.5829,0;-.1797,4.953,0;.7862,5.2119,0;1.045,4.246,0;.0791,3.9871,0;.0096,7.8508,0;.8461,8.075,0;2.0709,6.8503,0;1.8468,6.0138,0;1.4481,2.6762,0;
Duplicates	DB01170_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01170_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01170_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01170_p7.sdf