CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5557_s0_p0_t0 (2355)

Formula C₁₀H₂₂N₄

MW 198.31

InChIKey ACGDKVXYNVEAGU-ZUIBBLPGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.8644

PSA 65.14

MR 63.9808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.76557

PM7_Total_Energy_ev -2269.34541

PM7_Electronic_Energy_ev -15346.02475

PM7_Dipole_Debye 5.23262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev 1.756

PM7_COSMO_Area_square_ang 248.88

PM7_COSMO_Volue_cubic_ang 274.02

PM7_Electron_Affinity_ev -1.756

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 10.484

PM7_Global_Hardness_ev 5.242

PM7_Global_Softness_ev 0.19076688286913393

PM7_Chemical_Potential_ev -3.486

PM7_Electronigativity_ev 3.486

PM7_Back_Donation_Energy_ev -1.3105

PM7_Electrophilicity_ev 1.1591182754673788

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

SMILES C(=N)(N)NCCN1CCCCCCC1

Canonical_SMILES NC(=N)NCCN1CCCCCCC1

InChI 1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/f/h11,13H,12H2

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)

AuxInfo 1/1/N:2,3,4,5,6,10,7,8,9,1,11,13,14,12/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:(2,3)(4,5)(7,8)/rA:36nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;w1;s7s8s9;s1;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;/rC:3.1544,5.3285,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.3977,3.3501,0;1.7803,4.274,0;3.7632,4.5352,0;1.0151,2.4262,0;3.537,6.2524,0;2.163,5.1979,0;.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;1.8597,3.1588,0;.9358,3.5414,0;2.2423,4.0827,0;1.3184,4.4653,0;3.5719,4.0733,0;3.2326,6.6491,0;4.0327,6.3177,0;1.8585,5.5946,0;

Duplicates ChEBI5557_s0_p0_t0;ChEBI51016_m1_s0_p0_t0;ChEBI51017_m1_s0_p0_t0;ChEBI51017_m5_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t0.sdf

Formula	C₁₀H₂₂N₄
MW	198.31
InChIKey	ACGDKVXYNVEAGU-ZUIBBLPGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.8644
PSA	65.14
MR	63.9808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.76557
PM7_Total_Energy_ev	-2269.34541
PM7_Electronic_Energy_ev	-15346.02475
PM7_Dipole_Debye	5.23262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	1.756
PM7_COSMO_Area_square_ang	248.88
PM7_COSMO_Volue_cubic_ang	274.02
PM7_Electron_Affinity_ev	-1.756
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	10.484
PM7_Global_Hardness_ev	5.242
PM7_Global_Softness_ev	0.19076688286913393
PM7_Chemical_Potential_ev	-3.486
PM7_Electronigativity_ev	3.486
PM7_Back_Donation_Energy_ev	-1.3105
PM7_Electrophilicity_ev	1.1591182754673788
OPENEYE_Name	1-[2-(azocan-1-yl)ethyl]guanidine
SMILES	C(=N)(N)NCCN1CCCCCCC1
Canonical_SMILES	NC(=N)NCCN1CCCCCCC1
InChI	1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/f/h11,13H,12H2
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)
AuxInfo	1/1/N:2,3,4,5,6,10,7,8,9,1,11,13,14,12/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:(2,3)(4,5)(7,8)/rA:36nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;w1;s7s8s9;s1;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;/rC:3.1544,5.3285,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.3977,3.3501,0;1.7803,4.274,0;3.7632,4.5352,0;1.0151,2.4262,0;3.537,6.2524,0;2.163,5.1979,0;.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;1.8597,3.1588,0;.9358,3.5414,0;2.2423,4.0827,0;1.3184,4.4653,0;3.5719,4.0733,0;3.2326,6.6491,0;4.0327,6.3177,0;1.8585,5.5946,0;
Duplicates	ChEBI5557_s0_p0_t0;ChEBI51016_m1_s0_p0_t0;ChEBI51017_m1_s0_p0_t0;ChEBI51017_m5_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t0.sdf