CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5557_s0_p7_t0 (2357)

Formula C₁₀H₂₄N₄

MW 200.33

InChIKey ACGDKVXYNVEAGU-IUUOGMSQNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 2.2928

PSA 68.51

MR 65.9062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 348.58464

PM7_Total_Energy_ev -2281.86367

PM7_Electronic_Energy_ev -15856.22114

PM7_Dipole_Debye 12.56644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.083

PM7_LUMO_Energy_ev -7.261

PM7_COSMO_Area_square_ang 254.78

PM7_COSMO_Volue_cubic_ang 278.31

PM7_Electron_Affinity_ev 7.261

PM7_Ionization_Energy_ev 17.083

PM7_Energy_Gap_ev 9.822

PM7_Global_Hardness_ev 4.911

PM7_Global_Softness_ev 0.20362451639177356

PM7_Chemical_Potential_ev -12.172

PM7_Electronigativity_ev 12.172

PM7_Back_Donation_Energy_ev -1.22775

PM7_Electrophilicity_ev 15.084258195886784

OPENEYE_Name [amino-[2-(azocan-1-ium-1-yl)ethylamino]methylene]ammonium

SMILES C(=[NH2+])(N)NCC[NH+]1CCCCCCC1

Canonical_SMILES NC(=[NH2])NCC[NH+]1CCCCCCC1

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+2/fC10H24N4/h13-14H,11-12H2/q+2

InChI_3D 1S/C10H23N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h13H,1-9,11-12H2/p+1

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:m/rA:38nCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;d1;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;s11;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;.5621,4.1165,0;.3032,5.0825,0;1.7174,6.4967,0;1.0151,2.4262,0;.4926,7.7214,0;.0444,6.0484,0;.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;.0791,3.9871,0;1.045,4.246,0;.7862,5.2119,0;-.1797,4.953,0;1.8468,6.0138,0;.8461,8.075,0;.0096,7.8508,0;-.4386,6.1778,0;2.0709,6.8503,0;1.4481,2.6762,0;

Duplicates ChEBI5557_s0_p7_t0;ChEBI51016_m1_s0_p7_t0;ChEBI51017_m1_s0_p7_t0;ChEBI51017_m5_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p7_t0.sdf

Formula	C₁₀H₂₄N₄
MW	200.33
InChIKey	ACGDKVXYNVEAGU-IUUOGMSQNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	2.2928
PSA	68.51
MR	65.9062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	348.58464
PM7_Total_Energy_ev	-2281.86367
PM7_Electronic_Energy_ev	-15856.22114
PM7_Dipole_Debye	12.56644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.083
PM7_LUMO_Energy_ev	-7.261
PM7_COSMO_Area_square_ang	254.78
PM7_COSMO_Volue_cubic_ang	278.31
PM7_Electron_Affinity_ev	7.261
PM7_Ionization_Energy_ev	17.083
PM7_Energy_Gap_ev	9.822
PM7_Global_Hardness_ev	4.911
PM7_Global_Softness_ev	0.20362451639177356
PM7_Chemical_Potential_ev	-12.172
PM7_Electronigativity_ev	12.172
PM7_Back_Donation_Energy_ev	-1.22775
PM7_Electrophilicity_ev	15.084258195886784
OPENEYE_Name	[amino-[2-(azocan-1-ium-1-yl)ethylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCC[NH+]1CCCCCCC1
Canonical_SMILES	NC(=[NH2])NCC[NH+]1CCCCCCC1
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+2/fC10H24N4/h13-14H,11-12H2/q+2
InChI_3D	1S/C10H23N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h13H,1-9,11-12H2/p+1
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:m/rA:38nCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;d1;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;s11;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;.5621,4.1165,0;.3032,5.0825,0;1.7174,6.4967,0;1.0151,2.4262,0;.4926,7.7214,0;.0444,6.0484,0;.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;.0791,3.9871,0;1.045,4.246,0;.7862,5.2119,0;-.1797,4.953,0;1.8468,6.0138,0;.8461,8.075,0;.0096,7.8508,0;-.4386,6.1778,0;2.0709,6.8503,0;1.4481,2.6762,0;
Duplicates	ChEBI5557_s0_p7_t0;ChEBI51016_m1_s0_p7_t0;ChEBI51017_m1_s0_p7_t0;ChEBI51017_m5_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p7_t0.sdf