CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5557_s0_p0_t1 (2356)

Formula C₁₀H₂₃N₄

MW 199.32

InChIKey ACGDKVXYNVEAGU-YGUIXNFVNA-O

Entry_Date 2023-11-01

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 2

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 79.13

MR 64.9435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.46784

PM7_Total_Energy_ev -2277.30358

PM7_Electronic_Energy_ev -15606.64414

PM7_Dipole_Debye 15.96606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.38

PM7_LUMO_Energy_ev -4.185

PM7_COSMO_Area_square_ang 251.67

PM7_COSMO_Volue_cubic_ang 276.23

PM7_Electron_Affinity_ev 4.185

PM7_Ionization_Energy_ev 11.38

PM7_Energy_Gap_ev 7.195

PM7_Global_Hardness_ev 3.5975

PM7_Global_Softness_ev 0.27797081306462823

PM7_Chemical_Potential_ev -7.7825

PM7_Electronigativity_ev 7.7825

PM7_Back_Donation_Energy_ev -0.899375

PM7_Electrophilicity_ev 8.417971681723419

OPENEYE_Name 2-(azocan-1-yl)ethyl-(diaminomethylene)ammonium

SMILES C(=[NH+]CCN1CCCCCCC1)(N)N

Canonical_SMILES NC(=[NH]CCN1CCCCCCC1)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/h13H,11-12H2/q+1

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

AuxInfo 1/1/N:2,3,4,5,6,10,7,8,9,1,12,13,14,11/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s7s8s9;s1;s1;d1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;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;1.0151,2.4262,0;3.537,6.2524,0;3.7632,4.5352,0;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;1.3184,4.4653,0;2.2423,4.0827,0;3.2326,6.6491,0;4.0327,6.3177,0;4.2589,4.6005,0;3.5719,4.0733,0;1.8585,5.5946,0;

Duplicates ChEBI5557_s0_p0_t1;ChEBI5557_s0_p7_t1;ChEBI51016_m1_s0_p0_t1;ChEBI51016_m1_s0_p7_t1;ChEBI51017_m1_s0_p0_t1;ChEBI51017_m1_s0_p7_t1;ChEBI51017_m5_s0_p0_t1;ChEBI51017_m5_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t1.sdf

Formula	C₁₀H₂₃N₄
MW	199.32
InChIKey	ACGDKVXYNVEAGU-YGUIXNFVNA-O
Entry_Date	2023-11-01
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	2
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	79.13
MR	64.9435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.46784
PM7_Total_Energy_ev	-2277.30358
PM7_Electronic_Energy_ev	-15606.64414
PM7_Dipole_Debye	15.96606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.38
PM7_LUMO_Energy_ev	-4.185
PM7_COSMO_Area_square_ang	251.67
PM7_COSMO_Volue_cubic_ang	276.23
PM7_Electron_Affinity_ev	4.185
PM7_Ionization_Energy_ev	11.38
PM7_Energy_Gap_ev	7.195
PM7_Global_Hardness_ev	3.5975
PM7_Global_Softness_ev	0.27797081306462823
PM7_Chemical_Potential_ev	-7.7825
PM7_Electronigativity_ev	7.7825
PM7_Back_Donation_Energy_ev	-0.899375
PM7_Electrophilicity_ev	8.417971681723419
OPENEYE_Name	2-(azocan-1-yl)ethyl-(diaminomethylene)ammonium
SMILES	C(=[NH+]CCN1CCCCCCC1)(N)N
Canonical_SMILES	NC(=[NH]CCN1CCCCCCC1)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/h13H,11-12H2/q+1
InChI_3D	1S/C10H23N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h13H,1-9,11-12H2
AuxInfo	1/1/N:2,3,4,5,6,10,7,8,9,1,12,13,14,11/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s7s8s9;s1;s1;d1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;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;1.0151,2.4262,0;3.537,6.2524,0;3.7632,4.5352,0;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;1.3184,4.4653,0;2.2423,4.0827,0;3.2326,6.6491,0;4.0327,6.3177,0;4.2589,4.6005,0;3.5719,4.0733,0;1.8585,5.5946,0;
Duplicates	ChEBI5557_s0_p0_t1;ChEBI5557_s0_p7_t1;ChEBI51016_m1_s0_p0_t1;ChEBI51016_m1_s0_p7_t1;ChEBI51017_m1_s0_p0_t1;ChEBI51017_m1_s0_p7_t1;ChEBI51017_m5_s0_p0_t1;ChEBI51017_m5_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5557_s0_p0_t1.sdf