CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31973_m3_p0 (9942)

Formula C₁₆H₂₂N₂

MW 242.36

InChIKey JUHORIMYRDESRB-IHKIFECANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 0.5136

PSA 33.22

MR 78.4348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 413.64627

PM7_Total_Energy_ev -2617.83116

PM7_Electronic_Energy_ev -17816.74117

PM7_Dipole_Debye 0.03008

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -15.393

PM7_LUMO_Energy_ev -7.729

PM7_COSMO_Area_square_ang 317.4

PM7_COSMO_Volue_cubic_ang 333.28

PM7_Electron_Affinity_ev 7.729

PM7_Ionization_Energy_ev 15.393

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -11.561

PM7_Electronigativity_ev 11.561

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 17.439551278705636

OPENEYE_Name benzyl-[2-(benzylammonio)ethyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CC[NH2+]Cc2ccccc2

Canonical_SMILES [NH2+](Cc1ccccc1)CC[NH2+]Cc1ccccc1

InChI 1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2/fC16H22N2/h17-18H/q+2

InChI_3D 1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,11,12,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;0,11.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,10.5233,0;-.8675,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5181,0;-.8675,9.5181,0;0,2.0104,0;0,9.0104,0;0,3.0104,0;0,8.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,-.5,0;0,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,10.7739,0;-1.3002,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.2694,0;-1.3012,9.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;

Duplicates ChEBI31973_m3_p0;ChEBI51343_m3_p0;ChEBI51345_p0;ChEBI51351_m3_p0;ChEBI51352_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p0.sdf

Formula	C₁₆H₂₂N₂
MW	242.36
InChIKey	JUHORIMYRDESRB-IHKIFECANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	0.5136
PSA	33.22
MR	78.4348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	413.64627
PM7_Total_Energy_ev	-2617.83116
PM7_Electronic_Energy_ev	-17816.74117
PM7_Dipole_Debye	0.03008
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-15.393
PM7_LUMO_Energy_ev	-7.729
PM7_COSMO_Area_square_ang	317.4
PM7_COSMO_Volue_cubic_ang	333.28
PM7_Electron_Affinity_ev	7.729
PM7_Ionization_Energy_ev	15.393
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-11.561
PM7_Electronigativity_ev	11.561
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	17.439551278705636
OPENEYE_Name	benzyl-[2-(benzylammonio)ethyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CC[NH2+]Cc2ccccc2
Canonical_SMILES	[NH2+](Cc1ccccc1)CC[NH2+]Cc1ccccc1
InChI	1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2/fC16H22N2/h17-18H/q+2
InChI_3D	1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,11,12,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;0,11.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,10.5233,0;-.8675,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5181,0;-.8675,9.5181,0;0,2.0104,0;0,9.0104,0;0,3.0104,0;0,8.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,-.5,0;0,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,10.7739,0;-1.3002,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.2694,0;-1.3012,9.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;
Duplicates	ChEBI31973_m3_p0;ChEBI51343_m3_p0;ChEBI51345_p0;ChEBI51351_m3_p0;ChEBI51352_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p0.sdf