CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31768_m2 (9762)

Formula C₁₆H₂₀N

MW 226.34

InChIKey YEJZJVJJPVZXGX-VCJIPPQQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 2.1149

PSA 4.44

MR 74.4697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.2025

PM7_Total_Energy_ev -2414.53534

PM7_Electronic_Energy_ev -17521.39257

PM7_Dipole_Debye 5.90239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.806

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 273.89

PM7_COSMO_Volue_cubic_ang 315.14

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 12.806

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -8.3435

PM7_Electronigativity_ev 8.3435

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 7.799887086834734

OPENEYE_Name [(1~{R})-1,2-diphenylethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(c2ccccc2)[NH+](C)C

Canonical_SMILES C[NH+]([C@@H](c1ccccc1)Cc1ccccc1)C

InChI 1/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/p+1/fC16H20N/h17H/q+1

InChI_3D 1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,11,12,16,17/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12s15;s13s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-1,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.1325,7.0233,0;-1.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.1325,6.0181,0;-1.8675,6.0181,0;0,2.0104,0;-1,5.5104,0;-2,2.7604,0;-3,3.7604,0;0,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,-.5,0;-1,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.3001,7.2739,0;-2.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3012,5.7694,0;-2.3012,5.7694,0;-1.5,2.7604,0;-2.5,2.7604,0;-2,2.2604,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;0,4.2604,0;.5,3.7604,0;-1,3.2604,0;-2,4.2604,0;

Duplicates ChEBI31768_m2;ChEBI134927_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31768_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31768_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31768_m2.sdf

Formula	C₁₆H₂₀N
MW	226.34
InChIKey	YEJZJVJJPVZXGX-VCJIPPQQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	2.1149
PSA	4.44
MR	74.4697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.2025
PM7_Total_Energy_ev	-2414.53534
PM7_Electronic_Energy_ev	-17521.39257
PM7_Dipole_Debye	5.90239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.806
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	273.89
PM7_COSMO_Volue_cubic_ang	315.14
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	12.806
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-8.3435
PM7_Electronigativity_ev	8.3435
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	7.799887086834734
OPENEYE_Name	[(1~{R})-1,2-diphenylethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(c2ccccc2)[NH+](C)C
Canonical_SMILES	C[NH+]([C@@H](c1ccccc1)Cc1ccccc1)C
InChI	1/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/p+1/fC16H20N/h17H/q+1
InChI_3D	1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,11,12,16,17/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12s15;s13s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-1,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.1325,7.0233,0;-1.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.1325,6.0181,0;-1.8675,6.0181,0;0,2.0104,0;-1,5.5104,0;-2,2.7604,0;-3,3.7604,0;0,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,-.5,0;-1,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.3001,7.2739,0;-2.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3012,5.7694,0;-2.3012,5.7694,0;-1.5,2.7604,0;-2.5,2.7604,0;-2,2.2604,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;0,4.2604,0;.5,3.7604,0;-1,3.2604,0;-2,4.2604,0;
Duplicates	ChEBI31768_m2;ChEBI134927_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31768_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31768_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31768_m2.sdf