CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194986_p7 (108185)

Formula C₁₄H₁₉N₂

MW 215.32

InChIKey GJFNRSDCSTVPCJ-CLDOZSDFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 1.6818

PSA 7.68

MR 72.6397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.70895

PM7_Total_Energy_ev -2341.52788

PM7_Electronic_Energy_ev -17097.68298

PM7_Dipole_Debye 5.00958

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.207

PM7_LUMO_Energy_ev -4.473

PM7_COSMO_Area_square_ang 249.64

PM7_COSMO_Volue_cubic_ang 290.84

PM7_Electron_Affinity_ev 4.473

PM7_Ionization_Energy_ev 12.207

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -8.34

PM7_Electronigativity_ev 8.34

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 8.993483320403413

OPENEYE_Name [8-(dimethylamino)-1-naphthyl]-dimethyl-ammonium

SMILES c1cc2cccc(c2c(c1)[NH+](C)C)N(C)C

Canonical_SMILES CN(c1cccc2c1c(ccc2)[NH+](C)C)C

InChI 1/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3/p+1/fC14H19N2/h15H/q+1

InChI_3D 1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3/p+1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,7,9,10,8,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;;;s9s11s12;s10s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;-.1321,3.2635,0;.8679,4.2635,0;3.4632,3.0147,0;1.7312,3.0101,0;.8679,3.2635,0;2.5985,2.5124,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;-.1321,2.7635,0;-.1321,3.7635,0;-.6321,3.2635,0;.3679,4.2635,0;1.3679,4.2635,0;.8679,4.7635,0;3.7144,2.5824,0;3.8956,3.2659,0;3.2121,3.4471,0;1.98,3.4438,0;1.4823,2.5764,0;1.2975,3.2589,0;1.3679,3.2635,0;

Duplicates ChEBI194986_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p7.sdf

Formula	C₁₄H₁₉N₂
MW	215.32
InChIKey	GJFNRSDCSTVPCJ-CLDOZSDFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	1.6818
PSA	7.68
MR	72.6397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.70895
PM7_Total_Energy_ev	-2341.52788
PM7_Electronic_Energy_ev	-17097.68298
PM7_Dipole_Debye	5.00958
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.207
PM7_LUMO_Energy_ev	-4.473
PM7_COSMO_Area_square_ang	249.64
PM7_COSMO_Volue_cubic_ang	290.84
PM7_Electron_Affinity_ev	4.473
PM7_Ionization_Energy_ev	12.207
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-8.34
PM7_Electronigativity_ev	8.34
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	8.993483320403413
OPENEYE_Name	[8-(dimethylamino)-1-naphthyl]-dimethyl-ammonium
SMILES	c1cc2cccc(c2c(c1)[NH+](C)C)N(C)C
Canonical_SMILES	CN(c1cccc2c1c(ccc2)[NH+](C)C)C
InChI	1/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3/p+1/fC14H19N2/h15H/q+1
InChI_3D	1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3/p+1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,7,9,10,8,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;;;s9s11s12;s10s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;-.1321,3.2635,0;.8679,4.2635,0;3.4632,3.0147,0;1.7312,3.0101,0;.8679,3.2635,0;2.5985,2.5124,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;-.1321,2.7635,0;-.1321,3.7635,0;-.6321,3.2635,0;.3679,4.2635,0;1.3679,4.2635,0;.8679,4.7635,0;3.7144,2.5824,0;3.8956,3.2659,0;3.2121,3.4471,0;1.98,3.4438,0;1.4823,2.5764,0;1.2975,3.2589,0;1.3679,3.2635,0;
Duplicates	ChEBI194986_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p7.sdf