CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189182_p7 (103430)

Formula C₁₄H₁₈N

MW 200.3

InChIKey MUSKTCTZFQZRIL-SXPMKPGSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.4028

PSA 27.64

MR 67.3381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.512

PM7_Total_Energy_ev -2142.44834

PM7_Electronic_Energy_ev -14455.17381

PM7_Dipole_Debye 17.03807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.226

PM7_LUMO_Energy_ev -3.515

PM7_COSMO_Area_square_ang 246.76

PM7_COSMO_Volue_cubic_ang 273.64

PM7_Electron_Affinity_ev 3.515

PM7_Ionization_Energy_ev 11.226

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -7.3705

PM7_Electronigativity_ev 7.3705

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 7.045035695759305

OPENEYE_Name [1,1-dimethyl-2-(2-naphthyl)ethyl]ammonium

SMILES c1ccc2cc(ccc2c1)CC(C)(C)[NH3+]

Canonical_SMILES CC(Cc1ccc2c(c1)cccc2)([NH3+])C

InChI 1/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3/p+1/fC14H18N/h15H/q+1

InChI_3D 1S/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,3,4,6,5,7,13,10,8,9,14,15/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.705,2.8743,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2053,2.0084,0;5.7055,1.1425,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.2721,2.6241,0;5.138,3.1244,0;4.4549,3.3072,0;6.3213,2.0757,0;5.8211,2.9415,0;6.5041,2.7587,0;4.0893,1.9411,0;4.5895,1.0752,0;6.1385,1.3926,0;5.2726,.8924,0;5.9556,.7095,0;

Duplicates ChEBI189182_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p7.sdf

Formula	C₁₄H₁₈N
MW	200.3
InChIKey	MUSKTCTZFQZRIL-SXPMKPGSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.4028
PSA	27.64
MR	67.3381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.512
PM7_Total_Energy_ev	-2142.44834
PM7_Electronic_Energy_ev	-14455.17381
PM7_Dipole_Debye	17.03807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.226
PM7_LUMO_Energy_ev	-3.515
PM7_COSMO_Area_square_ang	246.76
PM7_COSMO_Volue_cubic_ang	273.64
PM7_Electron_Affinity_ev	3.515
PM7_Ionization_Energy_ev	11.226
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-7.3705
PM7_Electronigativity_ev	7.3705
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	7.045035695759305
OPENEYE_Name	[1,1-dimethyl-2-(2-naphthyl)ethyl]ammonium
SMILES	c1ccc2cc(ccc2c1)CC(C)(C)[NH3+]
Canonical_SMILES	CC(Cc1ccc2c(c1)cccc2)([NH3+])C
InChI	1/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3/p+1/fC14H18N/h15H/q+1
InChI_3D	1S/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,3,4,6,5,7,13,10,8,9,14,15/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.705,2.8743,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2053,2.0084,0;5.7055,1.1425,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.2721,2.6241,0;5.138,3.1244,0;4.4549,3.3072,0;6.3213,2.0757,0;5.8211,2.9415,0;6.5041,2.7587,0;4.0893,1.9411,0;4.5895,1.0752,0;6.1385,1.3926,0;5.2726,.8924,0;5.9556,.7095,0;
Duplicates	ChEBI189182_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p7.sdf