CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188983_p7 (103261)

Formula C₁₀H₁₆N

MW 150.24

InChIKey TXOFSCODFRHERQ-XTLJOBFMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 2.21

logP 0.3736

PSA 4.44

MR 49.9827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.96276

PM7_Total_Energy_ev -1623.7392

PM7_Electronic_Energy_ev -9447.22527

PM7_Dipole_Debye 11.76021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.564

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 211.92

PM7_COSMO_Volue_cubic_ang 217.75

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 12.564

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -8.3435

PM7_Electronigativity_ev 8.3435

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 8.247126199502429

OPENEYE_Name dimethyl(2-phenylethyl)ammonium

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

Canonical_SMILES C[NH+](CCc1ccccc1)C

InChI 1/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/p+1/fC10H16N/h11H/q+1

InChI_3D 1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,1,2,3,4,5,9,10,6,11/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;s7s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,4.0104,0;3,3.0104,0;0,3.0104,0;1,3.0104,0;2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;1,3.5104,0;1,2.5104,0;2,2.5104,0;

Duplicates ChEBI188983_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p7.sdf

Formula	C₁₀H₁₆N
MW	150.24
InChIKey	TXOFSCODFRHERQ-XTLJOBFMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	2.21
logP	0.3736
PSA	4.44
MR	49.9827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.96276
PM7_Total_Energy_ev	-1623.7392
PM7_Electronic_Energy_ev	-9447.22527
PM7_Dipole_Debye	11.76021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.564
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	211.92
PM7_COSMO_Volue_cubic_ang	217.75
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	12.564
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-8.3435
PM7_Electronigativity_ev	8.3435
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	8.247126199502429
OPENEYE_Name	dimethyl(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1ccccc1)C
InChI	1/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/p+1/fC10H16N/h11H/q+1
InChI_3D	1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,1,2,3,4,5,9,10,6,11/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;s7s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,4.0104,0;3,3.0104,0;0,3.0104,0;1,3.0104,0;2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;1,3.5104,0;1,2.5104,0;2,2.5104,0;
Duplicates	ChEBI188983_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p7.sdf