CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00191_p7 (118)

Formula C₁₀H₁₆N

MW 150.24

InChIKey DHHVAGZRUROJKS-XTLJOBFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

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 2.25

logP 1.2496

PSA 27.64

MR 49.8321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.02903

PM7_Total_Energy_ev -1624.2745

PM7_Electronic_Energy_ev -9766.49983

PM7_Dipole_Debye 12.60447

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.619

PM7_LUMO_Energy_ev -3.582

PM7_COSMO_Area_square_ang 200.95

PM7_COSMO_Volue_cubic_ang 218.28

PM7_Electron_Affinity_ev 3.582

PM7_Ionization_Energy_ev 12.619

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -8.1005

PM7_Electronigativity_ev 8.1005

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 7.261049048356756

OPENEYE_Name (1,1-dimethyl-2-phenyl-ethyl)ammonium

SMILES c1ccc(cc1)CC(C)(C)[NH3+]

Canonical_SMILES CC(Cc1ccccc1)([NH3+])C

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

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

AuxInfo 1/1/N:7,8,1,2,3,4,5,9,6,10,11/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;

Duplicates DB00191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p7.sdf

Formula	C₁₀H₁₆N
MW	150.24
InChIKey	DHHVAGZRUROJKS-XTLJOBFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
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	2.25
logP	1.2496
PSA	27.64
MR	49.8321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.02903
PM7_Total_Energy_ev	-1624.2745
PM7_Electronic_Energy_ev	-9766.49983
PM7_Dipole_Debye	12.60447
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.619
PM7_LUMO_Energy_ev	-3.582
PM7_COSMO_Area_square_ang	200.95
PM7_COSMO_Volue_cubic_ang	218.28
PM7_Electron_Affinity_ev	3.582
PM7_Ionization_Energy_ev	12.619
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-8.1005
PM7_Electronigativity_ev	8.1005
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	7.261049048356756
OPENEYE_Name	(1,1-dimethyl-2-phenyl-ethyl)ammonium
SMILES	c1ccc(cc1)CC(C)(C)[NH3+]
Canonical_SMILES	CC(Cc1ccccc1)([NH3+])C
InChI	1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1/fC10H16N/h11H/q+1
InChI_3D	1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,1,2,3,4,5,9,6,10,11/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;
Duplicates	DB00191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p7.sdf