CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01577_p7 (1802)

Formula C₁₀H₁₆N

MW 150.24

InChIKey MYWUZJCMWCOHBA-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 0.8108

PSA 16.61

MR 49.8884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.56407

PM7_Total_Energy_ev -1623.95403

PM7_Electronic_Energy_ev -9591.82941

PM7_Dipole_Debye 12.24011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.584

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 206.9

PM7_COSMO_Volue_cubic_ang 219.23

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 12.584

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -8.25

PM7_Electronigativity_ev 8.25

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 7.852157360406092

OPENEYE_Name methyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(C)[NH2+]C

Canonical_SMILES C[C@@H](Cc1ccccc1)[NH2+]C

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

InChI_3D 1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-2,4.0104,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;

Duplicates DB01577_p7;DB09571_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p7.sdf

Formula	C₁₀H₁₆N
MW	150.24
InChIKey	MYWUZJCMWCOHBA-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	0.8108
PSA	16.61
MR	49.8884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.56407
PM7_Total_Energy_ev	-1623.95403
PM7_Electronic_Energy_ev	-9591.82941
PM7_Dipole_Debye	12.24011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.584
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	206.9
PM7_COSMO_Volue_cubic_ang	219.23
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	12.584
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-8.25
PM7_Electronigativity_ev	8.25
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	7.852157360406092
OPENEYE_Name	methyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH2+]C
Canonical_SMILES	C[C@@H](Cc1ccccc1)[NH2+]C
InChI	1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/fC10H16N/h11H/q+1
InChI_3D	1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-2,4.0104,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;
Duplicates	DB01577_p7;DB09571_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p7.sdf