CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09480_s0_p7 (9001)

Formula C₁₂H₁₉IN

MW 304.19

InChIKey ISEHJSHTIVKELA-ATCWEQIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

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 4.4

logP 2.194

PSA 16.61

MR 72.2194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.70131

PM7_Total_Energy_ev -2134.04031

PM7_Electronic_Energy_ev -13839.77894

PM7_Dipole_Debye 23.3853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.879

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 272.66

PM7_COSMO_Volue_cubic_ang 302.96

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 10.879

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 7.240012432841989

OPENEYE_Name [(1~{S})-2-(4-iodophenyl)-1-methyl-ethyl]-isopropyl-ammonium

SMILES c1cc(ccc1CC(C)[NH2+]C(C)C)I

Canonical_SMILES C[C@@H](Cc1ccc(cc1)I)[NH2+]C(C)C

InChI 1/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/fC12H19IN/h14H/q+1

InChI_3D 1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,11,12,5,6,14,13/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCN+IHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7s8;s9s10;s11s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-3,0;-2,-1,0;1,-2,0;0,-1,0;-2,-2,0;0,-2,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3,0;-1.5,-3,0;-2,-3.5,0;-2.5,-1,0;-1.5,-1,0;-2,-.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-1,0;-.5,-1,0;-2.5,-2,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;

Duplicates DB09480_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p7.sdf

Formula	C₁₂H₁₉IN
MW	304.19
InChIKey	ISEHJSHTIVKELA-ATCWEQIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
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	4.4
logP	2.194
PSA	16.61
MR	72.2194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.70131
PM7_Total_Energy_ev	-2134.04031
PM7_Electronic_Energy_ev	-13839.77894
PM7_Dipole_Debye	23.3853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.879
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	272.66
PM7_COSMO_Volue_cubic_ang	302.96
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	10.879
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	7.240012432841989
OPENEYE_Name	[(1~{S})-2-(4-iodophenyl)-1-methyl-ethyl]-isopropyl-ammonium
SMILES	c1cc(ccc1CC(C)[NH2+]C(C)C)I
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)I)[NH2+]C(C)C
InChI	1/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/fC12H19IN/h14H/q+1
InChI_3D	1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,11,12,5,6,14,13/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCN+IHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7s8;s9s10;s11s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-3,0;-2,-1,0;1,-2,0;0,-1,0;-2,-2,0;0,-2,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3,0;-1.5,-3,0;-2,-3.5,0;-2.5,-1,0;-1.5,-1,0;-2,-.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-1,0;-.5,-1,0;-2.5,-2,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;
Duplicates	DB09480_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p7.sdf