CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09480_s0_p0 (9000)

Formula C₁₂H₁₈IN

MW 303.19

InChIKey ISEHJSHTIVKELA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.6111

PSA 12.03

MR 70.9617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.96995

PM7_Total_Energy_ev -2126.77697

PM7_Electronic_Energy_ev -13538.38345

PM7_Dipole_Debye 2.75795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 271.39

PM7_COSMO_Volue_cubic_ang 300.24

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.34695418385386

OPENEYE_Name (2~{S})-1-(4-iodophenyl)-~{N}-isopropyl-propan-2-amine

SMILES c1cc(ccc1CC(C)NC(C)C)I

Canonical_SMILES C[C@@H](Cc1ccc(cc1)I)NC(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

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/t10-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,11,12,5,6,14,13/E:(1,2)(4,5)(6,7)/rA:32cCCCCCCCCCCCCNIHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.366,-2.366,0;2,-3.7321,0;-1,-2,0;0,-1,0;1.5,-2.866,0;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;2.616,-2.799,0;2.116,-1.933,0;2.799,-2.116,0;2.433,-3.4821,0;1.567,-3.9821,0;2.25,-4.1651,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;1.067,-3.116,0;0,-2.5,0;1.25,-1.567,0;

Duplicates DB09480_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p0.sdf

Formula	C₁₂H₁₈IN
MW	303.19
InChIKey	ISEHJSHTIVKELA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.6111
PSA	12.03
MR	70.9617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.96995
PM7_Total_Energy_ev	-2126.77697
PM7_Electronic_Energy_ev	-13538.38345
PM7_Dipole_Debye	2.75795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	271.39
PM7_COSMO_Volue_cubic_ang	300.24
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.34695418385386
OPENEYE_Name	(2~{S})-1-(4-iodophenyl)-~{N}-isopropyl-propan-2-amine
SMILES	c1cc(ccc1CC(C)NC(C)C)I
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)I)NC(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
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/t10-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,11,12,5,6,14,13/E:(1,2)(4,5)(6,7)/rA:32cCCCCCCCCCCCCNIHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.366,-2.366,0;2,-3.7321,0;-1,-2,0;0,-1,0;1.5,-2.866,0;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;2.616,-2.799,0;2.116,-1.933,0;2.799,-2.116,0;2.433,-3.4821,0;1.567,-3.9821,0;2.25,-4.1651,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;1.067,-3.116,0;0,-2.5,0;1.25,-1.567,0;
Duplicates	DB09480_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09480_s0_p0.sdf