CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106075_s0 (6370)

Formula C₁₄H₁₇I

MW 312.19

InChIKey XFGVJAQULKIJNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.5801

PSA 0

MR 75.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.74375

PM7_Total_Energy_ev -2172.64448

PM7_Electronic_Energy_ev -14132.27112

PM7_Dipole_Debye 2.82627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 273.11

PM7_COSMO_Volue_cubic_ang 304.6

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.3170470233212237

OPENEYE_Name 1-iodo-4-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene

SMILES c1cc(ccc1CC2=CCC(CC2)C)I

Canonical_SMILES C[C@H]1CCC(=CC1)Cc1ccc(cc1)I

InChI 1/C14H17I/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13/h4,6-9,11H,2-3,5,10H2,1H3

InChI_3D 1S/C14H17I/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13/h4,6-9,11H,2-3,5,10H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:13,9,11,7,10,1,2,3,4,14,12,8,5,6,15/E:(6,7)(8,9)/rA:32cCCCCCCCCCCCCCCIHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s10;s9s11;s12;s5s8;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.8675,-2.4975,0;0,-2,0;-.8675,-3.5027,0;.8675,-2.4975,0;.8675,-3.5027,0;0,-4.0104,0;-1.1275,-5.3488,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-2.2469,0;-1.3597,-3.4149,0;-1.0404,-3.9719,0;1.36,-2.5838,0;1.0376,-2.0273,0;1.0404,-3.9719,0;1.3597,-3.4149,0;.3221,-4.3928,0;-.7451,-5.6709,0;-1.5099,-5.0266,0;-1.4497,-5.7312,0;-.5,-1,0;.5,-1,0;

Duplicates CHEMBL106075_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106075_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106075_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106075_s0.sdf

Formula	C₁₄H₁₇I
MW	312.19
InChIKey	XFGVJAQULKIJNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.5801
PSA	0
MR	75.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.74375
PM7_Total_Energy_ev	-2172.64448
PM7_Electronic_Energy_ev	-14132.27112
PM7_Dipole_Debye	2.82627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	273.11
PM7_COSMO_Volue_cubic_ang	304.6
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.3170470233212237
OPENEYE_Name	1-iodo-4-[[(4~{S})-4-methylcyclohexen-1-yl]methyl]benzene
SMILES	c1cc(ccc1CC2=CCC(CC2)C)I
Canonical_SMILES	C[C@H]1CCC(=CC1)Cc1ccc(cc1)I
InChI	1/C14H17I/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13/h4,6-9,11H,2-3,5,10H2,1H3
InChI_3D	1S/C14H17I/c1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13/h4,6-9,11H,2-3,5,10H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:13,9,11,7,10,1,2,3,4,14,12,8,5,6,15/E:(6,7)(8,9)/rA:32cCCCCCCCCCCCCCCIHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s10;s9s11;s12;s5s8;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.8675,-2.4975,0;0,-2,0;-.8675,-3.5027,0;.8675,-2.4975,0;.8675,-3.5027,0;0,-4.0104,0;-1.1275,-5.3488,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-2.2469,0;-1.3597,-3.4149,0;-1.0404,-3.9719,0;1.36,-2.5838,0;1.0376,-2.0273,0;1.0404,-3.9719,0;1.3597,-3.4149,0;.3221,-4.3928,0;-.7451,-5.6709,0;-1.5099,-5.0266,0;-1.4497,-5.7312,0;-.5,-1,0;.5,-1,0;
Duplicates	CHEMBL106075_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106075_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106075_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106075_s0.sdf