CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101486_s0 (1571)

Formula C₁₆H₁₉IO₂

MW 370.23

InChIKey PSKWVJBOXIQLSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.8861

PSA 37.3

MR 85.9018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.78505

PM7_Total_Energy_ev -3034.46412

PM7_Electronic_Energy_ev -21332.5054

PM7_Dipole_Debye 4.22869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 311.35

PM7_COSMO_Volue_cubic_ang 370.65

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.4039766978922716

OPENEYE_Name (4~{S})-4-hydroxy-4-(2-iodophenyl)-1-[(1~{S},2~{R})-2-methyl-2-vinyl-cyclopropyl]butan-1-one

SMILES c1ccc(c(c1)C(CCC(=O)C2CC2(C=C)C)O)I

Canonical_SMILES C=C[C@@]1(C)C[C@@H]1C(=O)CC[C@@H](c1ccccc1I)O

InChI 1/C16H19IO2/c1-3-16(2)10-12(16)15(19)9-8-14(18)11-6-4-5-7-13(11)17/h3-7,12,14,18H,1,8-10H2,2H3

InChI_3D 1S/C16H19IO2/c1-3-16(2)10-12(16)15(19)9-8-14(18)11-6-4-5-7-13(11)17/h3-7,12,14,18H,1,8-10H2,2H3/t12-,14+,16+/m1/s1

AuxInfo 1/0/N:7,13,8,1,2,3,4,15,14,10,5,11,6,16,9,12,19,18,17/rA:38cCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s9s10;s8s10s11;s12;s9;s14;s5s15;d9;s16;s6;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.3861,6.5532,0;5.5216,7.0557,0;4.3375,3.4925,0;3.3583,5.4187,0;4.3427,5.2425,0;4.0034,6.1852,0;2.8816,7.5283,0;3.47,2.995,0;2.6025,2.4976,0;1.735,2.0001,0;5.202,2.9899,0;1.2376,2.8676,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.3846,6.0532,0;6.8199,6.8019,0;5.523,7.5557,0;3.1862,4.9492,0;2.9257,5.6695,0;4.8353,5.3277,0;2.4978,7.2077,0;3.2653,7.8488,0;2.561,7.912,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;2.3538,2.9313,0;1.9837,1.5664,0;1.4888,3.2999,0;

Duplicates CHEMBL101486_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101486_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101486_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101486_s0.sdf

Formula	C₁₆H₁₉IO₂
MW	370.23
InChIKey	PSKWVJBOXIQLSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.8861
PSA	37.3
MR	85.9018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.78505
PM7_Total_Energy_ev	-3034.46412
PM7_Electronic_Energy_ev	-21332.5054
PM7_Dipole_Debye	4.22869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	311.35
PM7_COSMO_Volue_cubic_ang	370.65
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.4039766978922716
OPENEYE_Name	(4~{S})-4-hydroxy-4-(2-iodophenyl)-1-[(1~{S},2~{R})-2-methyl-2-vinyl-cyclopropyl]butan-1-one
SMILES	c1ccc(c(c1)C(CCC(=O)C2CC2(C=C)C)O)I
Canonical_SMILES	C=C[C@@]1(C)C[C@@H]1C(=O)CC[C@@H](c1ccccc1I)O
InChI	1/C16H19IO2/c1-3-16(2)10-12(16)15(19)9-8-14(18)11-6-4-5-7-13(11)17/h3-7,12,14,18H,1,8-10H2,2H3
InChI_3D	1S/C16H19IO2/c1-3-16(2)10-12(16)15(19)9-8-14(18)11-6-4-5-7-13(11)17/h3-7,12,14,18H,1,8-10H2,2H3/t12-,14+,16+/m1/s1
AuxInfo	1/0/N:7,13,8,1,2,3,4,15,14,10,5,11,6,16,9,12,19,18,17/rA:38cCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s9s10;s8s10s11;s12;s9;s14;s5s15;d9;s16;s6;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.3861,6.5532,0;5.5216,7.0557,0;4.3375,3.4925,0;3.3583,5.4187,0;4.3427,5.2425,0;4.0034,6.1852,0;2.8816,7.5283,0;3.47,2.995,0;2.6025,2.4976,0;1.735,2.0001,0;5.202,2.9899,0;1.2376,2.8676,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.3846,6.0532,0;6.8199,6.8019,0;5.523,7.5557,0;3.1862,4.9492,0;2.9257,5.6695,0;4.8353,5.3277,0;2.4978,7.2077,0;3.2653,7.8488,0;2.561,7.912,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;2.3538,2.9313,0;1.9837,1.5664,0;1.4888,3.2999,0;
Duplicates	CHEMBL101486_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101486_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101486_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101486_s0.sdf