CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101985_s0 (2136)

Formula C₁₆H₁₉IO₂

MW 370.23

InChIKey UUAJNSLAOHKNRM-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 4

Unbranched_Chain 1

Chiral_Centers 2

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 3.03

logP 4.0302

PSA 37.3

MR 86.1618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.64884

PM7_Total_Energy_ev -3035.62722

PM7_Electronic_Energy_ev -21908.92542

PM7_Dipole_Debye 2.91926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 299.52

PM7_COSMO_Volue_cubic_ang 360.79

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.446191005013408

OPENEYE_Name (2~{S})-2-[(2~{R})-2-hydroxy-2-(2-iodophenyl)ethyl]-5-methyl-cyclohept-4-en-1-one

SMILES c1ccc(c(c1)C(CC2C(=O)CCC(=CC2)C)O)I

Canonical_SMILES CC1=CC[C@H](C(=O)CC1)C[C@H](c1ccccc1I)O

InChI 1/C16H19IO2/c1-11-6-8-12(15(18)9-7-11)10-16(19)13-4-2-3-5-14(13)17/h2-6,12,16,19H,7-10H2,1H3

InChI_3D 1S/C16H19IO2/c1-11-6-8-12(15(18)9-7-11)10-16(19)13-4-2-3-5-14(13)17/h2-6,12,16,19H,7-10H2,1H3/t12-,16+/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,7,11,10,12,15,8,13,5,6,9,16,19,17,18/rA:38cCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s9s11;s9s10;s8;s13;s5s15;d9;s16;s6;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;/rC:6.4819,-3.3295,0;6.5512,-4.3271,0;5.5859,-2.8855,0;5.7159,-4.8864,0;4.7506,-3.4447,0;4.8114,-4.448,0;-.2348,-.9793,0;;2.0268,-1.0034,0;.3849,-1.7722,0;.9067,.4218,0;1.8095,-.0242,0;1.3907,-1.7794,0;-.7742,.6329,0;2.9587,-2.5565,0;3.8547,-3.0006,0;2.9995,-1.2354,0;3.4106,-3.8966,0;3.9805,-5.0044,0;6.8974,-3.0513,0;7.0002,-4.5472,0;5.5535,-2.3865,0;5.7506,-5.3852,0;-.7234,-1.0855,0;.4922,-2.2605,0;-.0675,-1.9851,0;.5998,.8165,0;1.2228,.8092,0;1.925,.4623,0;2.3095,-.0279,0;1.2749,-2.2658,0;-1.0907,.2458,0;-1.1613,.9494,0;-.4577,1.02,0;3.1807,-2.1086,0;2.7366,-3.0045,0;4.0767,-2.5526,0;2.9116,-3.9283,0;

Duplicates CHEMBL101985_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101985_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101985_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101985_s0.sdf

Formula	C₁₆H₁₉IO₂
MW	370.23
InChIKey	UUAJNSLAOHKNRM-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	4
Unbranched_Chain	1
Chiral_Centers	2
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	3.03
logP	4.0302
PSA	37.3
MR	86.1618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.64884
PM7_Total_Energy_ev	-3035.62722
PM7_Electronic_Energy_ev	-21908.92542
PM7_Dipole_Debye	2.91926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	299.52
PM7_COSMO_Volue_cubic_ang	360.79
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.446191005013408
OPENEYE_Name	(2~{S})-2-[(2~{R})-2-hydroxy-2-(2-iodophenyl)ethyl]-5-methyl-cyclohept-4-en-1-one
SMILES	c1ccc(c(c1)C(CC2C(=O)CCC(=CC2)C)O)I
Canonical_SMILES	CC1=CC[C@H](C(=O)CC1)C[C@H](c1ccccc1I)O
InChI	1/C16H19IO2/c1-11-6-8-12(15(18)9-7-11)10-16(19)13-4-2-3-5-14(13)17/h2-6,12,16,19H,7-10H2,1H3
InChI_3D	1S/C16H19IO2/c1-11-6-8-12(15(18)9-7-11)10-16(19)13-4-2-3-5-14(13)17/h2-6,12,16,19H,7-10H2,1H3/t12-,16+/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,7,11,10,12,15,8,13,5,6,9,16,19,17,18/rA:38cCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s9s11;s9s10;s8;s13;s5s15;d9;s16;s6;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;/rC:6.4819,-3.3295,0;6.5512,-4.3271,0;5.5859,-2.8855,0;5.7159,-4.8864,0;4.7506,-3.4447,0;4.8114,-4.448,0;-.2348,-.9793,0;;2.0268,-1.0034,0;.3849,-1.7722,0;.9067,.4218,0;1.8095,-.0242,0;1.3907,-1.7794,0;-.7742,.6329,0;2.9587,-2.5565,0;3.8547,-3.0006,0;2.9995,-1.2354,0;3.4106,-3.8966,0;3.9805,-5.0044,0;6.8974,-3.0513,0;7.0002,-4.5472,0;5.5535,-2.3865,0;5.7506,-5.3852,0;-.7234,-1.0855,0;.4922,-2.2605,0;-.0675,-1.9851,0;.5998,.8165,0;1.2228,.8092,0;1.925,.4623,0;2.3095,-.0279,0;1.2749,-2.2658,0;-1.0907,.2458,0;-1.1613,.9494,0;-.4577,1.02,0;3.1807,-2.1086,0;2.7366,-3.0045,0;4.0767,-2.5526,0;2.9116,-3.9283,0;
Duplicates	CHEMBL101985_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101985_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101985_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101985_s0.sdf