CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31994 (9961)

Formula C₁₇H₂₁IO₂

MW 384.26

InChIKey YXYXRFVXKCHITA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 5.1087

PSA 26.3

MR 92.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.067

PM7_Total_Energy_ev -3184.35864

PM7_Electronic_Energy_ev -23393.40707

PM7_Dipole_Debye 2.66968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev 0.122

PM7_COSMO_Area_square_ang 326.04

PM7_COSMO_Volue_cubic_ang 404.68

PM7_Electron_Affinity_ev -0.122

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.1041727354461677

OPENEYE_Name phenyl 11-iodoundec-10-ynoate

SMILES C(#CI)CCCCCCCCC(=O)Oc1ccccc1

Canonical_SMILES IC#CCCCCCCCCC(=O)Oc1ccccc1

InChI 1/C17H21IO2/c18-15-11-6-4-2-1-3-5-10-14-17(19)20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10,14H2

InChI_3D 1S/C17H21IO2/c18-15-11-6-4-2-1-3-5-10-14-17(19)20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10,14H2

AuxInfo 1/0/N:16,14,17,12,15,10,3,4,5,13,1,6,7,11,2,8,9,20,18,19/E:(8,9)(12,13)/rA:41nCCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s1;s9;s10;s11;s12;s13;s14;s15s16;d9;s8s9;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.866,12.5104,0;-.866,13.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;-.866,4.5104,0;-.866,10.5104,0;-.866,5.5104,0;-.866,9.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,7.5104,0;-1.7321,3.0104,0;0,3.0104,0;-.866,14.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,11.5104,0;-1.366,11.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,7.5104,0;-.366,7.5104,0;

Duplicates ChEBI31994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31994.sdf

Formula	C₁₇H₂₁IO₂
MW	384.26
InChIKey	YXYXRFVXKCHITA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	5.1087
PSA	26.3
MR	92.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.067
PM7_Total_Energy_ev	-3184.35864
PM7_Electronic_Energy_ev	-23393.40707
PM7_Dipole_Debye	2.66968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	0.122
PM7_COSMO_Area_square_ang	326.04
PM7_COSMO_Volue_cubic_ang	404.68
PM7_Electron_Affinity_ev	-0.122
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.1041727354461677
OPENEYE_Name	phenyl 11-iodoundec-10-ynoate
SMILES	C(#CI)CCCCCCCCC(=O)Oc1ccccc1
Canonical_SMILES	IC#CCCCCCCCCC(=O)Oc1ccccc1
InChI	1/C17H21IO2/c18-15-11-6-4-2-1-3-5-10-14-17(19)20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10,14H2
InChI_3D	1S/C17H21IO2/c18-15-11-6-4-2-1-3-5-10-14-17(19)20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10,14H2
AuxInfo	1/0/N:16,14,17,12,15,10,3,4,5,13,1,6,7,11,2,8,9,20,18,19/E:(8,9)(12,13)/rA:41nCCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s1;s9;s10;s11;s12;s13;s14;s15s16;d9;s8s9;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.866,12.5104,0;-.866,13.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;-.866,4.5104,0;-.866,10.5104,0;-.866,5.5104,0;-.866,9.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,7.5104,0;-1.7321,3.0104,0;0,3.0104,0;-.866,14.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,11.5104,0;-1.366,11.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,7.5104,0;-.366,7.5104,0;
Duplicates	ChEBI31994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31994.sdf