CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183261 (98089)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey YAAKMFJUGUOGOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.5819

PSA 35.53

MR 72.069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.04945

PM7_Total_Energy_ev -3039.32709

PM7_Electronic_Energy_ev -20314.39192

PM7_Dipole_Debye 0.36465

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 279.83

PM7_COSMO_Volue_cubic_ang 302.87

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.5882760466222643

OPENEYE_Name 9~{H}-fluoren-9-ylmethyl methyl carbonate

SMILES c1ccc2c(c1)-c3ccccc3C2COC(=O)OC

Canonical_SMILES COC(=O)OCC1c2ccccc2c2c1cccc2

InChI 1/C16H14O3/c1-18-16(17)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3

InChI_3D 1S/C16H14O3/c1-18-16(17)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,16,9,10,11,12,14,13,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12;;s14;d13;s13s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.328,3.5122,0;2.4666,1.122,0;1.1665,4.797,0;1.796,1.8638,0;3.0698,4.1827,0;1.3763,3.8193,0;2.5378,2.5344,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;1.6554,4.902,0;.6776,4.6921,0;1.0616,5.2859,0;1.4251,1.5285,0;1.4607,2.2347,0;

Duplicates ChEBI183261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183261.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	YAAKMFJUGUOGOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.5819
PSA	35.53
MR	72.069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.04945
PM7_Total_Energy_ev	-3039.32709
PM7_Electronic_Energy_ev	-20314.39192
PM7_Dipole_Debye	0.36465
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	279.83
PM7_COSMO_Volue_cubic_ang	302.87
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.5882760466222643
OPENEYE_Name	9~{H}-fluoren-9-ylmethyl methyl carbonate
SMILES	c1ccc2c(c1)-c3ccccc3C2COC(=O)OC
Canonical_SMILES	COC(=O)OCC1c2ccccc2c2c1cccc2
InChI	1/C16H14O3/c1-18-16(17)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3
InChI_3D	1S/C16H14O3/c1-18-16(17)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,16,9,10,11,12,14,13,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12;;s14;d13;s13s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.328,3.5122,0;2.4666,1.122,0;1.1665,4.797,0;1.796,1.8638,0;3.0698,4.1827,0;1.3763,3.8193,0;2.5378,2.5344,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;1.6554,4.902,0;.6776,4.6921,0;1.0616,5.2859,0;1.4251,1.5285,0;1.4607,2.2347,0;
Duplicates	ChEBI183261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183261.sdf