CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191115 (104979)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey AJKQZRAAQMBNKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.0759

PSA 46.53

MR 66.8328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.383

PM7_Total_Energy_ev -2889.47101

PM7_Electronic_Energy_ev -19013.02075

PM7_Dipole_Debye 2.92363

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 255

PM7_COSMO_Volue_cubic_ang 282.12

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 2.862630206457808

OPENEYE_Name methyl 9-hydroxyfluorene-9-carboxylate

SMILES c1ccc2c(c1)-c3ccccc3C2(C(=O)OC)O

Canonical_SMILES COC(=O)C1(O)c2ccccc2c2c1cccc2

InChI 1/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3

InChI_3D 1S/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12s13;;d13;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s17;/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;1.2931,2.4202,0;2.4666,1.122,0;-.3553,2.9522,0;1.6002,3.3719,0;3.1351,1.8657,0;.3153,2.2104,0;-.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;.0157,3.2875,0;-.7262,2.6169,0;-.6906,3.3231,0;2.9803,2.3411,0;

Duplicates ChEBI191115

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191115.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	AJKQZRAAQMBNKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.0759
PSA	46.53
MR	66.8328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.383
PM7_Total_Energy_ev	-2889.47101
PM7_Electronic_Energy_ev	-19013.02075
PM7_Dipole_Debye	2.92363
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	255
PM7_COSMO_Volue_cubic_ang	282.12
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	2.862630206457808
OPENEYE_Name	methyl 9-hydroxyfluorene-9-carboxylate
SMILES	c1ccc2c(c1)-c3ccccc3C2(C(=O)OC)O
Canonical_SMILES	COC(=O)C1(O)c2ccccc2c2c1cccc2
InChI	1/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3
InChI_3D	1S/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12s13;;d13;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s17;/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;1.2931,2.4202,0;2.4666,1.122,0;-.3553,2.9522,0;1.6002,3.3719,0;3.1351,1.8657,0;.3153,2.2104,0;-.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;.0157,3.2875,0;-.7262,2.6169,0;-.6906,3.3231,0;2.9803,2.3411,0;
Duplicates	ChEBI191115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191115.sdf