CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48606 (14056)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey FGIVSGPRGVABAB-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.4935

PSA 46.53

MR 67.7488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.82493

PM7_Total_Energy_ev -2889.74892

PM7_Electronic_Energy_ev -18529.21404

PM7_Dipole_Debye 1.25662

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 259.33

PM7_COSMO_Volue_cubic_ang 281.8

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.68281807372176

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

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

Canonical_SMILES OC(=O)OCC1c2ccccc2c2c1cccc2

InChI 1/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/F:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12;s14;d13;s13;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;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;.9296,4.1137,0;2.4666,1.122,0;1.2931,2.4202,0;1.9074,4.3235,0;.259,4.8555,0;.6225,3.162,0;-.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;1.664,2.7555,0;.9222,2.0849,0;.4126,5.3313,0;

Duplicates ChEBI48606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48606.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	FGIVSGPRGVABAB-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.4935
PSA	46.53
MR	67.7488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.82493
PM7_Total_Energy_ev	-2889.74892
PM7_Electronic_Energy_ev	-18529.21404
PM7_Dipole_Debye	1.25662
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	259.33
PM7_COSMO_Volue_cubic_ang	281.8
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.68281807372176
OPENEYE_Name	9~{H}-fluoren-9-ylmethyl hydrogen carbonate
SMILES	c1ccc2c(c1)-c3ccccc3C2COC(=O)O
Canonical_SMILES	OC(=O)OCC1c2ccccc2c2c1cccc2
InChI	1/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/F:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12;s14;d13;s13;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;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;.9296,4.1137,0;2.4666,1.122,0;1.2931,2.4202,0;1.9074,4.3235,0;.259,4.8555,0;.6225,3.162,0;-.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;1.664,2.7555,0;.9222,2.0849,0;.4126,5.3313,0;
Duplicates	ChEBI48606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48606.sdf