CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36441 (11837)

Formula C₁₃H₁₀O

MW 182.22

InChIKey WANKCLVBRDARAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.3062

PSA 9.23

MR 57.077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.18672

PM7_Total_Energy_ev -2025.68146

PM7_Electronic_Energy_ev -11800.8842

PM7_Dipole_Debye 1.10032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 210.63

PM7_COSMO_Volue_cubic_ang 218.39

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 2.6575514933405087

OPENEYE_Name 3~{H}-xanthene

SMILES c1ccc2c(c1)C=C3C=CCC=C3O2

Canonical_SMILES C1=CC2=Cc3c(OC2=CC1)cccc3

InChI 1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2

InChI_3D 1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2

AuxInfo 1/0/N:1,9,2,13,3,8,4,10,7,5,11,6,12,14/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;;d7s8;d10s11;s9s10;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;2.6012,.5067,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;2.5999,1.0067,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;5.7083,-.9188,0;5.3861,-1.4754,0;

Duplicates ChEBI36441

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36441.sdf

Formula	C₁₃H₁₀O
MW	182.22
InChIKey	WANKCLVBRDARAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.3062
PSA	9.23
MR	57.077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.18672
PM7_Total_Energy_ev	-2025.68146
PM7_Electronic_Energy_ev	-11800.8842
PM7_Dipole_Debye	1.10032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	210.63
PM7_COSMO_Volue_cubic_ang	218.39
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	2.6575514933405087
OPENEYE_Name	3~{H}-xanthene
SMILES	c1ccc2c(c1)C=C3C=CCC=C3O2
Canonical_SMILES	C1=CC2=Cc3c(OC2=CC1)cccc3
InChI	1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2
InChI_3D	1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2
AuxInfo	1/0/N:1,9,2,13,3,8,4,10,7,5,11,6,12,14/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;;d7s8;d10s11;s9s10;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;2.6012,.5067,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;2.5999,1.0067,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;5.7083,-.9188,0;5.3861,-1.4754,0;
Duplicates	ChEBI36441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36441.sdf