CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190770 (104665)

Formula C₁₀H₈O₂

MW 160.17

InChIKey IHEBZQKYPSMVBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 2.04

logP 2.5053

PSA 30.21

MR 45.6835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.8612

PM7_Total_Energy_ev -1924.75685

PM7_Electronic_Energy_ev -9783.5976

PM7_Dipole_Debye 4.92433

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 187.92

PM7_COSMO_Volue_cubic_ang 191.57

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.3315775884327397

OPENEYE_Name 4-methylcyclopenta[c]pyran-7-carbaldehyde

SMILES c1cc(c-2cocc(c12)C)C=O

Canonical_SMILES O=Cc1ccc2c1cocc2C

InChI 1/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

InChI_3D 1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

AuxInfo 1/0/N:10,2,1,9,4,3,8,7,5,6,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:s1;;;d1;d3s5;d2s6;d4s5;s7;s8;d9;s3s4;s1;s2;s3;s4;s9;s10;s10;s10;/rC:2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.868,.5079,0;3.0028,-2.2695,0;.868,1.5079,0;2.3336,-3.0126,0;0,-1.0058,0;2.8483,.7865,0;3.7858,-.5036,0;.8677,-2.0037,0;-.4337,.2487,0;3.4918,-2.3735,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;

Duplicates ChEBI190770

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190770.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190770.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190770.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	IHEBZQKYPSMVBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	2.04
logP	2.5053
PSA	30.21
MR	45.6835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.8612
PM7_Total_Energy_ev	-1924.75685
PM7_Electronic_Energy_ev	-9783.5976
PM7_Dipole_Debye	4.92433
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	187.92
PM7_COSMO_Volue_cubic_ang	191.57
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.3315775884327397
OPENEYE_Name	4-methylcyclopenta[c]pyran-7-carbaldehyde
SMILES	c1cc(c-2cocc(c12)C)C=O
Canonical_SMILES	O=Cc1ccc2c1cocc2C
InChI	1/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3
InChI_3D	1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3
AuxInfo	1/0/N:10,2,1,9,4,3,8,7,5,6,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:s1;;;d1;d3s5;d2s6;d4s5;s7;s8;d9;s3s4;s1;s2;s3;s4;s9;s10;s10;s10;/rC:2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.868,.5079,0;3.0028,-2.2695,0;.868,1.5079,0;2.3336,-3.0126,0;0,-1.0058,0;2.8483,.7865,0;3.7858,-.5036,0;.8677,-2.0037,0;-.4337,.2487,0;3.4918,-2.3735,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;
Duplicates	ChEBI190770
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190770.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190770.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190770.sdf