CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36115 (11744)

Formula C₉H₈O

MW 132.16

InChIKey MFJCPDOGFAYSTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

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 1.8

logP 2.1875

PSA 9.23

MR 40.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.19091

PM7_Total_Energy_ev -1507.97223

PM7_Electronic_Energy_ev -7423.384

PM7_Dipole_Debye 0.43799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 163.69

PM7_COSMO_Volue_cubic_ang 162.57

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.2749004888679467

OPENEYE_Name 1~{H}-isochromene

SMILES c1ccc2c(c1)C=COC2

Canonical_SMILES C1=Cc2c(CO1)cccc2

InChI 1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2

InChI_3D 1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,5,6,10/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;s1;s2;s3;s4;s7;s8;s9;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.2833,1.8935,0;2.927,1.8936,0;

Duplicates ChEBI36115

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36115.sdf

Formula	C₉H₈O
MW	132.16
InChIKey	MFJCPDOGFAYSTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
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	1.8
logP	2.1875
PSA	9.23
MR	40.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.19091
PM7_Total_Energy_ev	-1507.97223
PM7_Electronic_Energy_ev	-7423.384
PM7_Dipole_Debye	0.43799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	163.69
PM7_COSMO_Volue_cubic_ang	162.57
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.2749004888679467
OPENEYE_Name	1~{H}-isochromene
SMILES	c1ccc2c(c1)C=COC2
Canonical_SMILES	C1=Cc2c(CO1)cccc2
InChI	1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2
InChI_3D	1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,5,6,10/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;s1;s2;s3;s4;s7;s8;s9;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.2833,1.8935,0;2.927,1.8936,0;
Duplicates	ChEBI36115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36115.sdf