CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33998 (10595)

Formula C₁₀H₈O

MW 144.17

InChIKey XQIJIALOJPIKGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.1533

PSA 12.53

MR 43.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.27159

PM7_Total_Energy_ev -1629.52233

PM7_Electronic_Energy_ev -8372.80877

PM7_Dipole_Debye 1.98854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 173.46

PM7_COSMO_Volue_cubic_ang 175.61

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 2.752758484227309

OPENEYE_Name (1~{a}~{S},7~{b}~{R})-1~{a},7~{b}-dihydronaphtho[1,2-b]oxirene

SMILES c1ccc2c(c1)C=CC3C2O3

Canonical_SMILES c1ccc2c(c1)[C@H]1O[C@H]1C=C2

InChI 1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H

InChI_3D 1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9,11/rA:19cCCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;s9s10;s1;s2;s3;s4;s7;s8;s9;s10;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5066,0;1.7368,-.0104,0;1.7426,.9967,0;2.6012,-.5162,0;3.4769,-.0205,0;2.6129,1.4979,0;3.4782,.9874,0;3.4876,1.992,0;-.4343,-.2478,0;-.4272,1.2567,0;.86,-1.0043,0;.8754,2.0066,0;2.5976,-1.0162,0;3.9087,-.2726,0;2.3652,1.9322,0;3.9782,.9847,0;

Duplicates ChEBI33998;ChEBI34001;ChEBI52431_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33998.sdf

Formula	C₁₀H₈O
MW	144.17
InChIKey	XQIJIALOJPIKGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.1533
PSA	12.53
MR	43.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.27159
PM7_Total_Energy_ev	-1629.52233
PM7_Electronic_Energy_ev	-8372.80877
PM7_Dipole_Debye	1.98854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	173.46
PM7_COSMO_Volue_cubic_ang	175.61
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	2.752758484227309
OPENEYE_Name	(1~{a}~{S},7~{b}~{R})-1~{a},7~{b}-dihydronaphtho[1,2-b]oxirene
SMILES	c1ccc2c(c1)C=CC3C2O3
Canonical_SMILES	c1ccc2c(c1)[C@H]1O[C@H]1C=C2
InChI	1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H
InChI_3D	1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9,11/rA:19cCCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;s9s10;s1;s2;s3;s4;s7;s8;s9;s10;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5066,0;1.7368,-.0104,0;1.7426,.9967,0;2.6012,-.5162,0;3.4769,-.0205,0;2.6129,1.4979,0;3.4782,.9874,0;3.4876,1.992,0;-.4343,-.2478,0;-.4272,1.2567,0;.86,-1.0043,0;.8754,2.0066,0;2.5976,-1.0162,0;3.9087,-.2726,0;2.3652,1.9322,0;3.9782,.9847,0;
Duplicates	ChEBI33998;ChEBI34001;ChEBI52431_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33998.sdf