CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33225 (10549)

Formula C₉H₁₀O

MW 134.18

InChIKey HEBMCVBCEDMUOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

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 1.56

logP 1.7593

PSA 9.23

MR 40.152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.79373

PM7_Total_Energy_ev -1535.51711

PM7_Electronic_Energy_ev -7913.42747

PM7_Dipole_Debye 1.38424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 168.11

PM7_COSMO_Volue_cubic_ang 167.53

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 9.57

PM7_Global_Hardness_ev 4.785

PM7_Global_Softness_ev 0.2089864158829676

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -1.19625

PM7_Electrophilicity_ev 2.2255198537095087

OPENEYE_Name isochromane

SMILES c1ccc2c(c1)CCOC2

Canonical_SMILES O1CCc2c(C1)cccc2

InChI 1/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2

InChI_3D 1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2

AuxInfo 1/0/N:1,2,3,4,7,9,8,5,6,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s1;s2;s3;s4;s7;s7;s8;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;2.6052,1.5109,0;3.4761,-.0036,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;2.2833,1.8935,0;2.927,1.8936,0;3.9687,.0821,0;3.6456,-.474,0;

Duplicates ChEBI33225

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33225.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	HEBMCVBCEDMUOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
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	1.56
logP	1.7593
PSA	9.23
MR	40.152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.79373
PM7_Total_Energy_ev	-1535.51711
PM7_Electronic_Energy_ev	-7913.42747
PM7_Dipole_Debye	1.38424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	168.11
PM7_COSMO_Volue_cubic_ang	167.53
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	9.57
PM7_Global_Hardness_ev	4.785
PM7_Global_Softness_ev	0.2089864158829676
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-1.19625
PM7_Electrophilicity_ev	2.2255198537095087
OPENEYE_Name	isochromane
SMILES	c1ccc2c(c1)CCOC2
Canonical_SMILES	O1CCc2c(C1)cccc2
InChI	1/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
InChI_3D	1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
AuxInfo	1/0/N:1,2,3,4,7,9,8,5,6,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s1;s2;s3;s4;s7;s7;s8;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;2.6052,1.5109,0;3.4761,-.0036,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;2.2833,1.8935,0;2.927,1.8936,0;3.9687,.0821,0;3.6456,-.474,0;
Duplicates	ChEBI33225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33225.sdf