CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192179 (105833)

Formula C₉H₁₂O

MW 136.19

InChIKey AXPZDYVDTMMLNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

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 2.27

logP 2.2231

PSA 9.23

MR 42.107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.03507

PM7_Total_Energy_ev -1562.27382

PM7_Electronic_Energy_ev -7926.24775

PM7_Dipole_Debye 1.52852

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 191.89

PM7_COSMO_Volue_cubic_ang 185.01

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 2.277705312404131

OPENEYE_Name ethoxymethylbenzene

SMILES c1ccc(cc1)COCC

Canonical_SMILES CCOCc1ccccc1

InChI 1/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI_3D 1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

AuxInfo 1/0/N:7,9,1,2,3,4,5,8,6,10/E:(4,5)(6,7)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,3.0104,0;0,3.0104,0;-2,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;

Duplicates ChEBI192179

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192179.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	AXPZDYVDTMMLNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
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	2.27
logP	2.2231
PSA	9.23
MR	42.107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.03507
PM7_Total_Energy_ev	-1562.27382
PM7_Electronic_Energy_ev	-7926.24775
PM7_Dipole_Debye	1.52852
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	191.89
PM7_COSMO_Volue_cubic_ang	185.01
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	2.277705312404131
OPENEYE_Name	ethoxymethylbenzene
SMILES	c1ccc(cc1)COCC
Canonical_SMILES	CCOCc1ccccc1
InChI	1/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI_3D	1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
AuxInfo	1/0/N:7,9,1,2,3,4,5,8,6,10/E:(4,5)(6,7)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,3.0104,0;0,3.0104,0;-2,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;
Duplicates	ChEBI192179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192179.sdf