CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179570 (95541)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey KOCVACNWDMSLBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.9373

PSA 38.69

MR 50.622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.844

PM7_Total_Energy_ev -2302.37288

PM7_Electronic_Energy_ev -12685.80226

PM7_Dipole_Debye 2.84547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 229.5

PM7_COSMO_Volue_cubic_ang 228.23

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.0291377716134997

OPENEYE_Name 4-(ethoxymethyl)-2-methoxy-phenol

SMILES c1cc(c(cc1COCC)OC)O

Canonical_SMILES CCOCc1ccc(c(c1)OC)O

InChI 1/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3

InChI_3D 1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3

AuxInfo 1/0/N:7,8,10,1,2,3,9,4,5,6,11,12,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s5;s6s8;s9s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;2.3818,-.3797,0;4.1124,-1.3822,0;-1.735,2.0001,0;0,3.0104,0;3.2471,-.881,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6324,.053,0;2.1311,-.8123,0;3.8617,-1.8149,0;4.363,-.9496,0;-2.1673,1.7489,0;

Duplicates ChEBI179570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179570.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	KOCVACNWDMSLBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.9373
PSA	38.69
MR	50.622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.844
PM7_Total_Energy_ev	-2302.37288
PM7_Electronic_Energy_ev	-12685.80226
PM7_Dipole_Debye	2.84547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	229.5
PM7_COSMO_Volue_cubic_ang	228.23
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.0291377716134997
OPENEYE_Name	4-(ethoxymethyl)-2-methoxy-phenol
SMILES	c1cc(c(cc1COCC)OC)O
Canonical_SMILES	CCOCc1ccc(c(c1)OC)O
InChI	1/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3
InChI_3D	1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3
AuxInfo	1/0/N:7,8,10,1,2,3,9,4,5,6,11,12,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s5;s6s8;s9s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;2.3818,-.3797,0;4.1124,-1.3822,0;-1.735,2.0001,0;0,3.0104,0;3.2471,-.881,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6324,.053,0;2.1311,-.8123,0;3.8617,-1.8149,0;4.363,-.9496,0;-2.1673,1.7489,0;
Duplicates	ChEBI179570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179570.sdf