CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3642_s0 (1415)

Formula C₉H₁₁ClO₃

MW 202.64

InChIKey MXOAEAUPQDYUQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.072

PSA 49.69

MR 49.8816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.89201

PM7_Total_Energy_ev -2406.22833

PM7_Electronic_Energy_ev -12379.08056

PM7_Dipole_Debye 5.00734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 228.41

PM7_COSMO_Volue_cubic_ang 230.47

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.5270767583408476

OPENEYE_Name (2~{R})-3-(4-chlorophenoxy)propane-1,2-diol

SMILES c1cc(ccc1OCC(CO)O)Cl

Canonical_SMILES OC[C@H](COc1ccc(cc1)Cl)O

InChI 1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

InChI_3D 1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1

AuxInfo 1/0/N:3,4,1,2,7,8,6,9,5,13,10,11,12/E:(1,2)(3,4)/rA:24cCCCCCCCCCOOOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;s9;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-2.5,0;.866,-1.5,0;1.7321,-2,0;3.4641,-3,0;1.2321,-2.866,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.067,0;2.3481,-2.933,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;3.8971,-2.75,0;1.4821,-3.299,0;

Duplicates ChEBI3642_s0;ChEBI59479;ChEBI59480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3642_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3642_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3642_s0.sdf

Formula	C₉H₁₁ClO₃
MW	202.64
InChIKey	MXOAEAUPQDYUQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.072
PSA	49.69
MR	49.8816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.89201
PM7_Total_Energy_ev	-2406.22833
PM7_Electronic_Energy_ev	-12379.08056
PM7_Dipole_Debye	5.00734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	228.41
PM7_COSMO_Volue_cubic_ang	230.47
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.5270767583408476
OPENEYE_Name	(2~{R})-3-(4-chlorophenoxy)propane-1,2-diol
SMILES	c1cc(ccc1OCC(CO)O)Cl
Canonical_SMILES	OC[C@H](COc1ccc(cc1)Cl)O
InChI	1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
InChI_3D	1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1
AuxInfo	1/0/N:3,4,1,2,7,8,6,9,5,13,10,11,12/E:(1,2)(3,4)/rA:24cCCCCCCCCCOOOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;s9;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-2.5,0;.866,-1.5,0;1.7321,-2,0;3.4641,-3,0;1.2321,-2.866,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.067,0;2.3481,-2.933,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;3.8971,-2.75,0;1.4821,-3.299,0;
Duplicates	ChEBI3642_s0;ChEBI59479;ChEBI59480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3642_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3642_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3642_s0.sdf