CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194639 (107813)

Formula C₉H₁₁ClO

MW 170.64

InChIKey ZHBIWFGGIKFSHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.2649

PSA 20.23

MR 47.1938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.48665

PM7_Total_Energy_ev -1816.2636

PM7_Electronic_Energy_ev -9084.67499

PM7_Dipole_Debye 3.68298

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 207.84

PM7_COSMO_Volue_cubic_ang 208.43

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 9.368

PM7_Global_Hardness_ev 4.684

PM7_Global_Softness_ev 0.2134927412467976

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.171

PM7_Electrophilicity_ev 2.5839453458582406

OPENEYE_Name 3-(4-chlorophenyl)propan-1-ol

SMILES c1cc(ccc1CCCO)Cl

Canonical_SMILES OCCCc1ccc(cc1)Cl

InChI 1/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2

InChI_3D 1S/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2

AuxInfo 1/0/N:8,7,1,2,3,4,9,5,6,11,10/E:(3,4)(5,6)/rA:22nCCCCCCCCCOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.433,-4.25,0;

Duplicates ChEBI194639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194639.sdf

Formula	C₉H₁₁ClO
MW	170.64
InChIKey	ZHBIWFGGIKFSHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.2649
PSA	20.23
MR	47.1938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.48665
PM7_Total_Energy_ev	-1816.2636
PM7_Electronic_Energy_ev	-9084.67499
PM7_Dipole_Debye	3.68298
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	207.84
PM7_COSMO_Volue_cubic_ang	208.43
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	9.368
PM7_Global_Hardness_ev	4.684
PM7_Global_Softness_ev	0.2134927412467976
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.171
PM7_Electrophilicity_ev	2.5839453458582406
OPENEYE_Name	3-(4-chlorophenyl)propan-1-ol
SMILES	c1cc(ccc1CCCO)Cl
Canonical_SMILES	OCCCc1ccc(cc1)Cl
InChI	1/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
InChI_3D	1S/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
AuxInfo	1/0/N:8,7,1,2,3,4,9,5,6,11,10/E:(3,4)(5,6)/rA:22nCCCCCCCCCOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.433,-4.25,0;
Duplicates	ChEBI194639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194639.sdf