CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18663 (7050)

Formula C₃H₇ClO₂

MW 110.54

InChIKey SSZWWUDQMAHNAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP -0.4216

PSA 40.46

MR 23.6546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.17271

PM7_Total_Energy_ev -1320.57465

PM7_Electronic_Energy_ev -4782.58122

PM7_Dipole_Debye 2.31589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev 0.563

PM7_COSMO_Area_square_ang 134.64

PM7_COSMO_Volue_cubic_ang 126.16

PM7_Electron_Affinity_ev -0.563

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 11.311

PM7_Global_Hardness_ev 5.6555

PM7_Global_Softness_ev 0.17681902572716823

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.413875

PM7_Electrophilicity_ev 2.292773074882857

OPENEYE_Name (2~{R})-3-chloropropane-1,2-diol

SMILES C(C(CCl)O)O

Canonical_SMILES OC[C@H](CCl)O

InChI 1/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

InChI_3D 1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1

AuxInfo 1/0/N:2,1,3,6,4,5/rA:13cCCCOOClHHHHHHH/rB:;s1s2;s1;s3;s2;s1;s1;s2;s2;s3;s4;s5;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;

Duplicates ChEBI18663;ChEBI18721_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18663.sdf

Formula	C₃H₇ClO₂
MW	110.54
InChIKey	SSZWWUDQMAHNAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	-0.4216
PSA	40.46
MR	23.6546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.17271
PM7_Total_Energy_ev	-1320.57465
PM7_Electronic_Energy_ev	-4782.58122
PM7_Dipole_Debye	2.31589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	0.563
PM7_COSMO_Area_square_ang	134.64
PM7_COSMO_Volue_cubic_ang	126.16
PM7_Electron_Affinity_ev	-0.563
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	11.311
PM7_Global_Hardness_ev	5.6555
PM7_Global_Softness_ev	0.17681902572716823
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.413875
PM7_Electrophilicity_ev	2.292773074882857
OPENEYE_Name	(2~{R})-3-chloropropane-1,2-diol
SMILES	C(C(CCl)O)O
Canonical_SMILES	OC[C@H](CCl)O
InChI	1/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChI_3D	1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1
AuxInfo	1/0/N:2,1,3,6,4,5/rA:13cCCCOOClHHHHHHH/rB:;s1s2;s1;s3;s2;s1;s1;s2;s2;s3;s4;s5;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;
Duplicates	ChEBI18663;ChEBI18721_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18663.sdf